Gaussian 09 GINC-KIMIK2030 CBGUSER 000270014 EM64L-G09RevD.01 17-Mar-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 234.2757999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,7,4,5,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SS1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1s4;s2s3s4;s3;s4;s5;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32107.inp" -scrdir="/scratch/" chk=000270014.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 000270014 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 32 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 5 6 6 7 5 6 8 9 10 11 12 17 13 18 14 19 15 20 13 21 22 16 23 16 24 25 1.7674 1.7538 1.6401 1.3759 1.4356 1.4153 1.4707 1.3973 1.3858 1.4052 1.4061 1.4006 1.0942 1.4032 1.088 1.3968 1.0917 1.3965 1.0894 1.4003 1.0903 1.0909 1.3987 1.0902 1.399 1.0897 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 6 5 5 6 1 1 4 2 2 3 3 3 10 4 4 12 5 5 13 7 7 14 7 7 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 7 7 6 8 8 4 9 9 3 4 4 10 11 11 12 17 17 13 18 18 14 19 19 15 20 20 13 21 21 12 22 22 16 23 23 16 24 24 15 25 25 91.7985 113.5683 117.5365 128.8913 114.1793 119.422 126.3986 110.1118 127.5857 122.3025 123.8792 125.7777 110.3394 120.0328 118.7702 121.1899 118.7568 120.1218 121.1214 117.6014 121.7467 120.6519 118.851 120.7386 120.4043 118.9132 120.9942 120.0841 120.931 119.4306 119.6384 120.9862 119.3541 119.6597 120.5288 119.465 120.0061 120.4554 119.5863 119.9571 120.0597 119.9726 119.9671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 3 3 1 1 7 7 1 1 6 6 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 3 3 11 11 3 3 10 10 4 4 17 17 5 5 18 18 7 7 19 19 7 7 20 20 8 8 21 21 10 10 23 23 11 11 24 24 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 5 5 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 6 7 4 9 2 4 2 4 10 11 10 11 1 9 1 9 2 3 2 3 12 17 12 17 13 18 13 18 14 19 14 19 15 20 15 20 13 21 13 21 12 22 12 22 16 23 16 23 16 24 16 24 9 22 9 22 15 25 15 25 14 25 14 25 0.5003 179.8397 -0.3265 179.7585 -179.8491 -0.513 0.9035 -179.7604 -128.7886 50.2512 50.4335 -130.5268 0.1031 -179.9766 -179.9749 -0.0546 179.5835 0.2628 -0.3321 -179.6528 0.0494 -179.9308 179.961 -0.0192 179.9287 -0.0702 0.0231 -179.9758 179.2663 -1.6353 0.2503 179.3486 -178.8809 2.18 0.1473 -178.7918 -0.0157 179.9962 179.9643 -0.0239 0.0121 -179.9998 -179.989 -0.0008 -0.5208 179.3875 -179.6222 0.286 -0.2798 -179.8775 178.6692 -0.9284 -0.0158 179.9961 179.9723 -0.0158 0.3948 -179.8847 -179.513 0.2075 0.0136 -179.7069 179.6098 -0.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6665 LenP2D= 21633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.89D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.01349 0.01439 0.01638 0.01782 0.01878 0.01906 0.02053 0.02065 0.02074 0.02079 0.02083 0.02090 0.02103 0.02106 0.02118 0.02120 0.02124 0.02139 0.02152 0.02182 0.03691 0.12262 0.15744 0.15879 0.16000 0.16000 0.16001 0.16008 0.16013 0.16023 0.16474 0.21760 0.21880 0.22004 0.22904 0.23147 0.23966 0.24880 0.24932 0.25177 0.26386 0.28534 0.31830 0.34341 0.34665 0.34719 0.34779 0.34804 0.34861 0.34899 0.34991 0.35131 0.36803 0.38170 0.40625 0.41255 0.41409 0.41795 0.42294 0.44569 0.45058 0.45357 0.45741 0.45804 0.46133 0.47046 0.48205 0.55059 RFO step: Lambda=-4.47275610D-08. 1 2 0.00109347 0.00000053 0.00000032 0.00000004 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 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 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 3.50159 3.42221 3.24293 2.63032 2.71634 2.68281 2.78250 2.67493 2.66350 2.67839 2.67796 2.65894 2.07114 2.66895 2.06846 2.66574 2.06374 2.66709 2.07031 2.68628 2.06872 2.06999 2.67338 2.06974 2.67161 2.06968 2.06976 1.54127 2.00221 2.02373 2.25724 2.01223 2.08192 2.18899 1.95123 2.20218 2.12977 2.17601 2.18904 1.91777 2.10378 2.07956 2.09953 2.08524 2.05939 2.13855 2.05715 2.12210 2.10394 2.08341 2.09018 2.10949 2.09092 2.09032 2.10183 2.10132 2.09369 2.08817 2.11097 2.08121 2.09100 2.10586 2.08156 2.09575 2.09821 2.08637 2.09855 2.08837 2.09744 2.09738 0.00889 -3.13537 -0.00971 3.13334 -3.11931 -0.00550 0.02537 3.13919 -2.31851 0.79605 0.81996 -2.34867 0.00905 -3.13393 -3.14114 -0.00093 3.11128 -0.00228 -0.02112 -3.13468 0.00155 -3.13756 3.13361 -0.00550 3.13922 -0.00181 -0.00077 3.14137 3.12333 -0.03364 0.00908 3.13530 -3.11354 0.04441 0.00109 -3.12415 -0.00048 3.14116 3.13851 -0.00303 0.00187 -3.13997 -3.14027 0.00108 -0.01152 3.13579 -3.13756 0.00976 -0.00896 -3.14022 3.11617 -0.01510 -0.00127 3.14057 3.14027 -0.00108 0.00376 -3.13782 3.13958 -0.00200 0.00657 -3.13504 3.13776 -0.00385 -0.00007 0.00006 0.00003 0.00003 -0.00002 -0.00004 -0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00011 0.00015 0.00023 0.00019 0.00001 -0.00008 -0.00001 0.00004 0.00004 0.00003 0.00005 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00011 -0.00009 0.00005 -0.00002 -0.00004 -0.00004 0.00004 0.00000 0.00009 -0.00007 -0.00002 0.00008 0.00001 -0.00009 0.00004 -0.00009 0.00005 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00007 -0.00002 -0.00006 -0.00005 0.00000 0.00005 0.00000 -0.00007 0.00007 0.00006 -0.00007 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00015 0.00007 0.00007 0.00005 0.00024 0.00018 -0.00002 -0.00007 -0.00133 -0.00134 -0.00107 -0.00107 0.00002 0.00004 0.00001 0.00003 -0.00019 -0.00013 -0.00018 -0.00013 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00006 0.00002 0.00006 0.00001 0.00005 0.00000 0.00005 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00003 -0.00005 -0.00002 -0.00005 -0.00002 -0.00010 -0.00007 -0.00002 0.00001 0.00000 0.00004 -0.00005 -0.00002 -0.00007 -0.00005 0.00007 0.00005 0.00004 0.00001 -0.00025 0.00004 -0.00008 0.00001 -0.00007 -0.00002 -0.00010 0.00004 -0.00006 0.00000 0.00000 -0.00006 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00006 -0.00002 0.00008 0.00008 -0.00007 -0.00001 0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00007 0.00002 0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00005 0.00026 -0.00008 -0.00001 -0.00006 0.00000 -0.00032 -0.00025 -0.00051 -0.00062 -0.00026 -0.00037 0.00011 0.00003 0.00007 0.00000 0.00000 -0.00007 0.00004 -0.00003 0.00000 0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00004 0.00005 -0.00002 -0.00001 0.00009 0.00010 -0.00004 0.00004 -0.00014 -0.00006 -0.00004 -0.00001 -0.00006 -0.00002 -0.00008 0.00003 -0.00009 0.00002 -0.00004 -0.00003 -0.00006 -0.00004 0.00016 0.00005 0.00008 -0.00003 0.00008 -0.00002 0.00005 -0.00006 0.00006 -0.00001 0.00004 -0.00002 -0.00012 -0.00005 -0.00001 0.00006 -0.00035 0.00019 0.00015 0.00021 -0.00006 -0.00010 -0.00011 0.00008 -0.00002 0.00003 0.00005 -0.00007 0.00001 -0.00004 0.00000 -0.00002 -0.00002 -0.00006 0.00002 0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00001 0.00008 -0.00009 0.00007 -0.00004 -0.00003 -0.00009 0.00002 0.00008 0.00017 -0.00014 -0.00003 0.00010 -0.00001 -0.00009 0.00001 -0.00010 0.00009 -0.00005 0.00002 0.00003 0.00000 0.00006 -0.00005 0.00007 0.00002 -0.00010 -0.00001 -0.00001 0.00002 0.00002 -0.00006 0.00004 0.00007 -0.00010 0.00003 0.00000 -0.00004 0.00004 -0.00005 0.00002 0.00003 -0.00010 0.00034 -0.00002 0.00004 0.00017 0.00019 -0.00034 -0.00032 -0.00184 -0.00195 -0.00133 -0.00144 0.00013 0.00007 0.00008 0.00003 -0.00019 -0.00020 -0.00014 -0.00016 -0.00001 0.00002 -0.00006 -0.00003 -0.00006 -0.00005 0.00000 0.00002 0.00000 0.00005 0.00011 0.00016 -0.00003 0.00010 -0.00014 -0.00001 -0.00003 -0.00002 -0.00007 -0.00005 -0.00005 0.00002 -0.00006 0.00001 -0.00005 0.00000 -0.00010 -0.00006 0.00011 0.00003 -0.00002 -0.00010 0.00007 -0.00001 0.00005 -0.00002 0.00001 -0.00002 -0.00003 -0.00007 -0.00004 -0.00001 0.00003 0.00007 3.50124 3.42240 3.24308 2.63053 2.71627 2.68271 2.78239 2.67501 2.66348 2.67842 2.67801 2.65887 2.07115 2.66891 2.06846 2.66572 2.06372 2.66703 2.07033 2.68632 2.06871 2.06998 2.67334 2.06975 2.67161 2.06968 2.06976 1.54132 2.00222 2.02381 2.25715 2.01230 2.08188 2.18897 1.95114 2.20220 2.12984 2.17619 2.18890 1.91773 2.10388 2.07954 2.09944 2.08525 2.05929 2.13864 2.05710 2.12212 2.10396 2.08341 2.09024 2.10944 2.09099 2.09034 2.10173 2.10131 2.09369 2.08819 2.11099 2.08115 2.09104 2.10593 2.08146 2.09578 2.09822 2.08633 2.09859 2.08832 2.09746 2.09741 0.00878 -3.13503 -0.00973 3.13338 -3.11914 -0.00531 0.02504 3.13886 -2.32035 0.79410 0.81863 -2.35010 0.00918 -3.13386 -3.14105 -0.00091 3.11109 -0.00249 -0.02126 -3.13483 0.00154 -3.13754 3.13355 -0.00553 3.13916 -0.00186 -0.00077 3.14139 3.12333 -0.03359 0.00919 3.13546 -3.11357 0.04451 0.00095 -3.12416 -0.00051 3.14114 3.13844 -0.00308 0.00182 -3.13994 -3.14033 0.00109 -0.01157 3.13579 -3.13767 0.00970 -0.00885 -3.14019 3.11615 -0.01520 -0.00121 3.14056 3.14032 -0.00110 0.00377 -3.13784 3.13954 -0.00207 0.00653 -3.13505 3.13780 -0.00378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.003838 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.437658e-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 1 1 2 3 3 4 4 4 5 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 5 6 6 7 5 6 8 9 10 11 12 17 13 18 14 19 15 20 13 21 22 16 23 16 24 25 1.853 1.811 1.7161 1.3919 1.4374 1.4197 1.4724 1.4155 1.4095 1.4173 1.4171 1.4071 1.096 1.4123 1.0946 1.4106 1.0921 1.4114 1.0956 1.4215 1.0947 1.0954 1.4147 1.0953 1.4138 1.0952 1.0953 -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 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 3 1 1 6 5 5 6 1 1 4 2 2 3 3 3 10 4 4 12 5 5 13 7 7 14 7 7 15 8 8 13 9 9 12 10 10 16 11 11 16 14 14 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 7 7 6 8 8 4 9 9 3 4 4 10 11 11 12 17 17 13 18 18 14 19 19 15 20 20 13 21 21 12 22 22 16 23 23 16 24 24 15 25 25 88.308 114.7184 115.951 129.3303 115.2925 119.2853 125.4202 111.7974 126.1759 122.0267 124.6764 125.4227 109.8799 120.538 119.1497 120.294 119.4753 117.9944 122.5301 117.8658 121.5876 120.5466 119.3705 119.7587 120.8649 119.8007 119.7667 120.4259 120.397 119.9596 119.6433 120.9498 119.2446 119.8056 120.6568 119.2645 120.0779 120.2188 119.5402 120.2383 119.6548 120.1743 120.1709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 3 3 1 1 7 7 1 1 6 6 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 3 3 11 11 3 3 10 10 4 4 17 17 5 5 18 18 7 7 19 19 7 7 20 20 8 8 21 21 10 10 23 23 11 11 24 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 5 5 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 6 7 4 9 2 4 2 4 10 11 10 11 1 9 1 9 2 3 2 3 12 17 12 17 13 18 13 18 14 19 14 19 15 20 15 20 13 21 13 21 12 22 12 22 16 23 16 23 16 24 16 24 9 22 9 22 15 25 15 25 14 25 14 0.5091 -179.6434 -0.5565 179.527 -178.7235 -0.3152 1.4538 179.8621 -132.8406 45.6105 46.9803 -134.5686 0.5184 -179.5611 -179.974 -0.0535 178.263 -0.1307 -1.21 -179.6037 0.089 -179.7688 179.5427 -0.315 179.8643 -0.104 -0.0442 179.9875 178.9538 -1.9274 0.5205 179.6393 -178.3926 2.5447 0.0624 -179.0004 -0.0276 179.9754 179.8234 -0.1736 0.107 -179.907 -179.9243 0.0617 -0.6603 179.6678 -179.7691 0.559 -0.5132 -179.9214 178.5433 -0.8649 -0.0728 179.9413 179.9242 -0.0617 0.2153 -179.7837 179.8845 -0.1145 0.3764 -179.6246 179.7804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.2757999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,7,4,5,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SS1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1s4;s2s3s4;s3;s4;s5;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.227456 0.000000 1.767386 2.664432 0.000000 2.604996 2.770138 2.337299 0.000000 1.753846 3.991171 2.528675 1.415280 0.000000 2.638462 1.640139 1.375924 1.470733 2.423058 0.000000 2.744209 3.200946 1.435615 3.742682 3.916289 2.536635 0.000000 3.939257 3.265266 3.680906 1.397254 2.428618 2.560123 5.037670 0.000000 2.821629 5.209033 3.905579 2.453540 1.385850 3.731432 5.268038 2.842614 0.000000 3.881017 3.274862 2.460635 4.498032 4.890904 3.159689 1.405158 5.654902 6.247430 0.000000 3.175925 4.343055 2.445614 4.686226 4.608807 3.638561 1.406054 6.012890 5.860627 2.449044 0.000000 4.505709 4.663476 4.724870 2.407722 2.766332 3.805570 6.145077 1.400633 2.439849 6.861222 7.018597 0.000000 4.071853 5.464702 4.813082 2.792688 2.385690 4.255915 6.239817 2.436948 1.403202 7.110197 6.955243 1.400266 0.000000 5.010416 4.449210 3.729536 5.867753 6.198495 4.507339 2.412410 7.029901 7.546630 1.396811 2.807407 8.245638 8.468023 0.000000 4.490135 5.280592 3.720060 6.012412 5.979885 4.853164 2.413669 7.319192 7.231689 2.809000 1.396477 8.376191 8.339107 2.423571 0.000000 5.260515 5.327662 4.220933 6.511834 6.660261 5.207073 2.785486 7.760789 7.975360 2.427404 2.426456 8.919039 9.012242 1.398696 1.398961 0.000000 4.765507 2.933350 4.143788 2.164266 3.424447 2.829069 5.360058 1.094187 3.936794 5.790095 6.411638 2.177895 3.432850 7.125335 7.635922 7.948124 0.000000 3.063517 6.144559 4.497899 3.445286 2.165902 4.588704 5.745075 3.930626 1.088028 6.788490 6.165234 3.426424 2.170135 8.012973 7.495628 8.323594 5.024810 0.000000 4.166248 2.876406 2.699072 4.276879 4.856461 2.991617 2.175851 5.274397 6.176337 1.091677 3.439091 6.507361 6.887426 2.164787 3.900648 3.417792 5.302048 6.815131 0.000000 2.929487 4.763337 2.678058 4.624943 4.345937 3.838620 2.177462 5.938072 5.469705 3.438491 1.089402 6.802606 6.606683 3.896646 2.159198 3.412779 6.448165 5.676337 4.342933 0.000000 5.594899 5.325679 5.732979 3.396062 3.856555 4.706567 7.133611 2.156678 3.422068 7.779581 8.036403 1.090295 2.158580 9.164422 9.382001 9.886986 2.501937 4.319640 7.352938 7.831090 0.000000 4.971779 6.537258 5.861903 3.883503 3.377056 5.346429 7.278184 3.419892 2.158649 8.166201 7.938723 2.159299 1.090888 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187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.14753 -88.02756 -14.07864 -9.98082 -9.96359 -9.95693 -9.93376 -9.92924 -9.92555 -9.92025 -9.91845 -9.91743 -9.91549 -9.91483 -9.91313 -9.91277 -7.74966 -7.63207 -5.77387 -5.76732 -5.75787 -5.65501 -5.64844 -5.64263 -0.92964 -0.81936 -0.79157 -0.75478 -0.73742 -0.69595 -0.68967 -0.68218 -0.63929 -0.60614 -0.57210 -0.55793 -0.55302 -0.52148 -0.48537 -0.46562 -0.45050 -0.43984 -0.42859 -0.41450 -0.40744 -0.39658 -0.39404 -0.38595 -0.37166 -0.35242 -0.33937 -0.33095 -0.32907 -0.31856 -0.31474 -0.31442 -0.29020 -0.26029 -0.24078 -0.23319 -0.22973 -0.18140 -0.17491 -0.08979 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2.978880 2.176710 5.286653 6.267242 1.092086 3.444953 6.550953 6.965042 2.182483 3.925549 3.448130 5.249045 6.929157 0.000000 2.859111 4.909591 2.678977 4.638751 4.329104 3.885143 2.179460 5.980167 5.469526 3.448240 1.095560 6.848011 6.630137 3.919473 2.181350 3.444187 6.473654 5.663485 4.345452 0.000000 5.697215 5.352016 5.777110 3.432115 3.896982 4.730239 7.179130 2.171786 3.451042 7.834213 8.104024 1.094721 2.181395 9.234469 9.466516 9.975526 2.543228 4.354502 7.391372 7.887201 0.000000 5.041159 6.611814 5.916643 3.918195 3.411830 5.385331 7.334652 3.443084 2.169380 8.253282 7.992719 2.183702 1.095390 9.615156 9.394577 10.131664 4.370193 2.503830 8.030902 7.551480 2.507440 0.000000 6.039799 4.977167 4.643331 6.640556 7.099506 5.259248 3.431444 7.715685 8.473046 2.167965 3.919331 8.988774 9.319430 1.095260 3.439277 2.180378 7.653718 8.995428 2.506397 5.014700 9.853981 10.380997 0.000000 5.122254 6.392199 4.630749 6.874109 6.706368 5.826867 3.437443 8.211430 7.898572 3.928722 2.171564 9.210438 9.071416 3.440474 1.095228 2.181226 8.547803 8.055400 5.020749 2.506218 10.235044 10.013237 4.348540 0.000000 6.366868 6.420954 5.359611 7.659614 7.808296 6.349748 3.922498 8.913235 9.139574 3.445812 3.441918 10.097502 10.195544 2.181422 2.180541 1.095272 9.028035 9.462803 4.352789 4.350104 11.062734 11.219627 2.514130 2.515774 0.000000 0.9849877 0.2760780 0.2238573 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= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 37489 LenC2= 6655 LenP2D= 21527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.36D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -1350.42968889335 -1350.03392168350 0.395767209844 -1350.42136767667 -0.387445993168 -1350.71140765574 -0.290039979073 -1350.72252741772 -0.011119761975 -1350.73318956704 -0.010662149325 -1350.73393919757 -0.000749630531 -1350.73412770044 -0.000188502862 -1350.73414090678 -0.000013206343 -1350.73414202312 -0.000001116337 -1350.73420628716 -0.000064264044 -1350.73420634672 -0.000000059556 -1350.73420624795 0.000000098767 -1350.73420656370 -0.000000315750 -1350.73420661341 -0.000000049714 -1350.73420661508 -0.000000001666 -1350.73420661514 -0.000000000059 -1350.73420661515 -0.000000000014 -1350.73420661519 -0.000000000037 -1350.73420662 19 1.346563410237e+03 -5.603609203852e+03 1.694745620654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68977392e-01 -1.30500167e+00 -3.70008003e-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 16 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013392721 -0.045693129 -0.010984437 -0.012325992 0.050230259 0.013174055 -0.006185025 0.004131734 0.000290626 -0.007643384 -0.001698319 -0.000588259 -0.003177158 0.015564604 0.004175428 0.016425211 -0.018610794 -0.005781233 0.011375265 -0.000587783 0.001015220 0.005624787 0.008700714 0.002096881 0.009586565 -0.010066801 -0.002313700 0.005072160 0.005612250 -0.004371299 0.003774739 -0.002097353 0.001659697 0.005668795 0.012043172 0.003036507 0.006911246 -0.009867047 -0.002399186 -0.004495518 0.007766467 -0.005471696 -0.006524115 -0.007985655 0.005045912 -0.010803118 -0.000411972 0.000630570 -0.002836376 0.000481511 0.000133275 0.000659629 -0.004391400 -0.001036089 0.001456827 -0.000729692 0.000336722 0.003469344 -0.001750104 0.001379262 0.002784805 0.001515413 0.000375954 0.002568682 -0.001628901 -0.000430655 -0.001614539 0.002222275 -0.002020027 -0.001862743 -0.002682607 0.002001273 -0.004517366 -0.000066843 0.000045200 0.050230259 0.010082142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1350.74505341505 -1350.74508369902 -0.000030283967 -1350.74507959905 0.000004099966 -1350.74508412792 -0.000004528869 -1350.74508418514 -0.000000057219 -1350.74508422508 -0.000000039935 -1350.74508422643 -0.000000001353 -1350.74508422644 -0.000000000005 -1350.74508422643 0.000000000003 -1350.74508423 9 1.345709528189e+03 -5.566374358454e+03 1.676643012031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.151458 -88.035472 -14.084928 -9.990442 -9.965667 -9.964252 -9.939454 -9.934474 -9.930828 -9.924372 -9.923186 -9.920987 -9.918600 -9.917357 -9.916761 -9.916266 -7.750891 -7.637121 -5.775303 -5.769404 -5.759194 -5.660930 -5.653331 -5.648023 -0.912272 -0.812184 -0.784013 -0.741962 -0.731781 -0.691102 -0.684312 -0.676371 -0.634123 -0.601855 -0.569095 -0.555073 -0.550638 -0.518823 -0.479746 -0.460122 -0.450374 -0.439935 -0.422007 -0.413797 -0.406441 -0.394057 -0.389134 -0.382145 -0.374862 -0.350749 -0.339316 -0.331735 -0.324261 -0.320298 -0.315723 -0.312986 -0.285400 -0.260046 -0.238266 -0.231349 -0.227797 -0.184901 -0.177212 -0.101351 -0.092646 -0.054833 -0.047620 -0.042482 -0.012427 0.013997 0.080996 0.085406 0.092514 0.100549 0.108375 0.119234 0.123937 0.128090 0.134248 0.144792 0.149117 0.154540 0.157196 0.182794 0.202107 0.205630 0.214991 0.219224 0.238955 0.245954 0.251272 0.255281 0.264619 0.277226 0.290033 0.292536 0.317027 0.319355 0.325969 0.329177 0.330194 0.337713 0.345144 0.351578 0.353167 0.357215 0.371596 0.375469 0.377672 0.382761 0.383775 0.388837 0.391156 0.394336 0.401949 0.407778 0.411595 0.430799 0.434240 0.442190 0.454424 0.467867 0.476107 0.486751 0.499166 0.514332 0.542304 0.555186 0.575733 0.582828 0.594809 0.603737 0.612988 0.614521 0.622336 0.624557 0.642102 0.655486 0.668068 0.674144 0.705305 0.715245 0.726022 0.776662 0.818900 0.854888 0.865948 0.892621 0.903715 0.916159 0.922429 0.944978 0.957839 0.973229 0.981758 0.996585 1.031193 1.064135 1.107652 1.118330 1.141715 1.152176 1.168252 1.201649 1.240073 1.271361 1.305645 1.413378 1.440876 1.482142 5.073863 5.117129 5.150338 5.199278 5.222857 5.235815 7.390100 7.509106 22.260615 22.308316 22.492548 22.521361 22.546438 22.554366 22.587876 22.619611 22.658946 22.663526 22.666996 22.758429 22.761765 31.482782 191.638505 191.765699 121.096153 121.096072 22.046639 15.957109 15.957019 15.952739 15.952651 15.955215 15.956374 15.954375 15.955972 15.954667 15.955990 15.954680 15.956034 15.956025 18.394949 18.391780 17.454741 17.461129 17.476528 17.450415 17.463832 17.469645 1.874071 1.569272 1.537185 1.968707 1.657258 1.647827 1.723223 1.794134 2.248167 1.667404 1.485278 1.605984 1.603436 1.444061 1.213805 1.628244 1.337733 1.550564 1.357092 1.466835 1.270023 1.411168 1.250676 1.212343 1.651773 1.232598 1.409357 1.471938 1.144004 1.670419 1.809592 1.373814 1.424667 1.254274 1.144926 1.369255 1.398868 1.880263 1.873790 2.085979 1.968082 1.487191 1.439262 1.569081 1.730286 2.481822 1.978514 1.663141 1.728439 1.838125 1.384372 1.230443 1.175738 1.306828 1.207756 1.440240 1.363221 1.361066 1.956923 1.427353 1.354601 0.901737 1.220536 1.296120 1.295862 1.423776 1.237961 1.222722 1.242926 1.360887 1.685829 1.362799 1.759730 1.367528 1.696098 1.493444 1.568189 1.750511 1.938521 1.944988 1.764161 1.851394 1.939158 1.636201 1.416835 1.647524 1.653750 2.079616 1.868181 1.765415 1.861535 1.983373 1.849752 2.424464 2.225784 1.869098 1.787274 1.788831 2.250360 2.143990 1.805379 2.307386 2.364013 2.497189 2.488438 2.628611 2.274443 3.017340 2.862846 2.610433 2.428906 2.082118 2.336206 2.092756 2.347088 2.464378 2.766776 2.272481 2.709409 2.549395 2.643412 2.763383 2.531520 2.944366 2.912855 2.973260 2.913284 2.941467 2.981429 2.953068 3.001640 3.008196 3.072880 3.032167 2.662274 2.778701 2.947944 2.793072 2.658564 2.843781 2.663407 2.748754 2.682677 4.081277 2.899537 3.040410 13.830684 13.880361 13.854407 13.879439 13.843802 13.887109 29.754211 29.780354 57.408675 57.408596 57.408542 57.408168 57.405949 57.403774 57.402692 57.392291 57.394878 57.398524 57.394364 57.381485 57.383221 80.067738 495.212688 495.302175 1.345709528189D+03 PT1572.700S 2018-03-17T15:42:05.000+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 S S N C C C C C C C C C C C C C H H H H H H H H H 0.465210 0.096989 -0.661351 0.541436 -0.369348 -0.397252 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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 0.74114 1.22719 0.97980 1.00548 1.11245 0.84101 1.79017 1.79099 1.81112 0.21191 0.21244 0.20890 0.59518 0.60006 0.86245 0.32900 0.38587 0.89593 0.74104 1.22735 0.97775 1.00839 1.07297 0.84068 1.80806 1.78918 1.79841 0.20995 0.21357 0.21221 0.81520 0.56616 0.67895 0.88425 0.35804 0.75884 1.15942 0.83082 0.82325 0.85404 0.96502 0.88661 1.14608 0.24259 0.23440 0.45539 1.17432 0.81386 0.75400 0.44336 0.91795 0.88966 0.81160 -0.16518 -0.39566 0.17449 1.17438 0.81381 0.73960 0.71901 0.87458 0.90320 0.81659 0.04146 0.01882 0.25958 1.17453 0.81391 0.75482 0.67718 0.87932 0.88367 0.75808 0.20453 -0.02333 0.24181 1.17438 0.81413 0.76495 0.31614 0.78491 0.92269 0.86426 -0.13770 -0.04877 0.03558 1.17441 0.81399 0.75763 0.55352 0.90955 0.95060 0.74368 0.04051 0.18986 0.21334 1.17435 0.81413 0.75005 0.53299 0.89507 0.93954 0.78871 -0.04196 0.17474 0.22983 1.17440 0.81404 0.75890 0.53012 0.92527 0.88298 0.80042 0.05691 0.18709 0.20057 1.17438 0.81408 0.75343 0.54692 0.92653 0.87957 0.81226 0.09330 0.18306 0.20433 1.17440 0.81416 0.75548 0.52241 0.93573 0.90785 0.76488 0.09783 0.01610 0.23825 1.17444 0.81416 0.75950 0.52305 0.93291 0.91034 0.75031 0.11849 0.00804 0.22887 1.17442 0.81415 0.75675 0.52643 0.91619 0.87701 0.81168 0.01092 0.13322 0.18915 1.17441 0.81416 0.75630 0.52189 0.91414 0.87871 0.81209 0.00494 0.13680 0.19576 1.17442 0.81417 0.75678 0.53365 0.94195 0.85714 0.80167 0.14596 0.05680 0.15673 0.50696 0.21859 0.51348 0.24145 0.51060 0.20821 0.51250 0.23360 0.51449 0.24934 0.51457 0.25005 0.51497 0.25242 0.51531 0.25340 0.51526 0.25184 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 S S N C C C C C C C C C C C C C H H H H H H H H H 0.398903 0.039005 -0.597612 0.581591 -0.361033 -0.364517 0.509421 -0.347095 -0.257454 -0.330707 -0.387861 -0.227084 -0.220112 -0.209919 -0.209210 -0.239280 0.274455 0.245068 0.281188 0.253895 0.236172 0.235381 0.232611 0.231293 0.232899 0.00000 3.31419324e-01 -1.36075657e+00 -3.47843497e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8424 -3.4587 -0.8841 3.6680 -80.6388 -106.1663 -111.1199 -1.4747 0.1113 -4.3884 18.6695 -6.8580 -11.8115 -1.4747 0.1113 -4.3884 5.3877 -47.6813 11.6207 8.3784 -12.2289 0.6615 -10.2544 -6.4086 -1.8314 22.5207 -4088.1182 -1306.7488 -267.3385 20.7371 5.3071 10.4239 -55.9602 3.2342 -59.6045 -942.2101 -928.7926 -260.9784 -50.9208 -8.4394 9.1713 0 -1350.7450842 9.05E-9 2.903E-5 13.8803308,-5.0987538,-8.781577,-1.0963913,0.0827256,-3.2626673 C01 [X(C13H9N1S2)] 0.3314193 -1.3607566 -0.3478435 @ -0.000078101 0.000039983 0.000013943 -0.000003516 0.000030429 0.000001134 -0.000015092 -0.000111255 -0.000042091 -0.000089315 -0.000044928 -0.000011778 0.000099304 0.000066075 0.000020267 0.000057132 -0.000005980 0.000006555 0.000027834 0.000018684 0.000014306 0.000078394 -0.000000598 -0.000003079 -0.000000027 -0.000007783 -0.000001347 -0.000009982 0.000007146 0.000002593 -0.000025618 0.000000186 -0.000013751 -0.000033264 0.000023055 0.000003165 -0.000016879 -0.000013573 0.000002440 0.000005514 -0.000015093 0.000013673 0.000014037 0.000007243 0.000005516 0.000003950 0.000004910 -0.000009981 -0.000013146 0.000001418 -0.000000290 -0.000003227 0.000002097 0.000002112 -0.000002791 -0.000000841 -0.000003641 -0.000002334 -0.000001203 0.000003726 -0.000001720 -0.000003851 -0.000002132 -0.000003560 -0.000003664 -0.000000183 0.000005233 0.000002338 -0.000001995 0.000003673 0.000001942 0.000000033 0.000003501 0.000003264 0.000000805 234.2757999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,7,4,5,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SS1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1s4;s2s3s4;s3;s4;s5;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000270014 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2757999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,7,4,5,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SS1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1s4;s2s3s4;s3;s4;s5;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32658.inp" -scrdir="/scratch/" chk=000270014-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 000270014 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 32 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000125 0.000039 0.022574 0.008296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.095600e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.2767572694 194 444 194 63 63 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 25 25 25 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 0 234.2757999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,7,4,5,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SS1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1s4;s2s3s4;s3;s4;s5;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.410607 0.000000 1.852960 2.756868 0.000000 2.684102 2.835862 2.345063 0.000000 1.810956 4.079066 2.552424 1.419682 0.000000 2.743693 1.716084 1.391907 1.472433 2.443307 0.000000 2.798346 3.293075 1.437422 3.754072 3.940053 2.557286 0.000000 4.032022 3.296687 3.703418 1.415510 2.446459 2.566642 5.063311 0.000000 2.877398 5.302393 3.954498 2.474751 1.409463 3.768367 5.318198 2.859823 0.000000 3.980432 3.322173 2.478993 4.524592 4.947024 3.177448 1.417343 5.687050 6.333465 0.000000 3.171412 4.480482 2.461468 4.715183 4.626090 3.690586 1.417118 6.064188 5.899412 2.458343 0.000000 4.603200 4.703185 4.766496 2.437927 2.802330 3.827359 6.188320 1.407051 2.465863 6.917955 7.079392 0.000000 4.146888 5.537662 4.862754 2.822832 2.417059 4.290252 6.291135 2.454509 1.412346 7.189249 7.007515 1.421519 0.000000 5.100609 4.515875 3.761727 5.909574 6.263396 4.546078 2.441310 7.079347 7.641473 1.410649 2.824078 8.317087 8.558546 0.000000 4.501338 5.428009 3.754296 6.059531 6.015993 4.921674 2.447073 7.388139 7.288278 2.833505 1.411361 8.454079 8.408743 2.445234 0.000000 5.319839 5.446029 4.264353 6.567204 6.721563 5.272081 2.827228 7.831331 8.062362 2.454874 2.449314 9.004937 9.103582 1.414693 1.413752 0.000000 4.839068 2.892289 4.126754 2.159003 3.428399 2.793004 5.344211 1.096000 3.955295 5.766945 6.434268 2.199896 3.463837 7.122258 7.674893 7.977167 0.000000 3.097331 6.251723 4.555254 3.470810 2.191095 4.634383 5.804463 3.954388 1.094580 6.891482 6.201089 3.458590 2.182712 8.123061 7.548651 8.416719 5.049867 0.000000 4.285844 2.856961 2.705596 4.290676 4.914803 2.978880 2.176710 5.286652 6.267242 1.092086 3.444954 6.550953 6.965042 2.182483 3.925549 3.448130 5.249045 6.929157 0.000000 2.859111 4.909591 2.678977 4.638751 4.329104 3.885143 2.179460 5.980167 5.469527 3.448239 1.095559 6.848012 6.630137 3.919473 2.181350 3.444186 6.473654 5.663485 4.345451 0.000000 5.697215 5.352016 5.777110 3.432115 3.896981 4.730239 7.179129 2.171786 3.451042 7.834212 8.104024 1.094720 2.181395 9.234468 9.466515 9.975525 2.543227 4.354501 7.391371 7.887200 0.000000 5.041159 6.611814 5.916643 3.918195 3.411829 5.385330 7.334651 3.443084 2.169379 8.253282 7.992719 2.183702 1.095389 9.615155 9.394577 10.131663 4.370193 2.503830 8.030901 7.551480 2.507440 0.000000 6.039799 4.977167 4.643331 6.640555 7.099506 5.259248 3.431444 7.715685 8.473047 2.167966 3.919331 8.988774 9.319430 1.095260 3.439278 2.180379 7.653718 8.995427 2.506397 5.014700 9.853981 10.380997 0.000000 5.122254 6.392199 4.630749 6.874109 6.706368 5.826868 3.437444 8.211430 7.898573 3.928722 2.171564 9.210439 9.071416 3.440474 1.095228 2.181225 8.547803 8.055400 5.020749 2.506218 10.235044 10.013237 4.348539 0.000000 6.366868 6.420954 5.359611 7.659613 7.808296 6.349748 3.922497 8.913235 9.139574 3.445812 3.441918 10.097502 10.195544 2.181423 2.180540 1.095272 9.028035 9.462802 4.352789 4.350104 11.062733 11.219626 2.514131 2.515773 0.000000 C13H9NS2 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 0 234.2757999999999 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,7,4,5,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25SS1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;s1s4;s2s3s4;s3;s4;s5;s7;s7;s8;s9s12;s10;s11;s14s15;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9849877 0.2760780 0.2238573 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= 7503 NPrTT= 37489 LenC2= 6655 LenP2D= 21527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.36D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 25 MxSgA2= 25. 1 Closed 1 0 1 -1350.44924171150 -1350.02795046923 0.421291242272 -1350.40796162487 -0.380011155639 -1350.71724333049 -0.309281705620 -1350.72559423241 -0.008350901920 -1350.74334757208 -0.017753339670 -1350.74472249014 -0.001374918066 -1350.74499073551 -0.000268245371 -1350.74501404260 -0.000023307092 -1350.74501684411 -0.000002801509 -1350.74509478523 -0.000077941120 -1350.74509411679 0.000000668444 -1350.74509468097 -0.000000564180 -1350.74509505798 -0.000000377013 -1350.74509524866 -0.000000190674 -1350.74509525380 -0.000000005141 -1350.74509525398 -0.000000000185 -1350.74509525399 -0.000000000012 -1350.74509525403 -0.000000000034 -1350.74509525 19 1.345709471752e+03 -5.566374337543e+03 1.676643013268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613075. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.06D-14 1.28D-09 XBig12= 9.85D+02 1.78D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.06D-14 1.28D-09 XBig12= 3.58D+02 2.96D+00. 75 vectors produced by pass 2 Test12= 1.06D-14 1.28D-09 XBig12= 2.82D+00 1.94D-01. 75 vectors produced by pass 3 Test12= 1.06D-14 1.28D-09 XBig12= 2.50D-03 4.68D-03. 67 vectors produced by pass 4 Test12= 1.06D-14 1.28D-09 XBig12= 8.28D-07 8.00D-05. 16 vectors produced by pass 5 Test12= 1.06D-14 1.28D-09 XBig12= 8.51D-11 8.37D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.28D-09 XBig12= 6.93D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 385 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.720 1.180 194.792 0.888 4.665 83.909 513.491 0.284 575.390 2.796 0.135 147.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1344.200S 2018-03-17T15:47:47.000+01:00 -88.15146 -88.03547 -14.08493 -9.99045 -9.96567 -9.96425 -9.93945 -9.93447 -9.93083 -9.92437 -9.92318 -9.92099 -9.91860 -9.91736 -9.91676 -9.91627 -7.75089 -7.63712 -5.77531 -5.76940 -5.75919 -5.66093 -5.65333 -5.64803 -0.91227 -0.81218 -0.78402 -0.74196 -0.73178 -0.69110 -0.68431 -0.67637 -0.63412 -0.60185 -0.56909 -0.55507 -0.55064 -0.51883 -0.47975 -0.46012 -0.45037 -0.43993 -0.42201 -0.41380 -0.40644 -0.39406 -0.38913 -0.38214 -0.37486 -0.35075 -0.33932 -0.33174 -0.32426 -0.32030 -0.31572 -0.31299 -0.28540 -0.26005 -0.23826 -0.23135 -0.22780 -0.18490 -0.17721 -0.10135 -0.09265 -0.05483 -0.04762 -0.04248 -0.01243 0.01400 0.08099 0.08540 0.09251 0.10055 0.10838 0.11924 0.12394 0.12809 0.13425 0.14479 0.14912 0.15454 0.15719 0.18279 0.20211 0.20563 0.21499 0.21922 0.23893 0.24594 0.25127 0.25529 0.26464 0.27724 0.29003 0.29253 0.31703 0.31935 0.32596 0.32917 0.33019 0.33771 0.34515 0.35155 0.35316 0.35722 0.37159 0.37546 0.37765 0.38277 0.38378 0.38886 0.39114 0.39432 0.40196 0.40778 0.41155 0.43081 0.43423 0.44219 0.45441 0.46785 0.47610 0.48676 0.49914 0.51432 0.54231 0.55518 0.57572 0.58284 0.59482 0.60373 0.61299 0.61452 0.62236 0.62455 0.64210 0.65547 0.66807 0.67413 0.70529 0.71523 0.72602 0.77667 0.81889 0.85489 0.86594 0.89262 0.90371 0.91616 0.92243 0.94498 0.95786 0.97321 0.98176 0.99658 1.03121 1.06410 1.10765 1.11833 1.14170 1.15218 1.16824 1.20164 1.24007 1.27136 1.30565 1.41337 1.44087 1.48214 5.07384 5.11713 5.15031 5.19927 5.22285 5.23583 7.39010 7.50911 22.26062 22.30832 22.49255 22.52136 22.54644 22.55437 22.58788 22.61961 22.65895 22.66353 22.66700 22.75843 22.76177 31.48278 191.63850 191.76570 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 S S N C C C C C C C C C C C C C H H H H H H H H H 0.398928 0.039093 -0.597532 0.581632 -0.361107 -0.364653 0.509324 -0.347070 -0.257474 -0.330622 -0.387788 -0.227086 -0.220104 -0.209952 -0.209197 -0.239282 0.274438 0.245072 0.281148 0.253884 0.236169 0.235378 0.232617 0.231289 0.232895 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 S N C C C C C C C C C C C C C 0.398928 0.039093 -0.597532 0.581632 -0.361107 -0.364653 0.509324 -0.072631 -0.012402 -0.049474 -0.133905 0.009083 0.015274 0.022664 0.022092 -0.006387 0.00000 -3.58750905e-01 -1.37910691e+00 2.27399968e-01 2.89720180e+02 1.17992372e+00 1.94791921e+02 8.87720019e-01 4.66459071e+00 8.39085096e+01 -7.9137 -3.3496 -0.0017 -0.0015 -0.0010 7.5238 34.9165 42.3347 85.3386 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7924 42.3108 85.3339 118.0263 166.9857 203.6750 207.8238 253.0726 264.4015 355.3328 392.9027 402.7417 417.0067 426.1298 474.7250 480.8448 508.3833 573.6912 606.0828 611.9000 663.5547 682.6710 691.8824 732.2423 742.5209 772.9253 786.7342 834.9476 841.3007 875.5783 918.5728 962.8875 969.2515 986.9586 992.8053 995.1510 998.8051 1018.0155 1025.8580 1065.9447 1083.2612 1119.6139 1172.1364 1173.4293 1175.2305 1187.0068 1259.0974 1284.4620 1313.6386 1325.9003 1382.2186 1395.1527 1434.5806 1441.4887 1447.3335 1477.0433 1574.8987 1590.0400 1599.3680 1602.9954 3131.8564 3134.9633 3140.5874 3142.1521 3152.5593 3155.6631 3167.4478 3170.9015 3186.5984 4.4632 6.4515 5.7619 5.2419 6.3355 9.9559 6.4466 5.2850 7.1220 6.3502 11.2270 2.8396 5.1363 5.4632 4.5204 8.4614 3.7567 7.5045 5.2994 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