Gaussian 09 GINC-KIMIK2029 CBGUSER 000240056 EM64L-G09RevD.01 2-Feb-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 220.2028999999999 0 1 AuxInfo=1/0/N:12,13,15,14,7,10,11,9,16,8,4,5,6,2,3,1/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:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s1;s6;s5;s8s9;s7;s10s12;s8;s14;s1s15;s7;s9;s11;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6017.inp" -scrdir="/scratch/" chk=000240056.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 000240056 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 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 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 8 16 5 26 6 5 6 7 10 9 12 17 11 14 11 18 13 20 19 13 21 22 15 23 16 24 25 1.7499 1.7349 1.373 0.9913 1.2194 1.4065 1.4923 1.4084 1.4068 1.4819 1.3941 1.0966 1.4435 1.3698 1.3449 1.0919 1.3934 1.085 1.103 1.4013 1.088 1.0912 1.4419 1.0819 1.3627 1.0821 1.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 2 2 4 3 3 4 4 4 12 1 1 11 6 6 11 5 5 13 8 8 9 7 7 13 10 10 12 8 8 15 14 14 16 1 1 15 1 2 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 16 26 6 7 7 4 10 10 4 9 9 12 17 17 11 14 14 11 18 18 13 20 20 9 19 19 13 21 21 12 22 22 15 23 23 16 24 24 15 25 25 93.1883 112.194 125.3984 117.2581 117.3225 117.2611 120.4781 122.26 119.731 121.7051 118.5313 121.3624 118.2578 120.3791 119.3803 109.5516 131.0681 120.6031 116.8244 122.5723 118.7227 120.6603 120.6169 123.88 116.5947 119.5253 119.9825 120.0032 120.0132 120.4052 119.7309 119.8638 113.4481 124.6888 121.8629 113.5624 121.5615 124.876 110.2495 121.3725 128.378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 26 26 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 3 3 4 4 4 4 17 17 1 1 14 14 1 1 11 11 6 6 18 18 5 5 20 20 7 7 21 21 8 8 23 23 14 14 24 24 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 8 8 16 16 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 11 14 15 25 4 10 2 10 2 10 3 9 3 9 12 17 12 17 13 20 13 20 11 18 11 18 13 21 13 21 9 19 9 19 15 23 15 23 8 19 8 19 12 22 12 22 10 22 10 22 16 24 16 24 1 25 1 25 -179.9839 0.0573 -0.0553 179.9295 176.5837 -3.0781 -0.6122 179.0431 -178.8946 0.7607 -154.6989 27.3395 23.5825 -154.3791 -1.1561 178.5438 -179.5803 0.1197 179.6383 -0.2836 -0.0062 -179.9281 6.5531 -173.5811 -175.5276 4.3382 0.8021 -179.5656 -178.8916 0.7407 176.4279 -3.4832 -3.6236 176.4653 -0.045 179.8268 -179.9974 -0.1255 -179.8129 0.0958 0.3292 -179.7621 -0.3861 179.7889 179.5358 -0.2891 -0.0025 179.8223 -179.6347 0.19 0.0041 -179.9837 -179.8718 0.1404 0.0394 -179.9441 -179.9733 0.0432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6306 LenP2D= 20774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.97D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00945 0.01003 0.01645 0.01739 0.01768 0.01917 0.01971 0.01988 0.02001 0.02048 0.02055 0.02083 0.02109 0.02118 0.02138 0.02143 0.02155 0.02187 0.02271 0.02792 0.03264 0.04650 0.13281 0.15610 0.16000 0.16000 0.16000 0.16004 0.16012 0.16027 0.16048 0.16262 0.21645 0.21956 0.22034 0.22295 0.22581 0.23242 0.23979 0.24741 0.24954 0.25236 0.25800 0.27288 0.30559 0.33358 0.33508 0.34058 0.34298 0.34582 0.34704 0.35073 0.35543 0.35748 0.35965 0.36598 0.38815 0.39466 0.40374 0.41250 0.42999 0.45315 0.45824 0.47052 0.48053 0.49337 0.49964 0.54913 0.60133 0.74733 0.87930 RFO step: Lambda=-2.20812573D-07. 1 2 3 0.00180329 0.00000224 0.00000000 0.00000150 0.00000035 0.00000035 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 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 3.44431 3.37228 2.66479 1.87034 2.42013 2.69872 2.86006 2.69336 2.68015 2.79749 2.65494 2.06946 2.72987 2.64891 2.60164 2.06153 2.66025 2.07645 2.07795 2.67550 2.06815 2.07001 2.70754 2.06489 2.63048 2.06456 2.05710 1.58119 1.92241 2.22582 2.03969 2.01768 2.09819 2.07546 2.10953 2.06750 2.10572 2.10997 2.14117 2.02419 2.11783 2.08008 1.91637 2.28673 2.09001 2.05985 2.13333 2.10506 2.08559 2.09254 2.19100 2.06286 2.02932 2.08238 2.09974 2.10106 2.08855 2.08928 2.10536 1.99449 2.13429 2.15441 1.98088 2.15836 2.14395 1.95185 2.08261 2.24872 -3.14019 -0.00014 0.00014 -3.14118 3.13936 -0.00193 -0.00149 3.13980 3.14127 -0.00063 -3.13441 0.00756 0.00604 -3.13518 0.00058 3.14123 -3.13999 0.00065 3.14150 -0.00048 0.00021 3.14141 0.00353 -3.13914 -3.13845 0.00206 -0.00010 3.14133 -3.14069 0.00074 -3.13464 0.00757 0.00888 -3.13210 0.00010 -3.14025 3.13991 -0.00044 -3.13955 0.00144 0.00317 -3.13903 0.00030 3.14141 -3.14090 0.00021 -0.00035 -3.14146 3.14141 0.00030 0.00001 -3.14103 3.14034 -0.00070 -0.00012 3.14117 3.14093 -0.00096 -0.00008 -0.00008 -0.00008 0.00000 -0.00017 -0.00004 -0.00008 -0.00004 -0.00005 -0.00001 -0.00001 0.00000 -0.00004 -0.00009 -0.00006 0.00001 0.00000 -0.00005 0.00000 -0.00007 -0.00001 -0.00001 0.00001 -0.00002 -0.00011 -0.00002 -0.00003 0.00003 0.00003 -0.00007 -0.00002 0.00009 -0.00008 0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00005 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 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 0.00004 0.00005 0.00000 0.00001 0.00002 -0.00002 -0.00005 -0.00005 -0.00003 -0.00007 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00016 0.00006 0.00010 -0.00012 0.00011 0.00000 0.00001 0.00005 -0.00007 -0.00006 0.00009 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00004 0.00000 0.00003 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00004 0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00073 -0.00054 0.00006 -0.00013 0.00020 0.00001 0.00262 0.00307 0.00248 0.00293 -0.00008 -0.00019 0.00004 -0.00006 -0.00013 -0.00011 0.00006 0.00008 0.00007 0.00003 -0.00039 -0.00043 0.00008 0.00009 0.00019 0.00020 -0.00052 -0.00052 -0.00055 -0.00055 0.00001 -0.00010 0.00003 -0.00007 0.00008 0.00009 0.00013 0.00013 -0.00006 -0.00004 -0.00009 -0.00006 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 0.00009 0.00007 0.00002 0.00004 0.00003 0.00005 -0.00024 -0.00012 -0.00013 -0.00002 -0.00013 0.00003 -0.00004 -0.00008 -0.00006 0.00012 0.00004 -0.00001 0.00002 -0.00006 -0.00004 0.00001 0.00006 -0.00007 0.00000 -0.00011 -0.00001 0.00000 0.00008 -0.00003 -0.00009 -0.00003 -0.00003 0.00012 0.00014 -0.00004 -0.00005 0.00009 -0.00015 0.00004 0.00010 -0.00008 0.00001 0.00007 -0.00002 0.00010 -0.00008 -0.00001 -0.00004 0.00005 0.00013 -0.00004 -0.00009 -0.00010 0.00013 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00003 -0.00008 -0.00005 0.00013 0.00011 0.00012 -0.00012 -0.00012 0.00124 0.00140 -0.00022 -0.00038 0.00013 -0.00004 -0.00124 -0.00159 -0.00158 -0.00193 -0.00021 -0.00003 0.00009 0.00028 0.00007 0.00014 0.00024 0.00031 -0.00088 -0.00043 -0.00052 -0.00007 0.00026 0.00024 0.00007 0.00005 -0.00224 -0.00222 -0.00226 -0.00223 -0.00009 -0.00027 -0.00008 -0.00025 -0.00024 -0.00027 -0.00071 -0.00074 -0.00019 0.00003 -0.00026 -0.00004 -0.00006 -0.00028 -0.00003 -0.00025 0.00000 -0.00005 0.00018 0.00012 0.00010 0.00009 0.00015 0.00014 -0.00020 -0.00007 -0.00013 -0.00001 -0.00010 0.00001 -0.00008 -0.00013 -0.00009 0.00005 0.00007 -0.00002 -0.00002 -0.00006 -0.00003 0.00001 0.00008 -0.00008 0.00000 -0.00013 -0.00001 0.00000 0.00005 -0.00003 -0.00010 -0.00003 -0.00004 0.00009 0.00015 -0.00019 0.00001 0.00018 -0.00027 0.00016 0.00011 -0.00007 0.00006 0.00001 -0.00008 0.00019 -0.00011 0.00001 -0.00004 0.00003 0.00014 -0.00004 -0.00010 -0.00015 0.00017 -0.00003 0.00003 0.00004 -0.00007 0.00005 -0.00005 0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00008 -0.00009 0.00016 0.00009 0.00012 -0.00014 -0.00014 0.00051 0.00086 -0.00016 -0.00052 0.00033 -0.00003 0.00138 0.00148 0.00090 0.00100 -0.00030 -0.00022 0.00014 0.00021 -0.00006 0.00004 0.00030 0.00039 -0.00081 -0.00040 -0.00091 -0.00051 0.00034 0.00032 0.00026 0.00024 -0.00277 -0.00274 -0.00281 -0.00278 -0.00008 -0.00036 -0.00004 -0.00032 -0.00016 -0.00018 -0.00058 -0.00060 -0.00025 -0.00001 -0.00034 -0.00010 -0.00006 -0.00031 -0.00004 -0.00029 -0.00002 -0.00008 0.00027 0.00020 0.00012 0.00012 0.00018 0.00019 3.44411 3.37221 2.66466 1.87033 2.42002 2.69873 2.85997 2.69323 2.68005 2.79755 2.65501 2.06944 2.72985 2.64884 2.60160 2.06155 2.66033 2.07637 2.07795 2.67536 2.06814 2.07001 2.70759 2.06486 2.63037 2.06454 2.05706 1.58128 1.92256 2.22562 2.03970 2.01786 2.09792 2.07562 2.10964 2.06743 2.10578 2.10998 2.14109 2.02437 2.11772 2.08009 1.91634 2.28676 2.09015 2.05981 2.13322 2.10491 2.08576 2.09251 2.19103 2.06290 2.02925 2.08242 2.09969 2.10107 2.08861 2.08925 2.10533 1.99448 2.13429 2.15441 1.98090 2.15835 2.14393 1.95177 2.08253 2.24888 -3.14010 -0.00001 0.00001 -3.14132 3.13987 -0.00107 -0.00165 3.13928 -3.14159 -0.00066 -3.13302 0.00905 0.00694 -3.13418 0.00029 3.14101 -3.13985 0.00087 3.14145 -0.00045 0.00051 -3.14138 0.00272 -3.13955 -3.13936 0.00156 0.00024 -3.14153 -3.14043 0.00098 -3.13740 0.00483 0.00607 -3.13488 0.00002 -3.14061 3.13987 -0.00076 -3.13971 0.00126 0.00259 -3.13963 0.00005 3.14140 -3.14125 0.00010 -0.00041 3.14142 3.14136 0.00002 -0.00001 -3.14112 3.14061 -0.00050 0.00000 3.14130 3.14111 -0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000034 0.009516 0.001803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.095993e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 8 16 5 26 6 5 6 7 10 9 12 17 11 14 11 18 13 20 19 13 21 22 15 23 16 24 25 1.8227 1.7845 1.4101 0.9897 1.2807 1.4281 1.5135 1.4253 1.4183 1.4804 1.4049 1.0951 1.4446 1.4017 1.3767 1.0909 1.4077 1.0988 1.0996 1.4158 1.0944 1.0954 1.4328 1.0927 1.392 1.0925 1.0886 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 8 5 5 5 6 2 2 4 3 3 4 4 4 12 1 1 11 6 6 11 5 5 13 8 8 9 7 7 13 10 10 12 8 8 15 14 14 16 1 1 15 1 2 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 16 26 6 7 7 4 10 10 4 9 9 12 17 17 11 14 14 11 18 18 13 20 20 9 19 19 13 21 21 12 22 22 15 23 23 16 24 24 15 25 25 90.5955 110.1462 127.53 116.8655 115.6045 120.2175 118.9154 120.8672 118.4587 120.6489 120.8923 122.6798 115.9773 121.3428 119.1798 109.8002 131.02 119.7485 118.0209 122.2306 120.611 119.4955 119.8935 125.5352 118.1934 116.2714 119.3114 120.3065 120.3821 119.6651 119.7067 120.6282 114.2757 122.2855 123.4387 113.4959 123.665 122.8391 111.8327 119.325 128.8422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 8 8 26 26 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 3 3 4 4 4 4 17 17 1 1 14 14 1 1 11 11 6 6 18 18 5 5 20 20 7 7 21 21 8 8 23 23 14 14 24 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 8 8 16 16 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 11 14 15 25 4 10 2 10 2 10 3 9 3 9 12 17 12 17 13 20 13 20 11 18 11 18 13 21 13 21 9 19 9 19 15 23 15 23 8 19 8 19 12 22 12 22 10 22 10 22 16 24 16 24 1 25 1 -179.9196 -0.0079 0.0083 -179.9763 179.8721 -0.1107 -0.0851 179.8973 -180.0187 -0.0363 -179.5882 0.4334 0.3461 -179.6323 0.0335 179.979 -179.9081 0.0374 179.9948 -0.0276 0.0121 -180.0102 0.2022 -179.8597 -179.8199 0.1182 -0.0057 -180.0152 -179.9483 0.0422 -179.6014 0.4339 0.5087 -179.456 0.0058 -179.923 179.9036 -0.0251 -179.8831 0.0822 0.1815 -179.8532 0.017 179.9893 -179.9605 0.0118 -0.0202 180.0078 179.9893 0.0173 0.0004 -179.968 179.9282 -0.0402 -0.0066 179.9761 179.9621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.2028999999999 AuxInfo=1/0/N:12,13,15,14,7,10,11,9,16,8,4,5,6,2,3,1/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:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s1;s6;s5;s8s9;s7;s10s12;s8;s14;s1s15;s7;s9;s11;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.319246 0.000000 5.324087 4.057829 0.000000 6.549103 2.373268 2.349252 0.000000 7.035471 1.373003 3.620686 1.406483 0.000000 5.202014 2.899839 1.219450 1.492299 2.576190 0.000000 7.647151 3.646540 2.790183 1.408379 2.403372 2.477876 0.000000 1.749874 4.616461 4.255256 5.016537 5.366837 3.814861 6.215354 0.000000 4.035232 2.736782 2.362706 2.556438 3.073548 1.481866 3.781675 2.461076 0.000000 8.424796 2.413251 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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 0.74103 1.22737 0.97742 1.00728 1.09179 0.83900 1.79205 1.80515 1.80048 0.21100 0.20949 0.20955 0.62883 0.79015 0.73936 0.29213 0.79029 0.54437 1.13225 0.85947 0.94448 0.89299 1.17765 1.29103 1.00772 0.41575 0.50944 0.22139 1.13243 0.85925 0.97118 0.84428 1.33917 0.98833 1.07976 0.44666 0.33420 0.20986 1.17427 0.81380 0.75099 0.44953 0.91588 0.82297 0.90306 -0.03152 0.22202 -0.16857 1.17441 0.81380 0.77542 0.32551 0.86025 0.80475 0.88302 0.01765 0.17361 -0.04381 1.17449 0.81372 0.78849 0.33993 0.93896 0.72026 0.86399 0.05415 0.15675 0.07299 1.17440 0.81397 0.75646 0.54798 0.90762 0.74691 0.95692 0.03766 0.20252 0.19399 1.17432 0.81392 0.74820 0.62331 0.87515 0.84487 0.91442 -0.08877 0.24716 -0.03031 1.17435 0.81388 0.75773 0.52221 0.91134 0.79707 0.92462 -0.01134 0.23231 0.12325 1.17428 0.81411 0.74489 0.52143 0.89940 0.82412 0.93367 0.06835 0.25901 0.18643 1.17438 0.81394 0.75655 0.53154 0.92071 0.77270 0.92235 -0.09430 0.19618 0.15814 1.17434 0.81415 0.75089 0.52195 0.92166 0.79266 0.92105 0.09429 0.23821 0.02874 1.17441 0.81410 0.75962 0.50951 0.92794 0.75890 0.92372 0.12993 0.21657 -0.02015 1.17433 0.81406 0.74994 0.53121 0.92283 0.80909 0.90390 0.13066 0.21023 0.07412 1.17438 0.81416 0.75810 0.44579 0.89537 0.80465 0.92674 -0.00915 0.21425 0.12600 1.17434 0.81416 0.75928 0.62259 0.96311 0.83575 0.84746 0.19201 0.27166 0.06235 0.51026 0.21356 0.51151 0.22387 0.50715 0.22022 0.51800 0.25549 0.51833 0.24478 0.51769 0.24949 0.51692 0.22250 0.51638 0.23241 0.51100 0.21015 0.47933 0.15631 -0.9606 -1.2812 5.0751 5.3218 -76.7221 -104.3275 -94.1321 3.4781 -1.4450 0.6614 15.0051 -12.6003 -2.4049 3.4781 -1.4450 0.6614 -89.1070 53.0868 105.1617 -41.7997 -1.4509 47.9623 -52.0295 3.6997 17.4649 -12.7942 -5839.3204 -290.2002 -933.2494 -174.4160 -49.7824 -359.1202 20.2964 -179.0632 35.3659 -1258.2997 -1184.0283 -211.5370 0.6625 -60.8210 -108.2659 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 0 220.2028999999999 AuxInfo=1/0/N:12,13,15,14,7,10,11,9,16,8,4,5,6,2,3,1/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:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s1;s6;s5;s8s9;s7;s10s12;s8;s14;s1s15;s7;s9;s11;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.661477 0.000000 5.331870 4.330027 0.000000 6.680004 2.460697 2.403752 0.000000 7.263414 1.410146 3.750052 1.428100 0.000000 5.270964 3.059832 1.280677 1.513478 2.638831 0.000000 7.746037 3.733469 2.744333 1.425264 2.431141 2.487249 0.000000 1.822652 4.849003 4.260292 5.112042 5.530398 3.842301 6.316380 0.000000 4.143807 2.858707 2.400953 2.604378 3.146537 1.480370 3.857511 2.508783 0.000000 8.681279 2.435991 4.874991 2.475735 1.418273 3.913729 2.800338 6.941184 4.562241 0.000000 2.824235 4.161164 2.817907 3.855796 4.521302 2.471726 4.958811 1.444584 1.376728 5.935019 0.000000 9.083441 4.240503 4.147272 2.483461 2.830680 3.813514 1.404932 7.579450 5.078973 2.441137 6.271686 0.000000 9.499985 3.730632 5.038922 2.867827 2.454906 4.375168 2.434323 7.849312 5.364344 1.407742 6.684983 1.415813 0.000000 2.649119 4.741693 5.324433 5.655125 5.728145 4.638372 6.992598 1.401742 3.165373 7.072197 2.590313 8.129534 8.162719 0.000000 2.640044 6.106081 6.601125 7.083100 7.146302 6.018434 8.408234 2.380988 4.561619 8.473291 3.791825 9.560085 9.587620 1.432770 0.000000 1.784536 7.066648 6.733898 7.656911 7.949782 6.405317 8.880185 2.564028 5.054249 9.332529 3.969368 10.133009 10.335088 2.362357 1.391988 0.000000 7.594689 4.598447 2.296839 2.144288 3.406541 2.587115 1.095111 6.359407 4.066032 3.894972 4.931692 2.184876 3.438717 7.224819 8.596460 8.900857 0.000000 4.609848 2.059526 3.356090 2.790208 2.794115 2.213366 4.194099 2.809531 1.090916 4.176237 2.165059 5.220990 5.211833 2.953603 4.383319 5.158203 4.648918 0.000000 2.919808 4.962392 2.420451 4.124341 5.064822 2.615167 4.974838 2.190181 2.108232 6.436034 1.099603 6.360084 6.989934 3.524981 4.551830 4.425818 4.705002 3.102083 0.000000 9.252004 2.655694 5.864852 3.465365 2.180245 4.812400 3.899141 7.459911 5.233308 1.098811 6.605406 3.437992 2.175081 7.393876 8.742260 9.722271 4.993694 4.650426 7.225040 0.000000 9.908772 5.334919 4.757667 3.469023 3.925064 4.660055 2.173335 8.487693 6.015023 3.435887 7.131040 1.094416 2.183947 9.120237 10.544917 11.050926 2.526851 6.247880 7.097125 4.346336 0.000000 10.582221 4.604728 6.103673 3.963180 3.444064 5.470233 3.432664 8.913972 6.441548 2.170250 7.771783 2.187388 1.095400 9.172102 10.588467 11.379103 4.356229 6.233630 8.085154 2.498214 2.527397 0.000000 3.706352 3.915269 5.376558 5.228380 5.053222 4.469697 6.629224 2.189772 3.015879 6.322129 2.938205 7.642347 7.508019 1.092691 2.229844 3.390640 7.020418 2.438280 4.006404 6.529087 8.680966 8.468276 0.000000 3.693286 6.528308 7.547039 7.801339 7.693679 6.861483 9.171974 3.408807 5.383214 8.951125 4.770873 10.249145 10.148510 2.232009 1.092520 2.186460 9.448460 5.028218 5.597025 9.096456 11.269050 11.104254 2.640516 0.000000 2.504473 8.143484 7.716367 8.731973 9.038285 7.454917 9.936807 3.625154 6.127734 10.419987 4.998790 11.203844 11.422262 3.416802 2.241276 1.088572 9.919841 6.246381 5.353242 10.799015 12.109508 12.467413 4.402249 2.668090 0.000000 7.446471 0.989744 5.299119 3.283193 1.982295 4.037236 4.413421 5.623957 3.811095 2.456717 5.071116 4.659856 3.860175 5.323127 6.608981 7.682568 5.368908 2.919524 5.919244 2.241043 5.736292 4.554161 4.379748 6.890293 8.738288 0.000000 1.3877862 0.1870881 0.1648654 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6263 LenP2D= 20548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.15D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1048.55078334344 -1048.55473465924 -0.003951315804 -1048.80058132564 -0.245846666392 -1048.83554111059 -0.034959784958 -1048.91163329646 -0.076092185862 -1048.91736877787 -0.005735481415 -1048.91809368418 -0.000724906313 -1048.91817955053 -0.000085866348 -1048.91820014902 -0.000020598490 -1048.91826269637 -0.000062547346 -1048.91826261576 0.000000080604 -1048.91826283873 -0.000000222964 -1048.91826293560 -0.000000096870 -1048.91826296741 -0.000000031811 -1048.91826296923 -0.000000001815 -1048.91826296934 -0.000000000112 -1048.91826296934 -0.000000000001 -1048.91826296935 -0.000000000014 -1048.91826297 18 1.045657622151e+03 -4.574284944835e+03 1.424425582763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77923774e-01 -5.04055894e-01 1.99670942e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017943914 0.017507717 -0.041530937 0.014917732 0.008946360 0.024507332 0.005263874 0.023176965 -0.076210272 -0.003477153 -0.002194533 -0.004665122 -0.005517943 -0.004069476 0.000629710 0.001031718 -0.018214420 0.064782912 0.001146852 -0.000068142 -0.010859840 -0.017214807 0.001101687 -0.009673435 -0.021449851 -0.008583979 0.007551641 0.002412099 0.000543006 -0.002252416 0.023152994 0.007040645 -0.009317157 -0.006960925 -0.002403666 -0.007862124 -0.012518592 -0.003275801 0.003294007 0.011974743 -0.008409783 0.026640362 -0.023290136 -0.010165662 0.019903914 0.014527389 0.001621660 0.000575119 0.001409674 0.000634515 0.001510883 0.002683954 0.000942214 -0.000572760 -0.004250332 -0.001090484 0.001772384 -0.001236806 0.000698482 0.008356647 -0.003218294 -0.001490264 -0.002802542 -0.002835172 -0.000651041 0.001199114 -0.006345936 -0.001599418 0.002873216 0.004412688 -0.001508800 0.005888702 0.007446890 0.001428047 -0.001503803 -0.000008574 0.000084169 -0.002235532 0.076210272 0.015530784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.93316747555 -1048.93350292124 -0.000335445686 -1048.93350338220 -0.000000460956 -1048.93350367984 -0.000000297647 -1048.93353632386 -0.000032644014 -1048.93353627524 0.000000048617 -1048.93353631701 -0.000000041769 -1048.93353651013 -0.000000193124 -1048.93353653840 -0.000000028269 -1048.93353653970 -0.000000001298 -1048.93353653976 -0.000000000064 -1048.93353653979 -0.000000000022 -1048.93353654 12 1.044661464301e+03 -4.534048998823e+03 1.404940321530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74107 1.22731 0.97826 1.00691 1.09534 0.85952 1.79127 1.80572 1.79830 0.21134 0.20976 0.21004 0.61515 0.79175 0.70863 0.33044 0.83604 0.52246 1.13230 0.85945 0.94558 0.90398 1.16150 1.31126 0.98462 0.42250 0.53201 0.21766 1.13253 0.85918 0.97310 0.86984 1.32862 0.98897 1.04753 0.46868 0.36965 0.22525 1.17433 0.81383 0.74838 0.49165 0.91085 0.80827 0.89180 -0.04719 0.24392 -0.17999 1.17448 0.81382 0.77206 0.37406 0.85795 0.80215 0.85489 -0.01147 0.19172 -0.05436 1.17459 0.81374 0.78559 0.38348 0.92497 0.69507 0.85684 0.02390 0.18456 0.04670 1.17442 0.81398 0.75695 0.56025 0.91637 0.72209 0.96078 0.01310 0.21281 0.18788 1.17443 0.81394 0.74492 0.65578 0.85385 0.82845 0.89362 -0.07252 0.28486 -0.06630 1.17437 0.81390 0.75509 0.55310 0.89992 0.76531 0.95441 -0.00610 0.24949 0.15250 1.17432 0.81411 0.74497 0.53393 0.89711 0.81241 0.92701 0.04222 0.27705 0.18038 1.17442 0.81394 0.75776 0.54234 0.91446 0.71883 0.96379 -0.10565 0.19889 0.15437 1.17438 0.81416 0.75056 0.53779 0.92839 0.77253 0.91748 0.08017 0.24572 0.03764 1.17445 0.81412 0.75989 0.52122 0.93654 0.74051 0.91649 0.12481 0.23239 -0.01733 1.17437 0.81408 0.75206 0.54332 0.92356 0.78346 0.90716 0.10928 0.22576 0.05995 1.17441 0.81419 0.75866 0.45947 0.89450 0.78379 0.93140 -0.01008 0.23573 0.09269 1.17444 0.81416 0.75884 0.64258 0.94816 0.81127 0.83095 0.19468 0.30320 0.04015 0.50752 0.20452 0.50943 0.19505 0.50675 0.21492 0.51294 0.27394 0.51509 0.25024 0.51525 0.25253 0.51137 0.23138 0.51094 0.24119 0.50677 0.22381 0.48114 0.15474 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 S O O C C C C C C C C C C C C C H H H H H H H H H H 0.260691 -0.470852 -0.263355 0.144149 0.224705 0.110574 -0.318633 -0.111037 -0.311988 -0.403519 -0.133150 -0.258813 -0.203069 -0.293012 -0.134738 -0.518435 0.287957 0.295525 0.278332 0.213115 0.234676 0.232223 0.257246 0.247863 0.269420 0.364125 0.00000 -3.41974588e-01 -1.81520853e-01 2.07799743e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8692 -0.4614 5.2817 5.3726 -71.9815 -106.0784 -94.0106 3.8182 -0.6518 -2.4606 18.7087 -15.3882 -3.3205 3.8182 -0.6518 -2.4606 -94.2445 74.4225 116.5551 -43.6476 16.0237 48.8858 -52.7349 15.9156 20.4696 3.4181 -6012.8788 -234.7693 -990.3705 -170.6577 -1.5856 -355.3662 -0.8427 -138.1138 -21.0703 -1356.6430 -1224.9693 -218.6983 -11.3413 -64.3481 -89.3630 0 -1048.9335365 7.862E-9 4.37E-5 13.9094373,-11.4407547,-2.4686826,2.8387468,-0.4846135,-1.8293669 C01 [X(C13H10O2S1)] -0.3419746 -0.1815209 2.0779974 @ -0.000030763 -0.000039578 0.000125433 -0.000053264 0.000020920 -0.000083280 -0.000015702 -0.000014048 0.000171666 0.000066861 -0.000017477 -0.000083284 -0.000042237 -0.000010752 0.000000831 -0.000048901 0.000010954 -0.000077236 0.000003661 0.000013082 0.000039379 0.000009639 -0.000014500 0.000049454 0.000054744 0.000003680 -0.000059739 0.000051256 0.000009927 0.000097679 0.000017172 -0.000016979 0.000036665 -0.000006547 -0.000001163 0.000076023 0.000022551 0.000002827 -0.000086876 -0.000016831 0.000021251 -0.000076914 0.000069207 0.000009943 -0.000077346 -0.000053361 -0.000009348 0.000044587 -0.000009124 -0.000001890 -0.000001353 -0.000003005 -0.000012453 0.000005198 -0.000008672 0.000017869 -0.000002119 -0.000006550 0.000017686 -0.000050681 0.000012940 -0.000005810 0.000002380 0.000003718 0.000012046 -0.000004677 0.000014821 0.000012807 -0.000013061 -0.000012614 0.000005223 -0.000019130 -0.000032481 -0.000012314 -0.000019897 0.000013480 -0.000001903 0.000006298 220.2028999999999 AuxInfo=1/0/N:12,13,15,14,7,10,11,9,16,8,4,5,6,2,3,1/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:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s1;s6;s5;s8s9;s7;s10s12;s8;s14;s1s15;s7;s9;s11;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000240056 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.2028999999999 0 1 AuxInfo=1/0/N:12,13,15,14,7,10,11,9,16,8,4,5,6,2,3,1/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:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s1;s6;s5;s8s9;s7;s10s12;s8;s14;s1s15;s7;s9;s11;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6694.inp" -scrdir="/scratch/" chk=000240056-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 000240056 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 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| 0.000202 0.000054 0.043508 0.010761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1035.5136664115 188 436 188 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 26 26 26 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 0 220.2028999999999 AuxInfo=1/0/N:12,13,15,14,7,10,11,9,16,8,4,5,6,2,3,1/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:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s1;s6;s5;s8s9;s7;s10s12;s8;s14;s1s15;s7;s9;s11;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.661477 0.000000 5.331870 4.330027 0.000000 6.680004 2.460698 2.403752 0.000000 7.263414 1.410146 3.750052 1.428100 0.000000 5.270963 3.059833 1.280676 1.513478 2.638831 0.000000 7.746037 3.733470 2.744332 1.425264 2.431141 2.487250 0.000000 1.822652 4.849004 4.260291 5.112042 5.530399 3.842300 6.316380 0.000000 4.143807 2.858707 2.400952 2.604378 3.146537 1.480370 3.857511 2.508783 0.000000 8.681279 2.435991 4.874991 2.475735 1.418273 3.913729 2.800339 6.941184 4.562241 0.000000 2.824235 4.161164 2.817907 3.855795 4.521302 2.471725 4.958810 1.444584 1.376727 5.935019 0.000000 9.083441 4.240503 4.147272 2.483461 2.830680 3.813514 1.404932 7.579450 5.078973 2.441136 6.271685 0.000000 9.499985 3.730632 5.038922 2.867827 2.454906 4.375168 2.434324 7.849312 5.364344 1.407742 6.684983 1.415812 0.000000 2.649119 4.741694 5.324433 5.655126 5.728146 4.638372 6.992598 1.401742 3.165373 7.072197 2.590313 8.129534 8.162719 0.000000 2.640044 6.106081 6.601125 7.083101 7.146303 6.018433 8.408235 2.380988 4.561619 8.473291 3.791825 9.560084 9.587620 1.432769 0.000000 1.784537 7.066649 6.733898 7.656912 7.949783 6.405317 8.880186 2.564028 5.054250 9.332530 3.969368 10.133010 10.335088 2.362357 1.391988 0.000000 7.594689 4.598447 2.296839 2.144288 3.406540 2.587116 1.095110 6.359407 4.066032 3.894972 4.931692 2.184877 3.438717 7.224819 8.596460 8.900858 0.000000 4.609848 2.059527 3.356090 2.790209 2.794116 2.213366 4.194100 2.809531 1.090916 4.176237 2.165058 5.220990 5.211833 2.953602 4.383319 5.158203 4.648919 0.000000 2.919808 4.962392 2.420451 4.124341 5.064822 2.615166 4.974838 2.190181 2.108232 6.436034 1.099604 6.360084 6.989934 3.524982 4.551830 4.425818 4.705002 3.102083 0.000000 9.252004 2.655693 5.864851 3.465365 2.180245 4.812400 3.899141 7.459910 5.233308 1.098810 6.605405 3.437991 2.175081 7.393876 8.742260 9.722271 4.993694 4.650426 7.225040 0.000000 9.908772 5.334919 4.757667 3.469022 3.925063 4.660056 2.173335 8.487693 6.015023 3.435887 7.131040 1.094416 2.183947 9.120237 10.544917 11.050926 2.526851 6.247880 7.097126 4.346336 0.000000 10.582220 4.604728 6.103673 3.963180 3.444064 5.470233 3.432664 8.913972 6.441548 2.170250 7.771782 2.187387 1.095399 9.172102 10.588467 11.379103 4.356229 6.233630 8.085154 2.498214 2.527397 0.000000 3.706352 3.915269 5.376558 5.228380 5.053222 4.469696 6.629224 2.189773 3.015879 6.322128 2.938205 7.642347 7.508019 1.092691 2.229845 3.390640 7.020418 2.438279 4.006404 6.529086 8.680966 8.468276 0.000000 3.693287 6.528308 7.547039 7.801339 7.693679 6.861482 9.171975 3.408808 5.383214 8.951125 4.770873 10.249145 10.148510 2.232009 1.092521 2.186460 9.448460 5.028218 5.597026 9.096455 11.269050 11.104253 2.640516 0.000000 2.504473 8.143484 7.716367 8.731973 9.038285 7.454916 9.936807 3.625154 6.127734 10.419987 4.998791 11.203844 11.422262 3.416802 2.241276 1.088572 9.919841 6.246381 5.353243 10.799015 12.109509 12.467413 4.402249 2.668090 0.000000 7.446470 0.989744 5.299119 3.283194 1.982296 4.037236 4.413422 5.623957 3.811095 2.456718 5.071115 4.659856 3.860175 5.323127 6.608981 7.682567 5.368909 2.919524 5.919244 2.241043 5.736293 4.554162 4.379747 6.890293 8.738288 0.000000 C13H10O2S 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 0 220.2028999999999 AuxInfo=1/0/N:12,13,15,14,7,10,11,9,16,8,4,5,6,2,3,1/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:26SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s1;s6;s5;s8s9;s7;s10s12;s8;s14;s1s15;s7;s9;s11;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3877861 0.1870881 0.1648654 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= 7260 NPrTT= 36950 LenC2= 6263 LenP2D= 20548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.15D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1048.56987105857 -1047.88693211421 0.682938944357 -1048.10310431231 -0.216172198102 -1048.62678664665 -0.523682334336 -1048.90179815911 -0.275011512458 -1048.92069675261 -0.018898593505 -1048.93162055917 -0.010923806553 -1048.93314488302 -0.001524323856 -1048.93346534740 -0.000320464376 -1048.93348290126 -0.000017553866 -1048.93348633060 -0.000003429338 -1048.93354805662 -0.000061726013 -1048.93354639282 0.000001663797 -1048.93354839063 -0.000001997814 -1048.93354834241 0.000000048220 -1048.93354841105 -0.000000068635 -1048.93354841807 -0.000000007022 -1048.93354841839 -0.000000000318 -1048.93354841842 -0.000000000031 -1048.93354841844 -0.000000000023 -1048.93354842 20 1.044661286180e+03 -4.534048422870e+03 1.404939921861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207724. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 1.41D+03 3.16D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 2.99D+02 5.57D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 1.28D+00 1.04D-01. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 1.46D-03 4.68D-03. 69 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 4.59D-07 8.41D-05. 16 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 2.69D-11 5.34D-07. 2 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 3.09D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.393 14.432 173.438 -0.133 0.152 61.390 695.170 58.462 430.265 -0.503 0.568 89.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1238.100S Fri Feb 2 08:06:40 2018 -88.12586 -18.81191 -18.73468 -9.98820 -9.97846 -9.94936 -9.94163 -9.92525 -9.92427 -9.92383 -9.92381 -9.92280 -9.92177 -9.91086 -9.91052 -9.90086 -7.72747 -5.74919 -5.74447 -5.73937 -0.98923 -0.92814 -0.81659 -0.78626 -0.72916 -0.70089 -0.68297 -0.68256 -0.65993 -0.59935 -0.57642 -0.55793 -0.52037 -0.51067 -0.49790 -0.47860 -0.45988 -0.44490 -0.42757 -0.41414 -0.39240 -0.38357 -0.37870 -0.37420 -0.36432 -0.35332 -0.35292 -0.34473 -0.33557 -0.32555 -0.31957 -0.31413 -0.30310 -0.29683 -0.26982 -0.23739 -0.23424 -0.21297 -0.19843 -0.19536 -0.11350 -0.06328 -0.03974 -0.02325 -0.01001 0.01434 0.01716 0.04584 0.05933 0.07904 0.10322 0.11273 0.11415 0.12718 0.13186 0.13293 0.15112 0.15886 0.16623 0.17909 0.19366 0.20421 0.21467 0.23155 0.23949 0.24497 0.25487 0.25747 0.26461 0.27074 0.27370 0.28462 0.29019 0.30263 0.30612 0.31216 0.31885 0.32289 0.33418 0.34440 0.34641 0.35373 0.35390 0.36595 0.37521 0.37560 0.37905 0.39327 0.39444 0.40240 0.41050 0.41227 0.42108 0.43780 0.44094 0.44531 0.45892 0.46665 0.48069 0.49667 0.51085 0.51458 0.51884 0.54446 0.55779 0.56456 0.57628 0.60115 0.60739 0.61562 0.62954 0.64472 0.65504 0.68119 0.70341 0.70672 0.71235 0.72656 0.78624 0.80504 0.82626 0.83195 0.86450 0.86670 0.88789 0.90492 0.92094 0.94480 0.96655 0.98444 0.99557 1.00596 1.06191 1.09838 1.11638 1.12880 1.13719 1.14494 1.16210 1.21060 1.22461 1.29013 1.34250 1.39759 1.44654 1.49849 1.68840 1.72817 5.07938 5.10635 5.22329 7.42759 22.25465 22.40858 22.45301 22.50455 22.55741 22.56344 22.58678 22.64768 22.65804 22.69825 22.70987 22.76364 22.76721 41.50583 41.56421 191.68792 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 S O O C C C C C C C C C C C C C H H H H H H H H H H 0.260760 -0.470874 -0.263336 0.144009 0.224787 0.110501 -0.318644 -0.111043 -0.311928 -0.403463 -0.133179 -0.258795 -0.203082 -0.293037 -0.134672 -0.518530 0.287956 0.295525 0.278315 0.213125 0.234678 0.232245 0.257255 0.247846 0.269456 0.364128 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 O O C C C C C C C C C C C C C 0.260760 -0.106746 -0.263336 0.144009 0.224787 0.110501 -0.030688 -0.111043 -0.016403 -0.190338 0.145136 -0.024117 0.029162 -0.035782 0.113173 -0.249074 0.00000 -2.59815793e-01 2.09777382e+00 6.92681883e-04 3.52393298e+02 1.44323074e+01 1.73438464e+02 -1.33238568e-01 1.52485469e-01 6.13899391e+01 -2.5664 -0.0022 -0.0010 0.0014 4.3201 9.8757 14.3521 29.4311 54.3666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3194 29.3828 54.3606 93.9270 113.2839 158.4327 174.6450 205.7753 250.4143 288.9984 294.1059 364.4370 379.3973 417.7903 432.9998 476.6158 524.4196 533.1095 537.2121 564.3393 568.9697 630.0192 669.7460 679.7971 703.6313 712.6177 752.4695 766.6957 805.0312 823.5481 831.4507 855.3009 874.8095 908.1208 915.9494 961.0186 1004.7724 1008.8656 1012.7523 1039.9082 1056.3961 1077.4074 1086.0871 1141.3930 1157.2539 1173.2271 1201.2519 1233.3342 1245.7313 1286.7845 1300.5504 1335.1798 1354.9019 1390.2102 1427.2394 1450.8059 1480.7667 1503.7228 1530.4362 1590.2672 1607.6862 1617.0004 3104.2201 3105.4704 3140.5137 3153.2235 3170.2360 3170.5547 3187.9212 3191.1965 3238.0805 3569.1723 5.5414 7.0977 5.8262 6.0476 4.0057 3.4054 7.6512 7.0434 3.9260 3.4660 7.4277 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