Gaussian 09 GINC-KIMIK2029 CBGUSER 000242460 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.2760999999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,12,21,13,10,14,11,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:34SSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s2;;s1;s2;s10s11;s1;s7s11;s10;s14s15;s13;s13;s17;s18;s9s19s20;s12;s15;s16;s17;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21968.inp" -scrdir="/scratch/" chk=000242460.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 000242460 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 32 32 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 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 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 1 1 1 1 2 2 2 2 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 3 4 10 13 5 6 8 11 14 29 30 31 32 21 33 34 12 15 12 14 22 17 18 16 16 23 24 19 25 20 26 21 27 21 28 1.4557 1.4616 1.7342 1.7221 1.4466 1.4666 1.7194 1.6987 1.3732 1.0073 1.0346 1.017 1.0176 1.3959 1.0067 1.0065 1.383 1.4153 1.4077 1.4204 1.1016 1.4008 1.4022 1.4329 1.3765 1.101 1.0867 1.3893 1.0962 1.3885 1.0987 1.4175 1.0854 1.4178 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 10 5 5 5 6 6 8 14 14 29 2 2 31 21 21 33 1 1 12 2 2 12 10 10 11 1 1 17 7 7 11 10 10 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 9 9 19 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 10 13 10 13 13 6 8 11 8 11 11 29 30 30 31 32 32 33 34 34 12 15 15 12 14 14 11 22 22 17 18 18 11 16 16 16 23 23 15 24 24 19 25 25 20 26 26 21 27 27 21 28 28 19 20 20 119.0944 108.6946 107.9921 106.3012 109.2037 104.6259 120.5932 105.2543 110.8145 104.4923 109.0923 105.263 120.5769 122.0088 115.9578 118.3535 118.2625 109.0524 119.2436 119.2747 114.7383 122.1588 118.4221 119.394 118.2584 123.1791 118.556 121.7537 119.9075 118.3388 120.3893 119.9596 119.6069 121.6923 118.8002 119.4991 120.8387 118.9327 120.2283 119.8824 119.704 120.4125 120.9005 119.7457 119.3508 120.8816 119.5826 119.5331 119.2294 120.2786 120.4919 119.2478 120.2261 120.526 119.9321 119.9005 120.1112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 10 10 5 5 6 6 11 11 5 5 6 6 8 8 29 29 30 30 33 33 34 34 1 1 15 15 1 1 12 12 2 2 14 14 2 2 12 12 1 1 18 18 1 1 17 17 7 7 11 11 10 10 23 23 13 13 25 25 13 13 26 26 17 17 27 27 18 18 28 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 10 10 10 13 13 13 13 13 13 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 21 21 21 21 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 15 12 15 12 15 17 18 17 18 17 18 31 32 31 32 31 32 12 14 12 14 12 14 11 16 11 16 19 20 19 20 11 22 11 22 16 23 16 23 10 22 10 22 7 16 7 16 19 25 19 25 20 26 20 26 15 24 15 24 14 24 14 24 21 27 21 27 21 28 21 28 9 20 9 20 9 19 9 19 -59.2167 118.9485 171.4531 -10.3818 55.9538 -125.881 -162.5023 15.0685 -31.621 145.9499 81.837 -100.5922 132.5554 -2.7816 4.578 -130.759 -110.3023 114.3607 28.1812 -152.7573 163.2332 -17.7053 -85.1159 93.9456 175.4303 -5.6299 9.7594 -171.3007 166.3184 -16.4039 16.5855 -166.1368 179.1035 -0.8038 0.9556 -178.9517 -177.6362 2.165 0.581 -179.6178 176.2244 -3.8668 -2.8813 177.0274 3.1557 -175.7769 -177.7854 3.282 179.1433 -0.2143 1.5639 -177.7937 -179.2351 0.1672 -1.6452 177.7572 179.1935 -0.4066 -1.8429 178.557 -0.1145 179.4827 -179.9131 -0.3159 -0.4111 179.5762 178.949 -1.0637 0.5699 -179.4495 -178.8328 1.1479 176.5983 -0.6736 -3.389 179.3391 -176.6782 0.5946 3.3412 -179.386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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= 12880 NPrTT= 64739 LenC2= 11028 LenP2D= 34204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.91D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00173 0.00828 0.00856 0.01474 0.01745 0.01763 0.01805 0.01817 0.01881 0.01915 0.01921 0.02000 0.02021 0.02045 0.02059 0.02088 0.02110 0.02117 0.02119 0.02162 0.02176 0.02211 0.02234 0.02512 0.02999 0.03626 0.09966 0.10172 0.10710 0.11815 0.13246 0.13620 0.14135 0.15462 0.15758 0.15947 0.15977 0.15992 0.15997 0.15999 0.16003 0.16020 0.16052 0.16097 0.16283 0.17895 0.18616 0.19846 0.21969 0.22382 0.22513 0.23017 0.23646 0.24182 0.24425 0.24819 0.24925 0.24990 0.25059 0.25510 0.27787 0.32642 0.33445 0.33595 0.33697 0.33892 0.34123 0.35217 0.35293 0.35357 0.36971 0.39260 0.40204 0.41235 0.42031 0.42319 0.43583 0.44204 0.44277 0.44655 0.44835 0.46078 0.46351 0.46456 0.46553 0.47134 0.47892 0.48642 0.50166 0.52368 0.53888 0.73334 0.88818 0.91402 0.95610 RFO step: Lambda=-1.95539627D-07. 1 2 3 0.00178907 0.00000127 0.00000000 0.00000108 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.09641 3.10100 3.56683 3.54793 3.06917 3.10334 3.47130 3.53830 2.59869 1.92141 1.94492 1.95371 1.95234 2.62715 1.91990 1.91986 2.64335 2.66343 2.65264 2.70648 2.07277 2.65705 2.65728 2.71287 2.64698 2.07004 2.07056 2.65674 2.06950 2.65673 2.06993 2.70104 2.07137 2.70109 2.07148 2.16296 1.85293 1.86334 1.83745 1.86706 1.86180 2.11900 1.93662 1.89810 1.78305 1.91577 1.77963 2.09239 2.08518 2.09284 1.87912 1.92102 1.97768 2.11086 2.11049 2.06120 2.07606 2.06834 2.13701 2.02445 2.09458 2.16414 2.04050 2.12682 2.11518 2.07337 2.06665 2.14109 2.14432 2.11642 2.02224 2.08308 2.08086 2.11827 2.11838 2.06944 2.09519 2.06962 2.09706 2.11609 2.06984 2.09561 2.11722 2.10327 2.09015 2.08970 2.10299 2.09039 2.08972 2.10161 2.10253 2.07899 -0.46123 2.61787 -2.78198 0.29712 1.52136 -1.68273 -2.72303 0.35127 -0.37485 2.69945 1.58468 -1.62421 1.66737 -0.49602 -0.61555 -2.77894 -2.59709 1.52271 0.29655 -2.85143 2.65235 -0.49563 -1.75012 1.38509 -3.13921 0.02480 0.17359 -2.94559 3.11504 -0.01547 0.01236 -3.11815 3.11003 0.00768 0.03352 -3.06883 -3.08122 0.01358 -0.00443 3.09037 3.08207 -0.09848 -0.05285 3.04978 0.06890 -3.09399 -3.07961 0.04068 3.10562 -0.00546 0.03435 -3.07673 -3.10573 0.00197 -0.03420 3.07349 3.11204 -0.00941 -0.00863 -3.13007 -0.00834 3.11282 -3.10210 0.01906 -0.01005 -3.13923 3.10069 -0.02850 0.00974 3.13751 -3.09751 0.03026 3.13969 -0.01284 -0.01431 3.11635 -3.13954 0.01299 0.01587 -3.11478 0.00010 0.00003 -0.00002 0.00000 0.00005 -0.00006 0.00014 -0.00006 -0.00001 0.00001 -0.00001 0.00005 0.00005 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00002 -0.00004 -0.00006 0.00012 0.00000 -0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 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 0.00009 0.00015 0.00002 0.00009 0.00014 0.00005 0.00107 -0.00033 -0.00003 0.00000 0.00001 0.00015 0.00016 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00006 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00012 0.00000 0.00006 0.00003 0.00003 0.00003 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0.00045 -0.00012 0.00041 -0.00016 3.09653 3.10115 3.56684 3.54799 3.06935 3.10329 3.47264 3.53787 2.59864 1.92142 1.94492 1.95394 1.95258 2.62719 1.91992 1.91988 2.64333 2.66348 2.65278 2.70654 2.07274 2.65709 2.65729 2.71293 2.64697 2.07003 2.07056 2.65680 2.06949 2.65677 2.06992 2.70105 2.07137 2.70112 2.07149 2.16273 1.85310 1.86335 1.83740 1.86721 1.86176 2.11933 1.93615 1.89806 1.78301 1.91547 1.78021 2.09240 2.08513 2.09301 1.87817 1.92006 1.97680 2.11080 2.11049 2.06118 2.07620 2.06825 2.13696 2.02444 2.09463 2.16410 2.04056 2.12692 2.11503 2.07332 2.06666 2.14114 2.14438 2.11639 2.02222 2.08313 2.08081 2.11827 2.11840 2.06941 2.09520 2.06961 2.09707 2.11608 2.06979 2.09551 2.11737 2.10324 2.09021 2.08966 2.10301 2.09045 2.08964 2.10163 2.10250 2.07902 -0.46283 2.61623 -2.78337 0.29569 1.51984 -1.68429 -2.72420 0.35020 -0.37620 2.69820 1.58333 -1.62546 1.66725 -0.49383 -0.61576 -2.77685 -2.59715 1.52495 0.29676 -2.85120 2.65272 -0.49524 -1.74964 1.38558 -3.13857 0.02548 0.17334 -2.94579 3.11407 -0.01702 0.01390 -3.11719 3.10971 0.00742 0.03323 -3.06906 -3.08094 0.01369 -0.00418 3.09045 3.08226 -0.09835 -0.05268 3.04990 0.06889 -3.09404 -3.07961 0.04065 3.10548 -0.00533 0.03411 -3.07670 -3.10558 0.00201 -0.03395 3.07364 3.11198 -0.00945 -0.00865 -3.13008 -0.00842 3.11272 -3.10201 0.01913 -0.01000 -3.13919 3.10046 -0.02873 0.00968 3.13749 -3.09746 0.03035 3.13925 -0.01271 -0.01474 3.11649 -3.13909 0.01287 0.01628 -3.11494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000023 0.005395 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.279322e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 2 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 3 4 10 13 5 6 8 11 14 29 30 31 32 21 33 34 12 15 12 14 22 17 18 16 16 23 24 19 25 20 26 21 27 21 28 1.6385 1.641 1.8875 1.8775 1.6241 1.6422 1.8369 1.8724 1.3752 1.0168 1.0292 1.0339 1.0331 1.3902 1.016 1.0159 1.3988 1.4094 1.4037 1.4322 1.0969 1.4061 1.4062 1.4356 1.4007 1.0954 1.0957 1.4059 1.0951 1.4059 1.0954 1.4293 1.0961 1.4294 1.0962 -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 = -0.0001|-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 = 0.0001|-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 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 3 3 3 4 4 10 5 5 5 6 6 8 14 14 29 2 2 31 21 21 33 1 1 12 2 2 12 10 10 11 1 1 17 7 7 11 10 10 16 14 14 15 13 13 19 13 13 20 17 17 21 18 18 21 9 9 19 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 10 13 10 13 13 6 8 11 8 11 11 29 30 30 31 32 32 33 34 34 12 15 15 12 14 14 11 22 22 17 18 18 11 16 16 16 23 23 15 24 24 19 25 25 20 26 26 21 27 27 21 28 28 19 20 20 123.9287 106.165 106.7615 105.2779 106.9747 106.6731 121.4095 110.9602 108.753 102.1614 109.7656 101.9656 119.8848 119.472 119.911 107.6657 110.0665 113.3127 120.9431 120.9224 118.0983 118.9493 118.507 122.4417 115.9924 120.0106 123.9958 116.9121 121.8579 121.191 118.7953 118.4105 122.6754 122.8607 121.262 115.8658 119.3518 119.2245 121.3678 121.3743 118.5699 120.0457 118.5804 120.1529 121.2431 118.5933 120.0698 121.3077 120.5085 119.7567 119.731 120.4927 119.7705 119.7321 120.4135 120.4662 119.1173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 13 13 3 3 4 4 10 10 5 5 6 6 11 11 5 5 6 6 8 8 29 29 30 30 33 33 34 34 1 1 15 15 1 1 12 12 2 2 14 14 2 2 12 12 1 1 18 18 1 1 17 17 7 7 11 11 10 10 23 23 13 13 25 25 13 13 26 26 17 17 27 27 18 18 28 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 10 10 10 10 13 13 13 13 13 13 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 21 21 21 21 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 15 12 15 12 15 17 18 17 18 17 18 31 32 31 32 31 32 12 14 12 14 12 14 11 16 11 16 19 20 19 20 11 22 11 22 16 23 16 23 10 22 10 22 7 16 7 16 19 25 19 25 20 26 20 26 15 24 15 24 14 24 14 24 21 27 21 27 21 28 21 28 9 20 9 20 9 19 9 -26.4265 149.9929 -159.3957 17.0238 87.1675 -96.4131 -156.018 20.1263 -21.4773 154.667 90.7955 -93.0602 95.5333 -28.4198 -35.2684 -159.2216 -148.8022 87.2446 16.991 -163.3747 151.9682 -28.3975 -100.2747 79.3596 -179.8636 1.421 9.9457 -168.7696 178.4787 -0.8861 0.7081 -178.6568 178.1919 0.4403 1.9203 -175.8313 -176.5409 0.7779 -0.2536 177.0652 176.5899 -5.6425 -3.0282 174.7394 3.9476 -177.2728 -176.4489 2.3307 177.9388 -0.313 1.968 -176.2838 -177.945 0.1127 -1.9595 176.0982 178.3065 -0.5393 -0.4942 -179.34 -0.4777 178.3513 -177.7372 1.0918 -0.5755 -179.8645 177.6564 -1.6327 0.5581 179.7661 -177.4744 1.7336 179.891 -0.7356 -0.8198 178.5536 -179.8825 0.7444 0.9092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2760999999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,21,13,10,14,11,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:34SSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s2;;s1;s2;s10s11;s1;s7s11;s10;s14s15;s13;s13;s17;s18;s9s19s20;s12;s15;s16;s17;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.389683 0.000000 1.455719 5.657236 0.000000 1.461589 6.507501 2.514858 0.000000 5.397417 1.446605 5.340788 6.705232 0.000000 6.571776 1.466563 6.832057 7.569217 2.530403 0.000000 5.921018 3.082769 6.522397 6.453112 4.394267 2.645405 0.000000 5.929669 1.719365 6.459542 6.985641 2.521445 2.523701 3.865547 0.000000 5.917766 7.759840 6.513399 6.549608 7.499251 9.153115 9.507412 6.967541 0.000000 1.734213 3.971836 2.597104 2.562548 4.319247 5.009715 4.188829 4.635734 6.571888 0.000000 4.047939 1.698738 4.521146 4.993252 2.593225 2.581915 2.439850 2.716561 7.459727 2.437879 0.000000 2.733714 2.670514 3.200795 3.858064 2.949608 3.852575 3.701932 3.446556 6.504156 1.382959 1.407697 0.000000 1.722099 5.561689 2.575544 2.599556 5.462961 6.915193 6.629839 5.644948 4.195679 2.735202 4.539785 3.225335 0.000000 4.549061 2.746709 5.190737 5.133730 3.878299 2.988577 1.373209 3.607420 8.413019 2.816075 1.420447 2.431240 5.297066 0.000000 2.710572 4.514947 3.657164 2.832653 5.192623 5.228720 3.670759 5.189166 7.610988 1.415343 2.818759 2.416023 3.852037 2.431747 0.000000 4.000785 4.055962 4.824620 4.204025 5.031088 4.418436 2.415550 4.784065 8.457149 2.428029 2.464839 2.799860 4.993844 1.432924 1.376493 0.000000 2.714528 6.191609 3.855513 3.000269 6.314587 7.493001 6.981374 5.948675 3.695884 3.453865 5.149186 4.029228 1.400833 5.721179 4.237271 5.305919 0.000000 2.709900 5.651861 2.897033 3.819361 5.215135 7.091192 7.306768 5.707181 3.695232 3.636202 4.992414 3.686553 1.402199 6.018117 4.941980 5.978301 2.422676 0.000000 4.010257 6.811555 4.984556 4.358404 6.855786 8.152581 7.900348 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5.240325 6.918142 5.725520 7.364865 6.259663 7.067321 3.687728 6.544736 6.088251 7.467769 5.411152 8.187069 6.353592 5.399753 4.236379 1.726743 0.000000 6.650224 9.400057 7.095922 7.454173 9.179743 10.966502 10.485801 8.789107 1.015968 7.458148 8.689295 7.748069 4.796941 9.381098 8.175931 9.099404 4.557908 4.059377 3.372787 2.661939 2.101766 7.511559 8.226701 9.808592 5.522324 4.790902 3.701296 2.469864 11.049988 10.918191 9.630915 7.960345 0.000000 6.650951 9.891552 7.445648 7.110752 9.899660 11.378439 10.459401 9.301708 1.015948 7.450066 8.906925 8.007700 4.796082 9.358754 7.899031 8.843492 4.058095 4.557655 2.660527 3.373161 2.101542 7.992710 7.749741 9.395840 4.788185 5.523106 2.467806 3.702373 10.883094 11.032516 10.188819 8.600945 1.742589 0.000000 0.4080048 0.1384936 0.1258583 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= 245 245 245 245 245 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 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= 12880 NPrTT= 64739 LenC2= 10706 LenP2D= 32859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.98D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1723.68868890465 -1723.60238702581 0.086301878842 -1724.28302506094 -0.680638035137 -1724.43754901837 -0.154523957431 -1724.57200149233 -0.134452473960 -1724.58447228564 -0.012470793307 -1724.58650027273 -0.002027987092 -1724.58689720560 -0.000396932862 -1724.58691756450 -0.000020358903 -1724.58691839103 -0.000000826530 -1724.58680538494 0.000113006085 -1724.58680584676 -0.000000461821 -1724.58680563484 0.000000211927 -1724.58680610289 -0.000000468053 -1724.58680611376 -0.000000010874 -1724.58680611444 -0.000000000680 -1724.58680611449 -0.000000000050 -1724.58680611453 -0.000000000039 -1724.58680611450 0.000000000036 -1724.58680611 19 1.721323649861e+03 -8.156280898631e+03 2.662323527587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.08334340e-01 -1.66352902e+00 -3.02317001e+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 16 16 8 8 8 8 7 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 -0.017981829 -0.072621754 -0.060105503 0.055712084 0.012212684 -0.087099565 -0.016048482 -0.018592079 0.181160113 0.051507348 0.152428564 -0.067735622 0.061106552 -0.074368167 0.156325217 -0.160279168 0.005661106 -0.032001216 -0.014492211 -0.006901636 -0.001797715 0.017114055 -0.026662942 -0.034124458 -0.000353932 0.007399384 0.004161883 -0.054542208 -0.002704428 -0.031085975 0.035097613 0.070680068 -0.001256517 0.003400424 -0.018543292 0.009269251 0.038177095 -0.043914650 -0.019353172 -0.015349423 0.002586619 -0.013014793 0.014727213 0.012419749 0.000884200 -0.005443463 -0.009642601 0.003199097 -0.003760154 0.013249047 -0.009290292 -0.010199837 0.000211179 0.016257882 0.000593769 -0.002655687 0.003422874 0.003177355 0.000652256 -0.004815873 0.005932228 -0.014005975 -0.006116868 -0.001378523 0.001107008 -0.001305920 -0.000088382 -0.003705876 0.001133527 -0.003938172 0.002754659 -0.002733478 -0.000397053 0.000768090 0.000782756 0.000199629 0.001938177 -0.001387058 0.003039089 -0.000115081 -0.006005819 0.001602147 -0.005143067 0.003235982 0.000048289 0.010341281 -0.005233036 0.009699600 0.002164234 0.002280199 -0.010287337 0.008345609 -0.005038301 0.009070357 0.001847551 0.011040789 0.000727809 -0.008914387 0.007639523 0.003607517 0.001724358 -0.011292113 0.181160113 0.040125904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1724.72782740634 -1724.72786020414 -0.000032797798 -1724.72785105148 0.000009152656 -1724.72786122934 -0.000010177861 -1724.72786170214 -0.000000472794 -1724.72786173135 -0.000000029208 -1724.72786175344 -0.000000022096 -1724.72786175465 -0.000000001208 -1724.72786175474 -0.000000000087 -1724.72786175474 -0.000000000007 -1724.72786175481 -0.000000000061 -1724.72786175 11 1.718277725922e+03 -7.946448188189e+03 2.559932337318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428547. IVT= 212154 IEndB= 212154 NGot= 939524096 MDV= 431192562 LenX= 431192562 LenY= 431128617 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.324569 -88.284893 -18.781764 -18.779861 -18.749935 -18.749613 -14.043326 -14.032564 -14.031653 -9.999404 -9.977284 -9.972117 -9.954518 -9.952068 -9.944747 -9.943212 -9.937744 -9.931828 -9.931322 -9.923961 -9.923826 -7.915080 -7.876671 -5.934702 -5.933610 -5.932248 -5.896503 -5.894573 -5.893854 -0.994710 -0.954930 -0.898770 -0.875809 -0.865384 -0.864164 -0.832355 -0.807667 -0.790361 -0.734491 -0.714920 -0.700092 -0.694532 -0.652523 -0.635355 -0.591646 -0.582106 -0.576183 -0.549316 -0.515959 -0.504395 -0.500779 -0.496131 -0.490393 -0.482146 -0.469239 -0.448892 -0.439660 -0.433020 -0.421196 -0.416694 -0.413463 -0.406108 -0.397610 -0.386264 -0.380852 -0.377913 -0.366198 -0.362676 -0.352821 -0.326527 -0.312596 -0.299036 -0.285907 -0.271410 -0.267710 -0.258336 -0.257619 -0.248008 -0.243664 -0.239869 -0.227826 -0.227005 -0.225676 -0.211697 -0.196830 -0.098788 -0.088011 -0.074216 -0.058571 -0.055819 -0.049592 -0.033101 -0.019082 -0.004816 0.008190 0.017459 0.021986 0.041909 0.044338 0.057710 0.076960 0.086019 0.089024 0.097208 0.104178 0.112083 0.125468 0.134135 0.139179 0.145725 0.146645 0.155723 0.169762 0.185927 0.197172 0.204987 0.214145 0.229378 0.243740 0.249906 0.258381 0.264284 0.269869 0.288586 0.295824 0.300698 0.314677 0.318723 0.321379 0.326708 0.332232 0.332484 0.344405 0.345751 0.358371 0.362923 0.364835 0.369330 0.376777 0.381373 0.383132 0.385729 0.394229 0.404049 0.407489 0.414554 0.420237 0.427456 0.433736 0.440536 0.443297 0.449884 0.456674 0.471942 0.475709 0.488160 0.493163 0.498787 0.512890 0.540989 0.559502 0.570386 0.574976 0.587582 0.594250 0.605173 0.610314 0.612027 0.621057 0.631077 0.641425 0.655665 0.662478 0.679691 0.690639 0.703153 0.719944 0.723331 0.735825 0.759057 0.776621 0.786199 0.787962 0.801223 0.806714 0.816302 0.819310 0.828816 0.842848 0.875407 0.877468 0.885357 0.892113 0.903913 0.919757 0.927429 0.940367 0.954324 0.969790 0.984945 1.006939 1.022208 1.027475 1.041474 1.059828 1.078131 1.092024 1.110380 1.124056 1.167532 1.177443 1.198509 1.210390 1.309803 1.330039 1.363818 1.384663 1.402928 1.439453 1.454732 1.474195 1.532097 1.536359 5.025043 5.047996 5.074935 5.093413 5.130661 5.190348 7.342385 7.488227 22.236923 22.273630 22.511208 22.536096 22.554748 22.561195 22.613338 22.637643 22.678604 22.688460 22.745565 22.767407 31.367468 31.469727 31.479910 41.416297 41.432185 41.455776 41.460748 191.581032 191.751597 121.098398 121.098056 29.118508 29.119065 29.119163 29.119127 22.047479 22.045854 22.046875 15.956995 15.958130 15.952744 15.953035 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10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74101 1.22741 0.97763 1.00505 1.12041 0.65955 1.79775 1.79704 1.79702 0.20931 0.20840 0.20863 0.70847 0.70756 0.70466 0.48648 0.37364 0.40132 0.74104 1.22736 0.97793 1.00506 1.14210 0.59666 1.79724 1.79743 1.79579 0.20845 0.20970 0.20883 0.70818 0.69919 0.68901 0.38407 0.49491 0.38210 1.13286 0.85891 0.97859 1.01445 1.23940 1.14815 0.87391 0.49632 0.47559 0.31379 1.13285 0.85892 0.97768 1.01302 1.22415 0.85454 1.18479 0.49087 0.30738 0.49819 1.13288 0.85886 0.98276 1.01309 1.17753 1.19332 0.88667 0.47488 0.48165 0.30806 1.13284 0.85895 0.97480 1.01685 0.84153 1.22587 1.20303 0.29985 0.50678 0.49713 1.15904 0.83134 0.81488 0.76973 0.99534 1.09506 1.06357 0.23404 0.37898 0.33247 1.15965 0.83076 0.85777 0.86193 0.97185 0.98355 1.02380 0.22817 0.33215 0.45422 1.15902 0.83141 0.81128 0.75824 1.06495 1.00764 1.08415 0.34414 0.26112 0.36756 1.17439 0.81392 0.73889 0.57439 0.81424 0.90273 0.86985 0.04451 0.07895 0.07774 1.17434 0.81388 0.73530 0.62692 0.86845 0.81773 0.91185 0.13466 0.03659 0.10373 1.17437 0.81395 0.75326 0.56638 0.85994 0.87316 0.88585 -0.00593 0.15081 0.19398 1.17439 0.81396 0.73959 0.56918 0.82943 0.87292 0.88554 0.11335 0.00848 0.09560 1.17443 0.81399 0.77168 0.31565 0.85157 0.87375 0.83159 0.00156 -0.12707 -0.03912 1.17441 0.81403 0.75817 0.54542 0.89546 0.88006 0.83107 0.07163 0.18432 0.06017 1.17432 0.81413 0.74824 0.53632 0.88500 0.86396 0.88107 0.10008 0.13652 0.21475 1.17440 0.81406 0.75591 0.53500 0.83622 0.93779 0.83594 0.05241 0.18493 0.08659 1.17440 0.81406 0.75584 0.53906 0.85529 0.88091 0.87411 0.13045 -0.00418 0.19911 1.17432 0.81417 0.74572 0.53749 0.87628 0.88070 0.87532 0.20890 0.06640 0.21219 1.17432 0.81417 0.74548 0.53909 0.86184 0.91174 0.85880 0.15987 0.19407 0.13661 1.17447 0.81413 0.77286 0.30864 0.81050 0.88510 0.85293 0.02897 -0.12606 -0.03334 0.49790 0.17840 0.50541 0.21030 0.51209 0.24910 0.50790 0.21906 0.50721 0.21475 0.51368 0.25721 0.51361 0.25639 0.49383 0.19119 0.46814 0.16565 0.48494 0.17260 0.48758 0.18828 0.49413 0.19202 0.49416 0.19216 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 S S O O O O N 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 0.868641 0.934950 -0.531964 -0.542391 -0.509685 -0.557621 -0.674462 -0.703848 -0.689508 -0.089603 -0.223450 -0.265755 -0.102447 0.531971 -0.214732 -0.354393 -0.213254 -0.219042 -0.391486 -0.395995 0.511800 0.323692 0.284283 0.238809 0.273041 0.278034 0.229111 0.230003 0.314976 0.366217 0.342454 0.324134 0.313848 0.313674 0.00000 1.42659153e+00 -1.89586450e+00 -3.67817752e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6260 -4.8188 -9.3490 11.1253 -115.1996 -127.6880 -146.7295 -24.8226 3.9258 -9.0839 14.6728 2.1843 -16.8571 -24.8226 3.9258 -9.0839 297.0227 -86.1929 -75.6178 13.1861 -57.8074 -163.5204 21.8336 21.2546 -56.1294 -6.7562 -7438.3041 -1996.2999 -1297.8264 -825.0740 -191.6523 -251.3195 -37.4282 -68.2330 -79.3847 -1350.0625 -1362.2442 -561.1382 61.4756 33.9612 -177.4323 0 -1724.7278618 4.07E-9 3.588E-5 10.9088582,1.6240033,-12.5328615,-18.4550179,2.9187376,-6.7536896 C01 [X(C12H13N3O4S2)] 1.4265915 -1.8958645 -3.6781775 @ -0.000008642 0.000014866 -0.000127894 -0.000057911 0.000154770 0.000051609 -0.000016063 -0.000010344 0.000092719 0.000010763 0.000030807 -0.000009184 0.000025474 -0.000011032 0.000045362 0.000068492 0.000006038 -0.000033479 -0.000023081 -0.000001341 0.000011575 0.000036282 -0.000030444 -0.000130160 -0.000004483 -0.000011125 -0.000004054 0.000039153 -0.000019216 0.000056759 -0.000104596 -0.000025715 0.000018695 0.000069427 0.000006469 -0.000011651 -0.000016624 0.000009462 0.000028793 -0.000041371 -0.000035090 0.000002812 -0.000015942 0.000012535 -0.000046395 0.000022925 0.000024094 -0.000004394 -0.000020731 0.000014129 -0.000024320 -0.000010956 -0.000004494 0.000012055 0.000014738 -0.000005695 -0.000015237 -0.000002219 -0.000010114 0.000009127 0.000018043 0.000011288 0.000014524 -0.000005431 0.000012317 -0.000003738 -0.000003555 -0.000008270 -0.000005738 -0.000008721 -0.000008704 -0.000015195 -0.000001257 -0.000002859 -0.000003354 -0.000001365 0.000020907 0.000001212 0.000005345 -0.000010157 -0.000005427 0.000010687 0.000001661 0.000006789 0.000009908 -0.000011226 -0.000017680 0.000017572 -0.000007888 0.000006547 -0.000041080 -0.000050410 0.000045338 0.000025324 -0.000043608 0.000038045 0.000003216 -0.000009082 0.000017795 0.000006678 -0.000002530 -0.000001856 314.2760999999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,21,13,10,14,11,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:34SSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s2;;s1;s2;s10s11;s1;s7s11;s10;s14s15;s13;s13;s17;s18;s9s19s20;s12;s15;s16;s17;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000242460 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H13N3O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2760999999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,12,21,13,10,14,11,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:34SSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s2;;s1;s2;s10s11;s1;s7s11;s10;s14s15;s13;s13;s17;s18;s9s19s20;s12;s15;s16;s17;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27104.inp" -scrdir="/scratch/" chk=000242460-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 000242460 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 32 32 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 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 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| 0.000114 0.000042 0.082746 0.029388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.938780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1943.5102305701 252 580 252 85 85 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 0 314.2760999999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,21,13,10,14,11,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:34SSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s2;;s1;s2;s10s11;s1;s7s11;s10;s14s15;s13;s13;s17;s18;s9s19s20;s12;s15;s16;s17;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.611409 0.000000 1.638548 5.543211 0.000000 1.640979 6.841623 2.894692 0.000000 5.519014 1.624135 4.992797 6.927576 0.000000 6.897197 1.642215 6.878812 7.937019 2.848630 0.000000 6.098859 3.150975 6.726573 6.686972 4.669655 2.827367 0.000000 6.347943 1.836935 6.505454 7.627458 2.854225 2.709650 3.666816 0.000000 6.071120 9.174843 6.713609 6.725237 9.073374 10.707854 9.992642 8.631816 0.000000 1.887485 4.091965 2.823031 2.808506 4.441230 5.231572 4.213783 4.861945 6.892707 0.000000 4.137226 1.872386 4.478290 5.164911 2.845865 2.877911 2.465690 2.882068 8.284465 2.388418 0.000000 2.841683 2.789260 3.106403 4.075920 3.050252 4.084387 3.762048 3.722618 7.337568 1.398802 1.403718 0.000000 1.877482 6.286072 2.825622 2.831376 6.191622 7.742666 6.942152 6.520716 4.194389 3.020099 4.984812 3.761040 0.000000 4.724974 2.870462 5.406210 5.369595 4.151613 3.231045 1.375167 3.572484 8.864285 2.839002 1.432208 2.503961 5.608379 0.000000 2.844009 4.661944 4.060154 3.040697 5.386445 5.482405 3.729347 5.324470 7.495684 1.409425 2.791223 2.461365 3.856049 2.473203 0.000000 4.155180 4.177508 5.184713 4.415708 5.262344 4.648773 2.449693 4.787020 8.455079 2.425674 2.430247 2.846683 5.081837 1.435586 1.400720 0.000000 2.836378 7.263550 4.083745 3.096205 7.378314 8.640621 7.449844 7.322584 3.730064 3.799540 5.823347 4.762439 1.406051 6.170336 4.196830 5.405852 0.000000 2.830981 6.266840 3.076033 4.081205 5.910900 7.845627 7.497568 6.358137 3.730373 3.817579 5.332659 4.104744 1.406170 6.213551 4.886474 5.972814 2.467617 0.000000 4.145994 8.103009 5.203706 4.476645 8.192457 9.535193 8.411225 7.890798 2.446954 5.026229 6.821187 5.825460 2.417607 7.197850 5.424192 6.517673 1.405888 2.838538 0.000000 4.142414 7.224400 4.457914 5.205969 6.902287 8.822270 8.453648 7.006389 2.447620 5.040015 6.408075 5.302168 2.417865 7.235060 5.973291 6.994691 2.838864 1.405882 2.464609 0.000000 4.680931 8.094788 5.373299 5.384251 7.992731 9.627507 8.882329 7.750408 1.390226 5.559388 7.089624 6.067197 2.804180 7.688184 6.214495 7.245474 2.461662 2.461486 1.429328 1.429354 0.000000 2.979668 2.892596 2.693687 4.447849 2.546766 4.357660 4.645286 3.861512 7.221474 2.186185 2.183649 1.096865 3.771981 3.492341 3.459328 3.942118 4.984331 3.774273 5.958545 4.992032 5.975104 0.000000 2.930610 5.756197 4.358479 2.539377 6.428806 6.549871 4.627023 6.371783 7.453511 2.166563 3.885855 3.438400 3.881359 3.472378 1.095420 2.181592 3.925284 5.115144 5.191029 6.139385 6.185267 4.344737 0.000000 5.010265 5.050793 6.145628 4.987395 6.251287 5.273497 2.681736 5.553799 9.105161 3.421799 3.427240 3.942090 5.892482 2.183100 2.167817 1.095691 6.015176 6.881241 7.091127 7.838494 7.942508 5.037002 2.519620 0.000000 2.944520 7.575478 4.411878 2.633606 7.832173 8.825533 7.340764 7.742501 4.627462 3.805031 5.961143 4.987276 2.173295 6.084817 3.871369 5.104685 1.095130 3.450731 2.184708 3.933067 3.461881 5.388858 3.336852 5.561245 0.000000 2.933859 5.804511 2.600924 4.399123 5.202418 7.407099 7.427053 6.064171 4.628851 3.836704 5.091282 3.824010 2.172703 6.162771 5.099481 6.116407 3.450267 1.095360 3.932851 2.185573 3.462355 3.225948 5.481570 7.111768 4.338754 0.000000 5.005801 8.963302 6.179265 5.065222 9.164754 10.334352 8.994554 8.673033 2.688133 5.812356 7.614383 6.704389 3.414342 7.835763 5.998442 7.041002 2.169719 3.934551 1.096121 3.458654 2.190529 6.935945 5.625653 7.476915 2.518114 5.028614 0.000000 5.000562 7.516510 5.041495 6.177778 7.035855 9.145020 9.065684 7.204049 2.689252 5.833936 6.950430 5.885631 3.414710 7.897084 6.861155 7.810604 3.934917 2.169910 3.458700 1.096181 2.190615 5.418820 7.119627 8.699622 5.028876 2.519560 4.366170 0.000000 6.659656 4.163703 7.433486 7.041997 5.684217 3.702094 1.016765 4.548459 10.495758 4.801654 3.378653 4.578235 7.501951 2.078040 4.042538 2.649540 7.858795 8.177428 8.817851 9.102805 9.405998 5.532669 4.771764 2.445992 7.630014 8.198971 9.301428 9.776577 0.000000 6.664182 2.698064 7.086011 7.402465 4.247280 1.948376 1.029210 3.281495 10.504253 4.802026 2.682365 4.076069 7.509117 2.083996 4.547807 3.371118 8.139391 7.913393 9.069755 8.867928 9.414161 4.784623 5.512835 3.696722 8.124968 7.723881 9.715948 9.381077 1.771082 0.000000 7.355812 2.365549 7.450754 8.625462 3.319756 2.682986 4.071349 1.033857 9.522029 5.840755 3.722677 4.672333 7.548836 4.276021 6.242221 5.575471 8.346113 7.343647 8.880459 7.947116 8.699250 4.775799 7.296645 6.253024 8.763313 7.012321 9.645991 8.077209 4.889320 3.475903 0.000000 6.136298 2.396667 6.217521 7.530815 2.887791 3.587514 4.514060 1.033135 7.883650 4.884554 3.283339 3.757637 6.076517 4.180453 5.538452 5.240325 6.918141 5.725520 7.364865 6.259663 7.067322 3.687729 6.544736 6.088251 7.467770 5.411152 8.187069 6.353592 5.399753 4.236380 1.726743 0.000000 6.650225 9.400057 7.095922 7.454173 9.179743 10.966503 10.485801 8.789107 1.015968 7.458148 8.689295 7.748069 4.796941 9.381098 8.175932 9.099405 4.557908 4.059378 3.372788 2.661939 2.101767 7.511559 8.226701 9.808592 5.522324 4.790902 3.701296 2.469864 11.049988 10.918191 9.630915 7.960345 0.000000 6.650950 9.891551 7.445647 7.110752 9.899659 11.378439 10.459400 9.301708 1.015948 7.450065 8.906925 8.007700 4.796082 9.358753 7.899031 8.843492 4.058094 4.557655 2.660526 3.373160 2.101541 7.992709 7.749740 9.395839 4.788184 5.523106 2.467806 3.702373 10.883094 11.032516 10.188818 8.600944 1.742589 0.000000 C12H13N3O4S2 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 0 314.2760999999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,21,13,10,14,11,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:34SSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s2;s2;;s2;;s1;s2;s10s11;s1;s7s11;s10;s14s15;s13;s13;s17;s18;s9s19s20;s12;s15;s16;s17;s18;s19;s20;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080048 0.1384936 0.1258583 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= 12880 NPrTT= 64739 LenC2= 10706 LenP2D= 32859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.98D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1723.72666421441 -1722.35101054200 1.375653672414 -1722.31923164424 0.031778897764 -1723.63073864810 -1.311507003861 -1724.55959956468 -0.928860916584 -1724.46225527157 0.097344293107 -1724.50740272108 -0.045147449511 -1724.72266709448 -0.215264373394 -1724.72204294376 0.000624150723 -1724.72711645124 -0.005073507488 -1724.72779756440 -0.000681113161 -1724.72789522363 -0.000097659222 -1724.72790065882 -0.000005435192 -1724.72790312645 -0.000002467626 -1724.72787776623 0.000025360214 -1724.72787797973 -0.000000213498 -1724.72787792643 0.000000053301 -1724.72787823479 -0.000000308363 -1724.72787835533 -0.000000120541 -1724.72787835887 -0.000000003537 -1724.72787835933 -0.000000000461 -1724.72787835948 -0.000000000152 -1724.72787835952 -0.000000000035 -1724.72787835945 0.000000000068 -1724.72787836 24 1.718277565532e+03 -7.946447748899e+03 2.559932074437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428959. IVT= 212566 IEndB= 212566 NGot= 939524096 MDV= 431192150 LenX= 431192150 LenY= 431128205 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= 31878 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226660. 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= 31878 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= 1.42D-14 1.00D-09 XBig12= 6.27D+02 1.17D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.64D+02 3.35D+00. 102 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.34D+00 1.48D-01. 102 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.33D-03 3.10D-03. 89 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 4.17D-07 5.77D-05. 16 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 4.57D-11 7.34D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 9.30D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.521 -14.263 210.584 2.858 18.614 178.420 516.606 -19.609 453.582 -1.044 84.343 447.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2917.800S 2018-01-17T09:58:09.000+01:00 -88.32457 -88.28489 -18.78177 -18.77986 -18.74993 -18.74961 -14.04333 -14.03257 -14.03165 -9.99941 -9.97728 -9.97212 -9.95453 -9.95208 -9.94475 -9.94322 -9.93775 -9.93183 -9.93132 -9.92396 -9.92383 -7.91508 -7.87667 -5.93470 -5.93361 -5.93225 -5.89650 -5.89457 -5.89385 -0.99471 -0.95493 -0.89877 -0.87581 -0.86538 -0.86416 -0.83236 -0.80767 -0.79037 -0.73449 -0.71492 -0.70009 -0.69453 -0.65253 -0.63536 -0.59165 -0.58210 -0.57619 -0.54932 -0.51596 -0.50440 -0.50079 -0.49613 -0.49040 -0.48215 -0.46924 -0.44889 -0.43966 -0.43302 -0.42120 -0.41669 -0.41346 -0.40611 -0.39761 -0.38627 -0.38086 -0.37791 -0.36620 -0.36268 -0.35283 -0.32653 -0.31260 -0.29903 -0.28591 -0.27141 -0.26771 -0.25834 -0.25762 -0.24801 -0.24367 -0.23987 -0.22782 -0.22700 -0.22568 -0.21170 -0.19683 -0.09879 -0.08801 -0.07422 -0.05857 -0.05582 -0.04959 -0.03310 -0.01909 -0.00481 0.00819 0.01746 0.02199 0.04190 0.04434 0.05771 0.07695 0.08602 0.08902 0.09720 0.10417 0.11208 0.12547 0.13413 0.13918 0.14572 0.14664 0.15572 0.16975 0.18593 0.19716 0.20500 0.21414 0.22935 0.24369 0.24989 0.25838 0.26426 0.26984 0.28858 0.29582 0.30069 0.31469 0.31870 0.32139 0.32666 0.33221 0.33247 0.34441 0.34574 0.35835 0.36290 0.36483 0.36934 0.37676 0.38137 0.38313 0.38569 0.39422 0.40405 0.40745 0.41455 0.42021 0.42744 0.43373 0.44052 0.44330 0.44987 0.45667 0.47193 0.47570 0.48815 0.49314 0.49878 0.51289 0.54098 0.55950 0.57039 0.57498 0.58758 0.59425 0.60518 0.61031 0.61202 0.62104 0.63107 0.64144 0.65568 0.66250 0.67969 0.69063 0.70316 0.71995 0.72332 0.73582 0.75905 0.77662 0.78620 0.78796 0.80122 0.80671 0.81630 0.81931 0.82881 0.84284 0.87540 0.87746 0.88535 0.89211 0.90391 0.91976 0.92743 0.94037 0.95433 0.96979 0.98496 1.00694 1.02222 1.02751 1.04145 1.05983 1.07814 1.09202 1.11039 1.12407 1.16752 1.17744 1.19848 1.21037 1.30980 1.33003 1.36381 1.38466 1.40293 1.43944 1.45473 1.47420 1.53209 1.53637 5.02505 5.04799 5.07494 5.09341 5.13065 5.19035 7.34239 7.48823 22.23692 22.27363 22.51121 22.53609 22.55474 22.56119 22.61334 22.63764 22.67860 22.68846 22.74556 22.76740 31.36746 31.46973 31.47990 41.41630 41.43218 41.45578 41.46075 191.58103 191.75160 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 S S O O O O N 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 0.868693 0.934978 -0.531990 -0.542389 -0.509678 -0.557636 -0.674418 -0.703893 -0.689557 -0.089712 -0.223450 -0.265845 -0.102396 0.531940 -0.214704 -0.354330 -0.213295 -0.219072 -0.391469 -0.396061 0.511862 0.323719 0.284292 0.238793 0.273087 0.278056 0.229097 0.230032 0.314978 0.366223 0.342470 0.324145 0.313854 0.313678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O O O O N N N C C C C C C C C C C C C 0.868693 0.934978 -0.531990 -0.542389 -0.509678 -0.557636 0.006783 -0.037278 -0.062025 -0.089712 -0.223450 0.057873 -0.102396 0.531940 0.069587 -0.115538 0.059792 0.058983 -0.162372 -0.166029 0.511862 0.00000 -1.21781709e+00 2.08367088e+00 -3.65146669e+00 2.86520808e+02 -1.42626970e+01 2.10583961e+02 2.85780819e+00 1.86142692e+01 1.78419815e+02 -5.0823 -0.0018 0.0006 0.0021 4.0597 4.9524 13.4687 26.1277 37.5964 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 12.8559 26.0825 37.4315 51.1491 89.4754 96.4919 106.6214 128.8897 138.7327 156.6462 186.2853 199.3807 225.1386 243.4302 245.2461 258.2790 280.4633 298.5747 316.0855 322.9000 340.3588 352.2462 400.2952 404.1281 408.1877 414.1617 422.0646 422.8566 433.2508 459.8204 472.2981 481.5905 490.2027 520.7518 573.3562 596.6170 622.6406 624.1319 661.1410 709.2902 722.2842 748.4094 776.8310 780.0488 794.4478 809.0627 818.3800 826.1781 834.3082 838.0707 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