Gaussian 09 GINC-KIMIK2070 CBGUSER 000253897 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.2254999999999 0 1 AuxInfo=1/0/N:9,16,14,15,11,12,4,5,6,7,10,13,2,8,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30SC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;;s2;s8;s8;s8;s1s10;s11;s12;s14s15;s4;s5;s6;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20431.inp" -scrdir="/scratch/" chk=000253897.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253897 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 13 4 5 9 6 7 6 17 7 18 19 20 10 11 12 21 22 23 13 24 14 25 15 26 27 16 28 16 29 30 1.7618 1.759 1.4058 1.4051 1.4935 1.3967 1.3964 1.3964 1.0881 1.3971 1.0881 1.091 1.0913 1.4731 1.4063 1.4046 1.0985 1.0985 1.1007 1.3354 1.0949 1.3961 1.0885 1.3975 1.0885 1.0886 1.3993 1.0889 1.398 1.0888 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 5 1 1 6 2 2 6 2 2 7 3 3 4 3 3 5 10 10 11 2 2 2 21 21 22 8 8 13 8 8 14 8 8 15 1 1 10 11 11 16 12 12 16 14 14 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 5 9 9 6 7 7 6 17 17 7 18 18 4 19 19 5 20 20 11 12 12 21 22 23 22 23 23 13 24 24 14 25 25 15 26 26 10 27 27 16 28 28 16 29 29 15 30 30 103.204 119.6151 120.1705 120.21 120.422 118.3423 121.1513 120.2462 119.9966 119.7568 120.27 120.0181 119.7116 119.3755 120.653 119.9711 119.3399 120.6962 119.9639 119.3089 121.163 119.5256 112.405 112.4142 110.6629 106.8673 107.0904 107.0852 123.0912 114.672 122.2346 120.0708 119.9403 119.9875 120.0741 119.9492 119.9738 118.66 117.3406 123.9993 120.2446 119.8454 119.91 120.2496 119.7892 119.9611 119.8335 120.052 120.1144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 3 3 5 5 9 9 4 4 9 9 4 4 4 5 5 5 1 1 7 7 1 1 6 6 2 2 17 17 2 2 18 18 11 11 12 12 10 10 12 12 10 10 11 11 8 8 24 24 8 8 25 25 8 8 26 26 11 11 28 28 12 12 29 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 13 13 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 7 10 27 6 17 6 17 7 18 7 18 21 22 23 21 22 23 4 19 4 19 5 20 5 20 3 19 3 19 3 20 3 20 13 24 13 24 14 25 14 25 15 26 15 26 1 27 1 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 67.7349 -115.5667 -175.4199 4.7014 0.3281 -179.9184 179.578 -0.6685 0.0707 179.9097 -179.1788 0.6601 30.2242 150.8575 -89.4594 -150.5305 -29.8972 89.786 176.7676 -3.0311 0.1631 -179.6355 -176.4416 3.5377 0.2317 -179.7891 -0.443 179.3571 179.8029 -0.397 -0.3472 179.6734 179.8134 -0.166 -138.1267 41.354 42.4556 -138.0637 -179.9364 0.4898 -0.509 179.9172 179.6809 0.3016 0.2645 -179.1148 -179.4422 0.4278 1.1156 -179.0143 0.3943 -179.6769 179.9679 -0.1033 0.0961 -179.8509 179.4752 -0.4718 -0.0319 179.8566 -179.9606 -0.0721 -0.2139 179.8976 179.733 -0.1554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7027 LenP2D= 22542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.30D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00385 0.00816 0.01058 0.01548 0.01765 0.01925 0.02003 0.02036 0.02061 0.02072 0.02075 0.02083 0.02097 0.02107 0.02112 0.02116 0.02118 0.02127 0.02131 0.02154 0.02211 0.02325 0.02364 0.02897 0.07161 0.07260 0.13439 0.15934 0.15949 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16007 0.16011 0.16045 0.16126 0.16272 0.19044 0.20633 0.21996 0.22006 0.22091 0.22439 0.22967 0.23588 0.24482 0.24979 0.25257 0.26771 0.28837 0.30003 0.33271 0.33632 0.33855 0.33905 0.34301 0.34677 0.34740 0.34948 0.34958 0.34997 0.35010 0.35019 0.35032 0.35073 0.35355 0.36020 0.41511 0.41583 0.41641 0.41752 0.45032 0.45157 0.45402 0.45800 0.46054 0.46157 0.46616 0.49383 0.59992 RFO step: Lambda=-2.21438744D-08. 1 2 0.00112385 0.00000058 0.00000036 0.00000002 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 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 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 3.48531 3.43355 2.68106 2.68222 2.87013 2.67174 2.67315 2.66915 2.07295 2.66789 2.07269 2.07023 2.07010 2.78643 2.69270 2.69494 2.08678 2.08669 2.09308 2.57856 2.07759 2.66564 2.07349 2.66231 2.07088 2.07073 2.67199 2.07074 2.67700 2.07119 2.07024 1.76519 2.05744 2.11332 2.11230 2.13133 2.05907 2.09203 2.11931 2.08561 2.07814 2.11803 2.08605 2.07906 2.08904 2.09717 2.09681 2.09029 2.09538 2.09750 2.06921 2.15427 2.05970 1.94668 1.94659 1.93876 1.88506 1.87137 1.87181 2.20401 2.01871 2.06042 2.11504 2.07823 2.08991 2.10818 2.09391 2.08099 2.12962 1.99702 2.15416 2.09653 2.09108 2.09557 2.10323 2.08901 2.09090 2.08361 2.10054 2.09901 0.61600 -2.56742 -2.57048 0.64303 0.00096 3.12590 3.12596 -0.03228 0.01572 -3.13637 -3.10929 0.02181 0.52323 2.63264 -1.56340 -2.63548 -0.52607 1.56107 3.11472 -0.00722 0.01572 -3.10621 -3.10017 0.04684 0.00056 -3.13560 -0.01659 3.10535 3.14158 -0.01966 -0.01661 3.11955 3.13544 -0.01158 -3.01561 0.11551 0.12260 -3.02946 3.12710 -0.00971 -0.01130 3.13507 -3.12380 0.03350 0.01443 -3.11145 -3.03015 0.03297 0.12214 -3.09792 0.00183 -3.14074 3.13861 -0.00396 -0.00817 -3.14018 3.11783 -0.01419 0.00480 3.13918 -3.13582 -0.00143 -0.00165 -3.13604 3.13036 -0.00403 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00037 0.00005 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0.00004 0.00006 -0.00004 -0.00011 -0.00005 -0.00013 0.00004 -0.00002 -0.00001 -0.00007 -0.00001 -0.00002 -0.00003 -0.00005 0.00002 0.00003 0.00010 0.00011 -0.00002 0.00003 0.00000 0.00005 0.00001 -0.00004 0.00000 -0.00005 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00009 0.00013 -0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00007 0.00006 0.00005 0.00008 0.00000 -0.00003 0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00100 -0.00101 -0.00102 -0.00096 -0.00097 -0.00098 0.00003 0.00001 0.00005 0.00003 0.00000 -0.00003 -0.00002 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00007 0.00007 0.00017 0.00017 0.00004 0.00004 -0.00006 -0.00006 -0.00008 -0.00004 0.00003 0.00007 0.00006 0.00003 0.00006 0.00003 0.00007 0.00005 0.00007 0.00005 0.00000 0.00001 -0.00004 -0.00004 -0.00005 -0.00009 -0.00002 -0.00007 0.00001 0.00005 0.00000 0.00005 0.00038 0.00007 0.00000 -0.00002 0.00001 -0.00003 -0.00008 0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00008 -0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00008 -0.00004 -0.00004 -0.00021 0.00005 0.00016 -0.00004 -0.00003 0.00007 -0.00004 -0.00002 0.00006 -0.00008 -0.00001 0.00010 -0.00008 0.00005 0.00003 0.00002 -0.00007 0.00005 0.00002 0.00004 0.00001 -0.00005 0.00001 -0.00004 0.00005 -0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00021 0.00006 0.00014 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00033 0.00029 0.00067 0.00075 0.00005 0.00006 0.00006 0.00007 -0.00004 -0.00005 -0.00005 -0.00005 -0.00150 -0.00151 -0.00152 -0.00149 -0.00150 -0.00152 -0.00010 -0.00022 -0.00006 -0.00018 0.00011 0.00007 0.00006 0.00002 0.00000 0.00012 -0.00001 0.00011 -0.00001 0.00003 -0.00001 0.00003 0.00057 0.00062 0.00066 0.00071 0.00006 0.00009 -0.00002 0.00000 -0.00011 -0.00015 -0.00002 -0.00006 0.00010 0.00001 0.00005 -0.00004 0.00007 0.00003 0.00004 0.00000 0.00002 0.00004 0.00006 0.00008 -0.00007 -0.00006 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 3.48570 3.43362 2.68106 2.68220 2.87014 2.67171 2.67307 2.66918 2.07294 2.66793 2.07268 2.07021 2.07008 2.78651 2.69269 2.69490 2.08678 2.08670 2.09308 2.57853 2.07759 2.66564 2.07349 2.66233 2.07087 2.07072 2.67200 2.07073 2.67698 2.07118 2.07024 1.76516 2.05752 2.11328 2.11226 2.13112 2.05912 2.09219 2.11927 2.08558 2.07821 2.11799 2.08602 2.07912 2.08895 2.09716 2.09691 2.09022 2.09542 2.09753 2.06923 2.15421 2.05974 1.94669 1.94663 1.93877 1.88501 1.87138 1.87178 2.20406 2.01870 2.06039 2.11501 2.07824 2.08993 2.10816 2.09390 2.08102 2.12941 1.99708 2.15430 2.09653 2.09108 2.09557 2.10322 2.08903 2.09090 2.08363 2.10054 2.09899 0.61633 -2.56713 -2.56981 0.64379 0.00101 3.12596 3.12602 -0.03222 0.01568 -3.13642 -3.10934 0.02175 0.52174 2.63113 -1.56493 -2.63696 -0.52757 1.55956 3.11462 -0.00744 0.01567 -3.10639 -3.10006 0.04691 0.00063 -3.13558 -0.01659 3.10547 3.14158 -0.01955 -0.01662 3.11958 3.13543 -0.01155 -3.01505 0.11613 0.12326 -3.02875 3.12716 -0.00962 -0.01133 3.13507 -3.12392 0.03335 0.01441 -3.11151 -3.03005 0.03298 0.12219 -3.09797 0.00190 -3.14071 3.13865 -0.00396 -0.00815 -3.14015 3.11788 -0.01411 0.00473 3.13912 -3.13584 -0.00145 -0.00163 -3.13603 3.13036 -0.00404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.004328 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.696921e-08 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 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 13 4 5 9 6 7 6 17 7 18 19 20 10 11 12 21 22 23 13 24 14 25 15 26 27 16 28 16 29 30 1.8443 1.817 1.4188 1.4194 1.5188 1.4138 1.4146 1.4125 1.097 1.4118 1.0968 1.0955 1.0955 1.4745 1.4249 1.4261 1.1043 1.1042 1.1076 1.3645 1.0994 1.4106 1.0972 1.4088 1.0959 1.0958 1.414 1.0958 1.4166 1.096 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 5 1 1 6 2 2 6 2 2 7 3 3 4 3 3 5 10 10 11 2 2 2 21 21 22 8 8 13 8 8 14 8 8 15 1 1 10 11 11 16 12 12 16 14 14 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 13 5 9 9 6 7 7 6 17 17 7 18 18 4 19 19 5 20 20 11 12 12 21 22 23 22 23 23 13 24 24 14 25 25 15 26 26 10 27 27 16 28 28 16 29 29 15 30 30 101.1382 117.8827 121.0842 121.0261 122.1163 117.9759 119.8646 121.4277 119.4966 119.0689 121.3541 119.5216 119.1215 119.693 120.1591 120.1383 119.765 120.0562 120.178 118.5571 123.4308 118.0118 111.5364 111.5313 111.0826 108.0057 107.2215 107.2471 126.2803 115.6636 118.0535 121.1828 119.0736 119.743 120.7896 119.9724 119.232 122.0182 114.4207 123.424 120.1225 119.8101 120.0673 120.5064 119.6915 119.7999 119.3821 120.3521 120.2645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 3 3 5 5 9 9 4 4 9 9 4 4 4 5 5 5 1 1 7 7 1 1 6 6 2 2 17 17 2 2 18 18 11 11 12 12 10 10 12 12 10 10 11 11 8 8 24 24 8 8 25 25 8 8 26 26 11 11 28 28 12 12 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 13 13 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 7 10 27 6 17 6 17 7 18 7 18 21 22 23 21 22 23 4 19 4 19 5 20 5 20 3 19 3 19 3 20 3 20 13 24 13 24 14 25 14 25 15 26 15 26 1 27 1 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 35.2942 -147.1025 -147.2776 36.8431 0.0551 179.101 179.1043 -1.8498 0.9007 -179.7008 -178.1491 1.2494 29.9791 150.8393 -89.5763 -151.0016 -30.1414 89.443 178.4601 -0.4137 0.9009 -177.9729 -177.6269 2.6838 0.0323 -179.6569 -0.9507 177.9234 179.9994 -1.1265 -0.9517 178.7371 179.6474 -0.6637 -172.7819 6.6181 7.0246 -173.5754 179.1695 -0.5565 -0.6476 179.6264 -178.9808 1.9195 0.8267 -178.273 -173.6146 1.8892 6.9982 -177.498 0.1048 -179.9512 179.829 -0.2271 -0.4679 -179.9193 178.6383 -0.8131 0.2748 179.8617 -179.669 -0.0821 -0.0947 -179.682 179.3561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.2254999999999 AuxInfo=1/0/N:9,16,14,15,11,12,4,5,6,7,10,13,2,8,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30SC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;;s2;s8;s8;s8;s1s10;s11;s12;s14s15;s4;s5;s6;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.549798 0.000000 1.761805 2.789628 0.000000 4.040240 1.405777 2.411218 0.000000 4.021006 1.405071 2.411167 2.429532 0.000000 2.747123 2.429749 1.396683 1.396381 2.803553 0.000000 2.718385 2.430092 1.396364 2.804079 1.397149 2.432759 0.000000 4.076249 7.600447 5.218492 6.822594 7.314740 5.596378 6.183059 0.000000 6.043192 1.493479 4.283061 2.513365 2.513257 3.796751 3.797432 8.967892 0.000000 2.670364 6.617283 4.021575 5.888977 6.237129 4.571915 5.009548 1.473104 8.057251 0.000000 5.085258 8.734828 6.327392 7.829059 8.539129 6.572364 7.401156 1.406310 10.100496 2.485146 0.000000 4.750997 7.679393 5.588248 7.033098 7.376302 5.970370 6.365611 1.404645 8.949868 2.506904 2.428519 0.000000 1.759044 5.288917 2.759342 4.605302 4.941647 3.325966 3.774775 2.470115 6.724975 1.335419 3.626910 3.048211 0.000000 6.391481 9.780790 7.520992 8.866755 9.637488 7.688344 8.562353 2.427863 11.084703 3.769047 1.396140 2.798155 4.822122 0.000000 6.131426 8.857413 6.915308 8.178494 8.630102 7.185595 7.690052 2.427599 10.054447 3.784334 2.798027 1.397457 4.406768 2.420521 0.000000 6.838419 9.839084 7.778893 9.026308 9.681356 7.961214 8.692185 2.805642 11.067005 4.278612 2.423905 2.423994 5.140127 1.399306 1.398021 0.000000 4.900947 2.165587 3.397904 1.088135 3.416713 2.154573 3.892212 7.347515 2.722836 6.528133 8.248058 7.559255 5.303836 9.212989 8.607934 9.379201 0.000000 4.872354 2.165186 3.397589 3.416976 1.088142 3.891693 2.154786 8.145193 2.723331 7.079066 9.416921 8.119383 5.816596 10.498424 9.358392 10.475670 4.318025 0.000000 2.904366 3.418062 2.166720 2.159212 3.894507 1.090975 3.421828 5.193821 4.671102 4.262425 5.993245 5.714278 3.183075 7.090569 6.860803 7.476510 2.481464 4.982643 0.000000 2.857214 3.418491 2.167176 3.895391 2.160111 3.422496 1.091320 6.262121 4.671847 5.059525 7.514104 6.422588 3.971924 8.686683 7.766471 8.800442 4.983521 2.481537 4.324561 0.000000 6.541672 2.165140 4.812872 2.689422 3.393092 4.062810 4.561464 9.439548 1.098507 8.537579 10.479941 9.504598 7.227765 11.460275 10.582518 11.510467 2.491732 3.717538 4.763932 5.508759 0.000000 6.533594 2.165241 4.813314 3.394486 2.688597 4.560995 4.064200 9.702411 1.098492 8.714769 10.874302 9.689916 7.386782 11.902290 10.837744 11.888920 3.718799 2.490398 5.507194 4.766419 1.764558 0.000000 6.520992 2.145292 4.777802 3.035460 3.037783 4.287042 4.287398 9.051893 1.100735 8.284843 10.218062 8.869211 6.958209 11.099487 9.879618 10.948406 3.145582 3.150175 5.119434 5.117797 1.768907 1.768837 0.000000 2.831298 7.195119 4.460478 6.491620 6.726739 5.121075 5.414305 2.171460 8.671932 1.094863 2.742032 3.357574 2.131150 4.098173 4.531971 4.830460 7.164996 7.540124 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2.499698 5.016898 6.293317 0.000000 6.948057 9.178174 7.511768 8.055065 9.447799 7.153477 8.691300 3.454262 10.266916 4.722468 3.912939 2.171582 5.152483 3.437338 1.096025 2.179744 8.058372 10.410561 6.402032 9.159748 10.417361 11.244912 10.170214 5.621887 5.010184 2.486927 4.689464 4.346423 0.000000 8.119082 10.945185 9.002885 9.715620 11.191156 8.673330 10.302862 3.953493 12.118017 5.426915 3.441983 3.445152 6.359036 2.182872 2.184324 1.095523 9.692669 12.205158 7.768941 10.722931 12.175483 13.073553 12.176497 5.957771 4.346360 4.341055 6.285179 2.516550 2.513446 0.000000 1.2140422 0.1644093 0.1508486 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 6992 LenP2D= 22387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.92D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -976.822515514216 -976.911597532405 -0.089082018188 -977.099592637765 -0.187995105360 -977.107598091549 -0.008005453784 -977.141127053320 -0.033528961771 -977.141701776941 -0.000574723621 -977.141739594897 -0.000037817956 -977.141759423139 -0.000019828241 -977.141773954860 -0.000014531721 -977.141773773252 0.000000181608 -977.141774243215 -0.000000469963 -977.141774403040 -0.000000159825 -977.141774413465 -0.000000010425 -977.141774413684 -0.000000000219 -977.141774413710 -0.000000000026 -977.141774413719 -0.000000000009 -977.141774414 16 9.738612228861e+02 -4.330534081718e+03 1.359327646739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.58229392e-01 -6.67869410e-01 -2.45289955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002672522 0.034819214 0.015229664 0.006501434 -0.002040111 -0.001390469 0.006149971 -0.005484480 -0.001607524 0.000109749 -0.001761525 -0.002891424 0.002472504 -0.000542692 0.002040380 -0.002108897 -0.001740877 -0.010180349 0.003895308 -0.000567699 0.009971748 0.010520134 0.007983199 0.003326652 0.010712321 -0.006334835 -0.002518185 -0.030316886 0.001452990 -0.002050312 -0.003405102 0.005201139 -0.000197539 0.003189441 -0.006816133 0.001313712 0.006983656 -0.009429462 -0.001010078 -0.007616719 0.004971406 -0.005571522 0.000990357 -0.010130025 0.002876943 -0.009215357 -0.005683792 -0.002534666 0.001873926 -0.001352302 -0.004934494 0.003844527 -0.001534550 0.003468663 -0.002290323 0.002238676 -0.001186163 -0.002201509 0.001440833 0.001427064 0.000095177 0.000558423 -0.004080145 0.001981488 0.000583061 0.003552240 0.000210148 -0.004845263 -0.000086451 0.004176573 0.004224331 -0.001867490 0.001145250 0.004965662 -0.001419252 0.003538290 -0.000834967 0.003469356 0.000435403 -0.003752621 -0.001423285 -0.003719577 0.001893230 -0.002697204 -0.000665026 -0.004637411 0.001821445 -0.004613740 -0.002843418 -0.000851315 0.034819214 0.006667342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.157293036692 -977.157340465716 -0.000047429024 -977.157340497323 -0.000000031606 -977.157340604824 -0.000000107502 -977.157340654152 -0.000000049328 -977.157340655814 -0.000000001662 -977.157340655866 -0.000000000052 -977.157340655910 -0.000000000044 -977.157340655902 0.000000000008 -977.157340656 9 9.729350964773e+02 -4.298578013123e+03 1.343810758238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.097587 -9.939396 -9.930749 -9.921232 -9.919692 -9.913046 -9.912542 -9.912110 -9.909137 -9.909058 -9.908670 -9.908013 -9.907427 -9.907239 -9.906903 -9.895746 -7.698957 -5.722038 -5.716818 -5.708607 -0.789947 -0.781051 -0.745969 -0.713860 -0.684122 -0.679890 -0.676198 -0.643090 -0.604861 -0.560094 -0.553354 -0.543310 -0.522558 -0.499089 -0.468097 -0.450339 -0.423363 -0.418008 -0.410380 -0.405506 -0.389316 -0.378845 -0.376177 -0.374613 -0.368066 -0.352092 -0.344870 -0.334483 -0.326241 -0.319876 -0.305906 -0.303223 -0.299650 -0.291510 -0.276800 -0.247093 -0.230959 -0.228179 -0.216321 -0.177833 -0.071210 -0.043800 -0.039464 -0.038693 0.004414 0.021845 0.036191 0.089142 0.091491 0.099641 0.103300 0.107671 0.112615 0.131844 0.133832 0.138006 0.141307 0.147762 0.153361 0.158364 0.164288 0.171081 0.175849 0.186781 0.197458 0.208083 0.219265 0.227545 0.236236 0.244222 0.248008 0.260221 0.266344 0.273700 0.281728 0.285780 0.300006 0.302217 0.308884 0.318046 0.326649 0.333600 0.343452 0.345156 0.348537 0.355085 0.366287 0.372757 0.374581 0.377349 0.384373 0.384774 0.397183 0.399164 0.403360 0.409849 0.411263 0.417912 0.422718 0.425427 0.431709 0.433923 0.444850 0.448764 0.459411 0.472690 0.480514 0.492014 0.514780 0.529567 0.534382 0.550413 0.573566 0.601297 0.604796 0.614119 0.624187 0.628724 0.638103 0.662287 0.674772 0.691049 0.722439 0.730324 0.739601 0.769224 0.792353 0.846897 0.861342 0.889209 0.904228 0.911682 0.939171 0.950922 0.957047 0.967412 0.982111 0.996168 1.016761 1.027830 1.031590 1.067692 1.079074 1.085776 1.127108 1.159241 1.167748 1.207032 1.212480 1.263691 1.282354 1.301283 1.332793 1.398983 1.453221 1.482730 5.121838 5.142496 5.266262 7.465524 22.277723 22.302423 22.476603 22.529063 22.552033 22.562293 22.566979 22.609941 22.633767 22.652414 22.682703 22.686862 22.730246 22.772562 22.777451 191.725049 121.096034 15.955927 15.955345 15.955588 15.956765 15.954935 15.955036 15.955020 15.955074 15.955202 15.955767 15.955682 15.956256 15.954860 15.955100 15.956195 18.392338 17.452346 17.460677 17.472248 1.540612 1.491555 1.731642 1.586421 1.670142 1.616032 1.608624 1.672435 1.744420 1.496122 1.441804 1.513987 1.465883 1.395449 1.010479 1.227365 1.295838 1.358829 1.336941 1.341693 1.309653 1.182020 0.952887 1.180408 1.445945 1.407471 1.143522 0.954912 1.089975 1.453722 1.432163 1.431714 1.385077 1.510423 1.373435 1.330883 1.133348 1.131041 1.263459 1.602822 1.408163 1.365557 1.504725 1.374569 1.659730 1.784351 2.401123 1.531099 1.124766 1.179834 1.265997 1.515273 1.296948 1.144374 1.147186 1.234810 1.282478 1.329650 1.219207 1.229056 1.193419 1.202474 1.149704 1.262248 0.766919 1.061568 1.245821 1.183422 1.292224 1.299176 1.310897 1.115895 1.223171 1.255474 1.182578 1.257152 1.310634 1.316059 1.491827 1.442996 1.431143 1.360471 1.943324 1.660435 1.402389 1.801318 1.732015 1.725946 1.522631 1.799324 1.893118 1.780226 1.727008 1.704783 1.878344 1.888287 1.761792 1.982305 2.027356 1.881520 1.714634 2.107313 2.121121 1.953382 1.867390 1.799873 1.586280 1.681794 2.062083 2.042529 2.277716 2.260953 2.459809 2.318500 2.508139 2.572451 3.304078 2.905152 2.757464 2.032757 2.027323 2.297521 2.385619 2.243812 2.680356 2.518588 2.436089 2.479594 2.693099 3.111847 2.990178 2.908741 2.988691 2.972372 3.009928 2.948965 3.020240 3.116705 2.877128 3.024605 3.033400 2.968983 2.645032 2.743097 2.613053 2.541567 2.536495 2.664487 2.696822 2.532950 2.692535 2.667948 2.729908 2.797223 2.903513 2.892103 13.846116 13.881502 13.874995 29.788813 57.409121 57.408209 57.400292 57.411450 57.405711 57.406356 57.408212 57.400778 57.397512 57.383552 57.397200 57.395388 57.396222 57.379252 57.382205 495.287712 9.729350964773D+02 PT2052.300S 2018-02-14T21:23:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S C C C C C C C C C C C C C C C H H H H H H H H H H 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 0.74104 1.22735 0.97791 1.00744 1.08104 0.86046 1.78876 1.79994 1.80684 0.21177 0.21068 0.20956 0.58366 0.71894 0.80752 0.28362 0.63243 0.81926 1.17443 0.81408 0.75888 0.38416 0.89126 0.80838 0.86933 -0.12594 0.08646 -0.10393 1.17444 0.81404 0.74397 0.62420 0.85485 0.82227 0.89067 0.03537 0.15374 0.07825 1.17440 0.81405 0.75218 0.55161 0.89676 0.82122 0.89066 0.04598 0.22834 0.21450 1.17441 0.81407 0.75331 0.54112 0.91532 0.81629 0.87627 0.18911 0.16748 0.12568 1.17439 0.81408 0.75365 0.51786 0.92580 0.81811 0.86972 0.12234 0.12173 0.05775 1.17439 0.81409 0.75329 0.53297 0.89374 0.82459 0.89385 -0.03601 0.21671 0.19594 1.17440 0.81399 0.76087 0.40338 0.89174 0.91180 0.79002 -0.08987 -0.28667 0.14623 1.17420 0.81433 0.72361 0.72954 0.89045 0.91448 0.92583 0.17902 0.21432 0.23772 1.17439 0.81405 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0.484111 -0.803494 -0.186574 -0.391979 -0.390597 -0.580416 -0.234758 -0.230340 -0.244214 0.232596 0.232803 0.260057 0.246303 0.225785 0.225630 0.236444 0.234313 0.228556 0.224025 0.269634 0.226653 0.224988 0.229349 0.00000 3.09592941e-01 -5.97557805e-01 -3.22028477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7869 -1.5188 -0.8185 1.8963 -83.1917 -97.6775 -103.8440 -4.0340 4.2631 0.7101 11.7127 -2.7731 -8.9396 -4.0340 4.2631 0.7101 -0.3828 -22.5189 -44.8415 -33.6040 -26.9022 -30.4143 13.6095 -4.3822 -16.3576 16.5199 -7389.7691 -827.1629 -554.2559 -36.8542 34.2239 25.6282 -170.2764 -236.2385 -150.2549 -1422.4828 -1469.6501 -237.1841 -16.1114 -71.3351 3.0751 0 -977.1573407 4.041E-9 1.421E-5 8.7081287,-2.0617371,-6.6463916,-2.9991873,3.1695455,0.5279185 C01 [X(C15H14S1)] 0.3095929 -0.5975578 -0.3220285 @ -0.000041081 0.000039141 0.000000407 -0.000005255 0.000007698 0.000011095 0.000078659 -0.000027277 0.000002130 0.000000856 0.000002625 -0.000014841 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AuxInfo=1/0/N:9,16,14,15,11,12,4,5,6,7,10,13,2,8,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30SC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;;s2;s8;s8;s8;s1s10;s11;s12;s14s15;s4;s5;s6;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000253897 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.2254999999999 0 1 AuxInfo=1/0/N:9,16,14,15,11,12,4,5,6,7,10,13,2,8,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30SC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;;s2;s8;s8;s8;s1s10;s11;s12;s14s15;s4;s5;s6;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21085.inp" -scrdir="/scratch/" chk=000253897-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253897 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000143 0.000037 0.142553 0.031618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.058302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.6748351152 196 452 196 60 60 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 30 30 30 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 0 212.2254999999999 AuxInfo=1/0/N:9,16,14,15,11,12,4,5,6,7,10,13,2,8,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30SC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;;s2;s8;s8;s8;s1s10;s11;s12;s14s15;s4;s5;s6;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695808 0.000000 1.844349 2.852692 0.000000 4.165407 1.418754 2.443834 0.000000 4.126507 1.419367 2.444793 2.431247 0.000000 2.858865 2.469348 1.413823 1.412455 2.819457 0.000000 2.801847 2.468412 1.414567 2.817938 1.411788 2.447785 0.000000 4.203364 7.645906 5.296258 6.530509 7.651678 5.255507 6.600940 0.000000 6.214446 1.518807 4.371290 2.558259 2.558055 3.862582 3.861199 9.010883 0.000000 2.791450 6.634396 4.065310 5.628432 6.489164 4.254580 5.345795 1.474517 8.077503 0.000000 5.265883 8.873107 6.487620 7.711575 8.891817 6.428972 7.811918 1.424918 10.238081 2.492661 0.000000 4.876477 7.699264 5.654348 6.585329 7.815583 5.467587 6.900972 1.426099 8.960172 2.554399 2.443950 0.000000 1.816959 5.396509 2.828015 4.496769 5.201106 3.132415 4.080707 2.533227 6.851920 1.364514 3.779940 3.072153 0.000000 6.591253 9.956172 7.713813 8.742687 10.068318 7.537779 9.047707 2.470139 11.258493 3.799967 1.410594 2.825573 4.992596 0.000000 6.281041 8.921935 7.023606 7.762957 9.128285 6.732009 8.270572 2.464846 10.106444 3.836205 2.816940 1.408832 4.476356 2.443676 0.000000 7.030034 9.983975 7.952376 8.770996 10.180450 7.675200 9.256750 2.857974 11.204293 4.331463 2.447643 2.453126 5.280448 1.413958 1.416609 0.000000 5.027415 2.179163 3.432616 1.096958 3.429182 2.168856 3.914829 6.815739 2.764985 6.088111 7.936572 6.775144 5.081803 8.856434 7.827862 8.812613 0.000000 4.969703 2.179872 3.433659 3.429159 1.096820 3.916219 2.168718 8.649755 2.764648 7.461615 9.897589 8.802549 6.164614 11.087477 10.118751 11.193864 4.341835 0.000000 3.008268 3.458023 2.180680 2.179226 3.914590 1.095518 3.441801 4.475389 4.736534 3.625509 5.574005 4.720209 2.737645 6.629845 5.925011 6.786216 2.495569 5.011289 0.000000 2.909742 3.457804 2.180192 3.913327 2.178994 3.441130 1.095450 6.944553 4.735685 5.628542 8.120947 7.316935 4.422287 9.395592 8.707131 9.662458 5.010236 2.496290 4.348434 0.000000 6.711342 2.181186 4.891968 2.725288 3.431187 4.117183 4.619122 9.212655 1.104279 8.349206 10.370090 9.170528 7.216022 11.342647 10.253221 11.294302 2.521833 3.759089 4.814802 5.569845 0.000000 6.692995 2.181082 4.891717 3.430521 2.725089 4.617599 4.118300 9.826219 1.104227 8.795849 11.042281 9.855056 7.555553 12.123388 11.049132 12.132337 3.757044 2.524037 5.563110 4.822068 1.786783 0.000000 6.686524 2.178033 4.867942 3.089800 3.088562 4.359820 4.352965 9.257273 1.107608 8.428102 10.545451 9.041196 7.165249 11.491285 10.124736 11.305539 3.204279 3.198918 5.197558 5.180682 1.780583 1.780832 0.000000 2.905333 7.088843 4.409901 6.136074 6.847692 4.734753 5.633150 2.187936 8.561757 1.099412 2.647814 3.497139 2.116990 4.056566 4.651736 4.883705 6.641605 7.785447 4.150411 5.810924 8.820022 9.196202 9.022411 0.000000 5.241781 9.094683 6.601793 7.967014 9.040303 6.640076 7.903997 2.180330 10.496832 2.684130 1.097246 3.438796 4.044225 2.174730 3.914185 3.439981 8.244337 10.028175 5.814282 8.150460 10.620606 11.233808 10.904894 2.369843 0.000000 4.539256 6.958192 5.079297 5.926267 7.072398 4.897890 6.233937 2.190019 8.179158 2.800324 3.443172 1.095863 2.798758 3.921157 2.166478 3.439482 6.155326 8.026730 4.289941 6.675084 8.455644 9.080386 8.174911 3.873279 4.352850 0.000000 2.479589 5.060590 2.877088 4.149769 4.998917 2.950132 4.056199 2.854029 6.431510 2.170220 4.247461 2.855033 1.095783 5.266387 4.219868 5.262216 4.664619 5.966144 2.608926 4.518845 6.814188 7.221027 6.594402 3.118777 4.737086 2.222069 0.000000 7.437369 10.901950 8.627641 9.671814 11.011307 8.457890 9.969137 3.458479 12.208957 4.666428 2.174248 3.921340 5.932750 1.095787 3.439360 2.180041 9.764954 12.033368 7.526331 10.294607 12.256863 13.060736 12.484015 4.727510 2.499698 5.016898 6.293317 0.000000 6.948057 9.178174 7.511768 8.055064 9.447799 7.153477 8.691300 3.454262 10.266915 4.722468 3.912939 2.171582 5.152482 3.437338 1.096024 2.179744 8.058372 10.410561 6.402031 9.159747 10.417361 11.244911 10.170215 5.621887 5.010184 2.486927 4.689464 4.346423 0.000000 8.119082 10.945185 9.002886 9.715620 11.191156 8.673331 10.302862 3.953493 12.118016 5.426914 3.441984 3.445152 6.359036 2.182872 2.184325 1.095523 9.692668 12.205158 7.768941 10.722931 12.175484 13.073553 12.176498 5.957771 4.346360 4.341055 6.285179 2.516550 2.513446 0.000000 C15H14S 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 0 212.2254999999999 AuxInfo=1/0/N:9,16,14,15,11,12,4,5,6,7,10,13,2,8,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:30SC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;;s2;s8;s8;s8;s1s10;s11;s12;s14s15;s4;s5;s6;s7;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2140423 0.1644093 0.1508486 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= 8256 NPrTT= 41418 LenC2= 6992 LenP2D= 22387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.92D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -976.854048538094 -976.924554371748 -0.070505833654 -977.111950009570 -0.187395637821 -977.122792463008 -0.010842453438 -977.156087447695 -0.033294984687 -977.157138001814 -0.001050554120 -977.157186401568 -0.000048399753 -977.157215704336 -0.000029302769 -977.157365415861 -0.000149711525 -977.157365289284 0.000000126577 -977.157365652377 -0.000000363093 -977.157365784516 -0.000000132139 -977.157365799775 -0.000000015259 -977.157365800010 -0.000000000234 -977.157365800049 -0.000000000039 -977.157365800053 -0.000000000004 -977.157365800 16 9.729349407074e+02 -4.298577666261e+03 1.343810524639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202078. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 8.74D+02 2.24D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.07D+02 1.63D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 5.36D-01 6.85D-02. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 2.58D-04 1.83D-03. 63 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 4.14D-08 2.10D-05. 13 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 4.30D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.25D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.876 9.679 161.610 -21.206 5.455 104.860 581.939 35.853 329.247 -66.117 11.419 192.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1343.400S 2018-02-14T21:29:27.000+01:00 -88.09759 -9.93940 -9.93075 -9.92124 -9.91970 -9.91305 -9.91254 -9.91211 -9.90914 -9.90906 -9.90868 -9.90801 -9.90743 -9.90724 -9.90691 -9.89575 -7.69896 -5.72204 -5.71682 -5.70861 -0.78995 -0.78106 -0.74597 -0.71386 -0.68412 -0.67989 -0.67620 -0.64309 -0.60486 -0.56010 -0.55336 -0.54331 -0.52256 -0.49909 -0.46810 -0.45034 -0.42336 -0.41801 -0.41038 -0.40551 -0.38932 -0.37885 -0.37618 -0.37461 -0.36807 -0.35209 -0.34487 -0.33448 -0.32625 -0.31988 -0.30591 -0.30323 -0.29965 -0.29151 -0.27680 -0.24709 -0.23096 -0.22818 -0.21632 -0.17784 -0.07121 -0.04380 -0.03946 -0.03870 0.00441 0.02184 0.03618 0.08914 0.09148 0.09963 0.10330 0.10767 0.11261 0.13184 0.13383 0.13800 0.14131 0.14776 0.15337 0.15836 0.16428 0.17109 0.17585 0.18679 0.19747 0.20807 0.21927 0.22754 0.23624 0.24422 0.24800 0.26023 0.26634 0.27368 0.28172 0.28577 0.30000 0.30220 0.30886 0.31805 0.32665 0.33361 0.34345 0.34515 0.34853 0.35508 0.36629 0.37276 0.37459 0.37735 0.38438 0.38477 0.39718 0.39915 0.40336 0.40979 0.41125 0.41790 0.42270 0.42547 0.43172 0.43392 0.44484 0.44876 0.45940 0.47269 0.48049 0.49202 0.51479 0.52956 0.53439 0.55043 0.57357 0.60130 0.60478 0.61412 0.62419 0.62871 0.63809 0.66233 0.67477 0.69107 0.72242 0.73032 0.73959 0.76922 0.79234 0.84691 0.86134 0.88921 0.90423 0.91168 0.93915 0.95091 0.95704 0.96742 0.98211 0.99616 1.01675 1.02784 1.03156 1.06771 1.07907 1.08576 1.12710 1.15923 1.16776 1.20701 1.21249 1.26369 1.28233 1.30129 1.33280 1.39898 1.45323 1.48274 5.12183 5.14249 5.26626 7.46553 22.27772 22.30242 22.47660 22.52906 22.55202 22.56229 22.56698 22.60993 22.63376 22.65241 22.68270 22.68686 22.73024 22.77256 22.77745 191.72505 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 S C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.231691 0.442760 -0.191791 -0.389620 -0.373059 -0.175377 -0.263541 0.484055 -0.803371 -0.186495 -0.391947 -0.390646 -0.580336 -0.234777 -0.230379 -0.244175 0.232572 0.232810 0.260044 0.246292 0.225759 0.225612 0.236416 0.234311 0.228558 0.224008 0.269607 0.226669 0.225014 0.229338 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 S C C C C C C C C C C C C C C C 0.231691 0.442760 -0.191791 -0.157048 -0.140249 0.084667 -0.017249 0.484055 -0.115585 0.047816 -0.163389 -0.166638 -0.310729 -0.008108 -0.005365 -0.014837 0.00000 -2.94430747e-01 6.85603195e-01 9.02608864e-03 3.42875758e+02 9.67945348e+00 1.61609602e+02 -2.12057320e+01 5.45493495e+00 1.04859975e+02 -19.9116 -0.0018 -0.0014 0.0005 1.3848 3.5894 12.6252 22.2931 31.6835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.7120 22.2511 31.5987 38.1690 86.3960 103.6123 124.8388 191.6543 207.4274 250.3263 290.1248 310.7673 363.9759 373.8817 404.2895 405.8005 434.5811 490.8932 507.5388 575.4733 607.0908 616.2530 632.0141 695.6054 706.7801 756.1258 784.6187 789.4670 814.8184 822.9356 842.0379 843.5569 849.2717 914.6239 947.6430 960.2614 971.0935 975.3388 986.5347 987.6619 994.7259 1003.8460 1026.3355 1047.1009 1073.6145 1082.9208 1120.0674 1172.2487 1189.8958 1191.4539 1215.4912 1221.6071 1245.1812 1289.9194 1299.9537 1332.9769 1361.9892 1383.3406 1398.0008 1398.5009 1438.0127 1470.8851 1474.3089 1482.0859 1483.2659 1576.1628 1579.7642 1607.3014 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