Gaussian 09 GINC-KIMIK2031 CBGUSER 000209654 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.21239999999983 0 1 AuxInfo=1/0/N:15,19,16,17,13,14,6,12,8,7,10,9,18,11,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:31SOO1OO1CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s9;s1s2s7;s1s10;s8;s8;s12;s13;s14;s4s5s10;s16s17;s6;s6;s13;s14;s15;s15;s15;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1097.inp" -scrdir="/scratch/" chk=000209654.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 000209654 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 6 6 6 7 7 8 8 9 10 10 12 13 13 14 14 15 15 15 16 16 17 17 19 11 12 11 30 9 18 31 18 7 8 20 21 9 11 13 14 10 12 18 15 16 22 17 23 24 25 26 19 27 19 28 29 1.7631 1.7567 1.3541 0.9941 1.2129 1.3706 0.998 1.2089 1.5057 1.5081 1.1164 1.1117 1.4829 1.346 1.402 1.4034 1.4972 1.3441 1.487 1.4766 1.3981 1.0881 1.3963 1.0924 1.1056 1.1017 1.1114 1.3981 1.0882 1.3994 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 11 18 7 7 7 8 8 20 6 6 9 6 6 13 3 3 7 9 9 12 1 1 2 1 1 10 8 8 16 8 8 17 12 12 12 24 24 25 13 13 19 14 14 19 4 4 5 16 16 17 1 2 4 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 30 31 8 20 21 20 21 21 9 11 11 13 14 14 7 10 10 12 18 18 2 7 7 10 15 15 16 22 22 17 23 23 24 25 26 25 26 26 19 27 27 19 28 28 5 10 10 17 29 29 103.6896 113.8487 112.3809 110.6577 109.2635 110.219 110.1177 110.9057 105.5467 115.6724 121.2129 123.1147 120.3014 119.8698 119.8288 121.7234 120.2903 117.9832 125.9871 114.8669 119.1066 114.5196 124.5582 120.8922 121.7921 111.6424 126.5654 119.9328 120.0347 120.0322 119.9652 119.7046 120.3288 111.4385 114.6103 111.4573 106.7002 106.326 105.7819 120.2187 119.8219 119.9594 120.2024 119.8135 119.9841 120.4641 110.5274 128.9263 119.8502 120.1061 120.0437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 12 12 11 11 30 30 31 31 8 8 20 20 21 21 7 7 20 20 21 21 6 6 11 11 6 6 9 9 6 6 14 14 6 6 13 13 3 3 7 7 9 9 18 18 9 9 12 12 1 1 1 10 10 10 8 8 22 22 8 8 23 23 13 13 27 27 14 14 28 28 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 11 11 12 12 11 11 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 18 18 18 18 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 2 7 10 15 1 7 5 10 9 11 9 11 9 11 13 14 13 14 13 14 3 10 3 10 1 2 1 2 16 22 16 22 17 23 17 23 12 18 12 18 1 15 1 15 4 5 4 5 24 25 26 24 25 26 19 27 19 27 19 28 19 28 17 29 17 29 16 29 16 29 171.5228 -10.4608 8.8609 -171.0071 -8.0921 173.8116 -7.0049 176.008 84.8276 -95.2292 -36.5817 143.3616 -152.1304 27.8128 98.2374 -81.7486 -140.8589 39.155 -24.4055 155.6085 16.1703 -164.4695 -163.7717 15.5884 179.0408 -3.0624 -1.0203 176.8765 179.5245 -0.6747 -0.4895 179.3113 -179.5901 0.8398 0.4238 -179.1463 161.8834 -15.798 -17.4863 164.8323 3.9671 -176.1856 -178.4406 1.4066 -64.3027 119.0358 117.8445 -58.817 97.018 -24.2763 -144.3733 -82.8424 155.8634 35.7664 0.2032 -179.7923 -179.5976 0.4069 -0.071 179.9699 179.4963 -0.4628 0.15 -179.8972 -179.8545 0.0983 -0.2162 179.831 179.7427 -0.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 9063 LenP2D= 29260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.32D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00145 0.00558 0.00766 0.00976 0.01352 0.01494 0.01537 0.01771 0.01941 0.01965 0.02064 0.02083 0.02091 0.02096 0.02107 0.02111 0.02114 0.02116 0.02125 0.02254 0.02360 0.04456 0.05354 0.05412 0.06424 0.07413 0.07547 0.09904 0.13221 0.14790 0.15736 0.15908 0.15999 0.16000 0.16000 0.16007 0.16019 0.16044 0.16740 0.20860 0.21535 0.22002 0.22004 0.22222 0.23493 0.23782 0.24662 0.25014 0.25042 0.25179 0.25308 0.25695 0.26450 0.27048 0.27836 0.29276 0.31683 0.31859 0.31999 0.32406 0.32498 0.33107 0.33467 0.33774 0.34049 0.34551 0.34978 0.35020 0.35052 0.35093 0.35197 0.36000 0.41650 0.41715 0.43717 0.45477 0.45861 0.45978 0.47497 0.48223 0.49196 0.52844 0.53924 0.59421 0.83304 0.93082 RFO step: Lambda=-7.30254559D-09. 1 2 0.00060218 0.00000017 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.44454 3.43458 2.63165 1.87158 2.41982 2.63115 1.88280 2.36279 2.88739 2.89335 2.08647 2.08405 2.79013 2.59253 2.67960 2.68320 2.81772 2.58959 2.85233 2.85537 2.67200 2.07204 2.66972 2.07123 2.09024 2.08760 2.07999 2.67200 2.07178 2.67381 2.07142 2.07128 1.78258 1.98239 1.91017 1.96207 1.85875 1.90980 1.91412 1.91678 1.90073 2.04324 2.09352 2.14643 2.10631 2.10197 2.07490 2.10510 2.07608 2.10198 2.21860 1.99047 2.07351 1.99766 2.18982 2.09526 2.12221 1.95067 2.21010 2.10611 2.08132 2.09575 2.10254 2.07821 2.10243 1.93257 1.94110 1.92925 1.87994 1.89744 1.88179 2.09650 2.09243 2.09425 2.09987 2.08959 2.09372 2.14490 1.93420 2.20375 2.08645 2.09804 2.09868 3.11422 -0.05963 0.03548 -3.08509 -0.12276 3.04918 -0.13499 3.03295 1.60666 -1.53725 -0.49001 2.64927 -2.54186 0.59741 1.78797 -1.34855 -2.43090 0.71576 -0.34273 2.80393 0.08156 -3.06857 -3.05764 0.07542 -3.12974 -0.02207 0.00939 3.11707 -3.13593 0.00334 0.00066 3.13994 3.13478 -0.00856 -0.00183 3.13802 3.02957 -0.07406 -0.10363 3.07593 0.03884 -3.12708 3.14087 -0.02505 -1.22169 1.94735 1.95445 -1.15970 1.30390 -0.78572 -2.87547 -1.81538 2.37818 0.28843 0.00130 -3.13574 -3.13796 0.00820 0.00104 3.13803 -3.13878 -0.00179 -0.00209 -3.13890 3.13494 -0.00188 0.00093 3.13774 -3.13604 0.00077 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 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0.00040 0.00040 -0.00026 -0.00023 -0.00026 -0.00023 -0.00008 0.00001 -0.00008 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 0.00040 0.00031 0.00037 0.00029 -0.00016 -0.00044 -0.00008 -0.00036 -0.00074 -0.00085 -0.00081 -0.00093 -0.00115 -0.00113 -0.00103 -0.00090 -0.00087 -0.00078 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 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0.00001 3.44454 3.43456 2.63167 1.87158 2.41981 2.63108 1.88279 2.36282 2.88740 2.89335 2.08647 2.08406 2.79012 2.59252 2.67959 2.68321 2.81774 2.58956 2.85234 2.85537 2.67201 2.07204 2.66971 2.07124 2.09024 2.08760 2.07997 2.67199 2.07178 2.67382 2.07142 2.07128 1.78257 1.98238 1.91020 1.96204 1.85875 1.90980 1.91413 1.91680 1.90074 2.04325 2.09351 2.14642 2.10634 2.10194 2.07490 2.10512 2.07605 2.10199 2.21860 1.99033 2.07366 1.99765 2.18984 2.09525 2.12223 1.95062 2.21012 2.10611 2.08133 2.09574 2.10254 2.07822 2.10242 1.93253 1.94108 1.92926 1.87994 1.89754 1.88174 2.09650 2.09242 2.09425 2.09986 2.08960 2.09371 2.14493 1.93422 2.20370 2.08645 2.09805 2.09867 3.11438 -0.05937 0.03537 -3.08493 -0.12193 3.04992 -0.13500 3.03289 1.60702 -1.53690 -0.48964 2.64963 -2.54151 0.59776 1.78820 -1.34830 -2.43068 0.71600 -0.34249 2.80419 0.08131 -3.06883 -3.05788 0.07516 -3.12983 -0.02205 0.00930 3.11707 -3.13592 0.00335 0.00066 3.13992 3.13476 -0.00860 -0.00184 3.13799 3.02998 -0.07375 -0.10320 3.07625 0.03863 -3.12760 3.14077 -0.02547 -1.22240 1.94658 1.95364 -1.16056 1.30286 -0.78672 -2.87641 -1.81613 2.37747 0.28778 0.00131 -3.13574 -3.13793 0.00820 0.00105 3.13803 -3.13875 -0.00177 -0.00210 -3.13892 3.13494 -0.00187 0.00093 3.13775 -3.13604 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003265 0.000602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.129078e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 6 6 6 7 7 8 8 9 10 10 12 13 13 14 14 15 15 15 16 16 17 17 19 11 12 11 30 9 18 31 18 7 8 20 21 9 11 13 14 10 12 18 15 16 22 17 23 24 25 26 19 27 19 28 29 1.8228 1.8175 1.3926 0.9904 1.2805 1.3923 0.9963 1.2503 1.5279 1.5311 1.1041 1.1028 1.4765 1.3719 1.418 1.4199 1.4911 1.3704 1.5094 1.511 1.414 1.0965 1.4128 1.0961 1.1061 1.1047 1.1007 1.414 1.0963 1.4149 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 11 18 7 7 7 8 8 20 6 6 9 6 6 13 3 3 7 9 9 12 1 1 2 1 1 10 8 8 16 8 8 17 12 12 12 24 24 25 13 13 19 14 14 19 4 4 5 16 16 17 1 2 4 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 30 31 8 20 21 20 21 21 9 11 11 13 14 14 7 10 10 12 18 18 2 7 7 10 15 15 16 22 22 17 23 23 24 25 26 25 26 26 19 27 27 19 28 28 5 10 10 17 29 29 102.1343 113.5827 109.4449 112.4184 106.4985 109.4233 109.671 109.8236 108.9037 117.0691 119.9497 122.9811 120.6825 120.4339 118.8829 120.6131 118.9505 120.4346 127.1163 114.0457 118.8036 114.4573 125.4675 120.0497 121.5935 111.7649 126.6292 120.6713 119.2511 120.0775 120.4668 119.0728 120.4603 110.7283 111.2168 110.5379 107.7124 108.7153 107.8185 120.1204 119.8876 119.9915 120.3135 119.7247 119.9613 122.8939 110.8213 126.2654 119.5449 120.2091 120.2455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 11 11 30 30 31 31 8 8 20 20 21 21 7 7 20 20 21 21 6 6 11 11 6 6 9 9 6 6 14 14 6 6 13 13 3 3 7 7 9 9 18 18 9 9 12 12 1 1 1 10 10 10 8 8 22 22 8 8 23 23 13 13 27 27 14 14 28 1 1 1 1 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 11 11 12 12 11 11 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 18 18 18 18 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 2 7 10 15 1 7 5 10 9 11 9 11 9 11 13 14 13 14 13 14 3 10 3 10 1 2 1 2 16 22 16 22 17 23 17 23 12 18 12 18 1 15 1 15 4 5 4 5 24 25 26 24 25 26 19 27 19 27 19 28 19 28 17 29 17 29 16 29 16 178.4314 -3.4165 2.0329 -176.7628 -7.0338 174.7049 -7.7346 173.7755 92.0548 -88.0779 -28.0752 151.7921 -145.638 34.2293 102.4432 -77.2661 -139.2804 41.0102 -19.6372 160.6535 4.6732 -175.8158 -175.1897 4.3213 -179.321 -1.2644 0.5381 178.5947 -179.6758 0.1913 0.038 179.9051 179.6097 -0.4903 -0.1048 179.7952 173.5814 -4.2434 -5.9376 176.2376 2.2254 -179.1684 179.9584 -1.4353 -69.9979 111.5748 111.9815 -66.4459 74.708 -45.0185 -164.7523 -104.0137 136.2598 16.526 0.0744 -179.6645 -179.7916 0.4696 0.0598 179.7958 -179.8388 -0.1028 -0.1198 -179.846 179.6187 -0.1074 0.0533 179.7793 -179.682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21239999999983 AuxInfo=1/0/N:15,19,16,17,13,14,6,12,8,7,10,9,18,11,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:31SOO1OO1CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s9;s1s2s7;s1s10;s8;s8;s12;s13;s14;s4s5s10;s16s17;s6;s6;s13;s14;s15;s15;s15;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.631277 0.000000 4.351198 4.693144 0.000000 4.877652 6.209567 3.002291 0.000000 4.793089 6.697774 3.608030 2.240601 0.000000 4.156904 2.825064 2.811811 5.095951 6.022335 0.000000 2.759085 2.348803 2.358379 4.215407 4.862820 1.505677 0.000000 4.901596 3.564464 3.467312 5.101967 6.525155 1.508122 2.478640 0.000000 3.163333 3.729034 1.212946 2.954054 3.498918 2.529981 1.482939 3.258978 0.000000 2.716731 4.297442 2.354758 2.349314 2.435507 3.885878 2.554284 4.455335 1.497225 0.000000 1.763093 1.354091 3.567393 4.933604 5.345447 2.485825 1.346013 3.330804 2.488336 2.945964 0.000000 1.756702 4.012780 3.584445 3.362606 3.087459 4.502946 3.013020 5.119324 2.532467 1.344121 2.767760 0.000000 5.338512 3.583779 4.808379 6.153160 7.641988 2.524619 3.388672 1.402011 4.419737 5.444686 3.793097 5.863798 0.000000 5.648476 4.801627 3.283998 4.501418 6.216051 2.520370 3.236028 1.403432 3.417186 4.529299 4.295352 5.440811 2.427487 0.000000 2.679468 5.229677 4.857306 3.890847 3.160472 5.972770 4.484517 6.509024 3.920870 2.520238 4.105216 1.476561 7.178810 6.743723 0.000000 6.392295 4.828437 5.738521 6.628936 8.383306 3.808023 4.595652 2.424107 5.428916 6.332420 5.002134 6.780003 1.398055 2.797724 7.990649 0.000000 6.650826 5.786371 4.540371 5.135801 7.109724 3.804105 4.483011 2.424247 4.649932 5.565419 5.390288 6.416803 2.798263 1.396335 7.601329 2.420864 0.000000 4.093126 5.764000 2.770260 1.370644 1.208906 4.993707 3.858593 5.380340 2.515026 1.487018 4.416709 2.441801 6.465263 5.084082 2.949440 7.180020 5.968556 0.000000 6.983129 5.801120 5.631739 6.184391 8.149395 4.309400 5.045369 2.801302 5.527569 6.388095 5.690579 7.029077 2.424186 2.423650 8.186792 1.398079 1.399407 6.965286 0.000000 4.857737 3.778428 2.440890 5.150800 5.958015 1.116441 2.150040 2.163125 2.639580 4.128409 3.316001 4.959587 3.360068 2.704646 6.424105 4.523622 4.060932 5.033475 4.804995 0.000000 4.389811 2.456118 3.788917 6.135922 6.911141 1.111717 2.158704 2.169533 3.428206 4.697147 2.642708 5.101243 2.660414 3.411952 6.553074 4.040128 4.567843 5.925580 4.820085 1.774169 0.000000 5.153657 3.004446 5.321501 6.819850 8.101257 2.731407 3.514074 2.162538 4.788787 5.771979 3.589825 5.993065 1.088058 3.414305 7.297873 2.158952 3.886299 6.955838 3.409619 3.676344 2.441060 0.000000 5.704563 5.208638 2.519905 3.898138 5.516768 2.719662 3.241746 2.163841 2.986682 4.126675 4.478332 5.229543 3.415847 1.092358 6.512324 3.890042 2.164123 4.469190 3.415402 2.534109 3.747070 4.314835 0.000000 3.244936 5.647048 5.351534 3.849929 3.565330 6.382300 4.953853 6.678199 4.419916 3.022863 4.581692 2.143834 7.239046 6.814189 1.105626 7.880910 7.491774 3.252365 8.001189 6.917208 7.015779 7.422707 6.664411 0.000000 2.713107 5.338858 5.681288 4.985069 4.095988 6.526305 5.024207 7.166219 4.683113 3.410102 4.389803 2.179220 7.730689 7.560570 1.101742 8.603419 8.449354 3.989659 8.937804 7.032909 6.955620 7.706312 7.393786 1.770968 0.000000 3.589943 6.093893 4.942967 3.772995 2.472196 6.517793 5.059550 7.108634 4.217668 2.761575 4.887773 2.148476 7.922633 7.199192 1.111367 8.736527 8.086145 2.690843 8.814378 6.804798 7.171234 8.118010 6.809350 1.774361 1.764938 0.000000 6.969251 5.257602 6.765533 7.574799 9.317220 4.679758 5.430439 3.409531 6.373554 7.207124 5.639560 7.520548 2.156820 3.885916 8.672915 1.088192 3.407329 8.110195 2.158309 5.459629 4.730101 2.483788 4.978229 8.510442 9.208576 9.490961 0.000000 7.386565 6.762530 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2.452697 8.687514 1.413959 1.414919 7.631583 0.000000 4.934606 3.827144 2.378709 5.231301 5.752167 1.104115 2.124118 2.168278 2.590419 4.069631 3.336838 4.958495 3.374541 2.744750 6.447531 4.563120 4.117029 4.947705 4.863567 0.000000 4.458911 2.492942 3.793232 6.340462 6.759761 1.102834 2.161383 2.169275 3.413966 4.690510 2.665462 5.137423 2.662736 3.443703 6.627581 4.065429 4.612944 5.920396 4.865764 1.795634 0.000000 5.345646 2.941365 5.437631 7.465893 8.408437 2.758657 3.641556 2.175406 4.964527 6.082900 3.685305 6.327820 1.096477 3.436156 7.727190 2.180726 3.917703 7.362278 3.444145 3.675582 2.421176 0.000000 5.747412 5.118668 2.599667 4.341405 5.839900 2.752004 3.248808 2.174824 3.110213 4.311355 4.439716 5.371256 3.434221 1.096050 6.703039 3.921263 2.183381 4.782859 3.447988 2.576418 3.781166 4.337132 0.000000 3.104221 5.688409 5.541079 4.106022 4.040295 6.550368 5.054542 7.037019 4.542320 3.198351 4.598289 2.165564 7.724377 7.193603 1.106105 8.479147 7.996048 3.587265 8.606578 6.998188 7.108426 7.889925 6.944624 0.000000 2.851827 5.536141 5.700628 4.898908 3.988369 6.598673 5.079344 7.428332 4.661741 3.369049 4.504979 2.170635 8.145448 7.818744 1.104709 9.122793 8.829864 3.901300 9.439022 6.977000 6.967934 8.128628 7.538716 1.785319 0.000000 3.725460 6.254069 4.975070 3.474410 2.534284 6.584835 5.108876 7.316120 4.216536 2.732807 4.985292 2.159064 8.252216 7.394192 1.100685 9.144422 8.375714 2.574473 9.203307 6.762996 7.195554 8.458278 6.908677 1.793396 1.782147 0.000000 7.140206 5.113565 6.939250 8.492842 9.936311 4.740729 5.571241 3.451265 6.627966 7.661428 5.698693 7.959845 2.178571 3.921554 9.249425 1.096341 3.439243 8.762650 2.179685 5.499792 4.754420 2.509805 5.017572 9.168450 9.804300 9.959223 0.000000 7.441869 6.610600 5.027484 5.923924 7.873851 4.736178 5.319661 3.449048 5.375087 6.339502 6.210988 7.216204 3.917365 2.175571 8.405301 3.438709 1.096150 6.732830 2.180065 4.833961 5.573125 5.013837 2.511907 8.360542 9.314946 8.673581 4.346868 0.000000 8.027093 6.613887 6.787748 7.862485 9.717491 5.474003 6.214890 3.942921 6.790631 7.767709 6.710859 8.331608 3.444665 3.446217 9.541910 2.181800 2.183055 8.508018 1.096075 5.938708 5.941351 4.350930 4.354866 9.374766 10.320379 10.052741 2.513488 2.514453 0.000000 2.656472 0.990395 5.617892 6.958155 7.198539 3.819995 3.241965 4.349402 4.506862 4.860601 2.005949 4.334850 4.188476 5.531301 5.411344 5.264229 6.382734 6.368545 6.273874 4.810509 3.454147 3.578103 5.997244 5.612650 5.415144 6.371049 5.557352 7.351937 7.181459 0.000000 5.892359 7.388140 3.608457 0.996333 2.409326 6.182876 5.276571 6.476595 3.876685 3.258594 6.039719 4.222370 7.718600 5.827966 4.508544 8.317004 6.597479 1.963398 7.821818 5.941747 7.183823 8.370744 4.961927 4.758841 5.516620 3.916387 9.336466 6.446575 8.539592 7.936614 0.000000 0.5396450 0.2283011 0.1824201 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8962 LenP2D= 28754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.02D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1237.98007238971 -1237.11032888934 0.869743500361 -1238.00137363547 -0.891044746129 -1238.39833331175 -0.396959676280 -1238.44322684788 -0.044893536126 -1238.46850443694 -0.025277589061 -1238.47315265610 -0.004648219161 -1238.47377958542 -0.000626929318 -1238.47386623254 -0.000086647115 -1238.47387695290 -0.000010720361 -1238.47389153814 -0.000014585243 -1238.47388820951 0.000003328634 -1238.47389233298 -0.000004123472 -1238.47389230124 0.000000031733 -1238.47389237572 -0.000000074477 -1238.47389238385 -0.000000008132 -1238.47389238426 -0.000000000407 -1238.47389238431 -0.000000000049 -1238.47389238432 -0.000000000014 -1238.47389238 19 1.234650901514e+03 -5.967752255020e+03 1.965681723080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.66694519e-01 1.26920757e+00 -1.60749392e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013582649 0.026475849 -0.014699592 0.017935756 0.029998623 -0.004701000 0.019045005 -0.061961415 0.059409104 0.024617818 -0.013430577 -0.009774479 -0.065194901 -0.009857851 0.022179598 0.004092984 0.010770768 0.020537877 0.001030130 -0.019754054 0.012583102 -0.002210371 0.004127773 0.007067429 -0.020236333 0.059091548 -0.056216378 0.012740051 -0.011806673 0.012493795 -0.004335889 -0.008428228 0.000825740 -0.006524163 0.004664312 -0.002294875 0.001130322 0.004916447 -0.001246224 -0.005041419 -0.006366042 0.004506945 -0.027346363 -0.011664384 -0.010532392 0.005888990 0.005653193 -0.006382760 0.000446035 -0.009904870 -0.000979822 0.037930444 0.006945574 -0.014042582 0.006365180 -0.005246567 -0.005888808 -0.002831408 0.000741261 -0.007758566 -0.001361356 -0.003915828 -0.004006267 -0.000644050 0.005425307 0.001161890 -0.000845333 -0.000444664 0.001825427 0.001633720 0.000172539 -0.001268864 0.003122875 0.003545151 0.000720788 0.005070354 0.001984097 -0.000632953 0.003754131 0.002753790 -0.003204468 0.000378322 -0.005044175 -0.000081972 0.004041503 -0.002673440 -0.003479541 0.002662951 -0.001671727 0.002264482 -0.001732337 0.004904264 0.001615367 0.065194901 0.017378658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1238.49364405630 -1238.49367342344 -0.000029367138 -1238.49367262867 0.000000794772 -1238.49367361771 -0.000000989040 -1238.49367363617 -0.000000018461 -1238.49367365804 -0.000000021867 -1238.49367365928 -0.000000001245 -1238.49367365944 -0.000000000162 -1238.49367365947 -0.000000000026 -1238.49367366 9 1.233437544557e+03 -5.900429866947e+03 1.932773682180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.152061 -18.839110 -18.817457 -18.777936 -18.743261 -10.053430 -10.026143 -9.994488 -9.991739 -9.951195 -9.936222 -9.927860 -9.908640 -9.903289 -9.898421 -9.897360 -9.896529 -9.895599 -9.891039 -7.754204 -5.776991 -5.771534 -5.764536 -1.026681 -1.018994 -0.946372 -0.939551 -0.816997 -0.771722 -0.751610 -0.724489 -0.695378 -0.670668 -0.663619 -0.622775 -0.609056 -0.587427 -0.542940 -0.536073 -0.517203 -0.515703 -0.485720 -0.468419 -0.448929 -0.423860 -0.417057 -0.413843 -0.404409 -0.401719 -0.393627 -0.388272 -0.386166 -0.376247 -0.363962 -0.360458 -0.356890 -0.352261 -0.346361 -0.340150 -0.330946 -0.323376 -0.305451 -0.302289 -0.295850 -0.286134 -0.282117 -0.255517 -0.236434 -0.218771 -0.216261 -0.210101 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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1.18878 1.05242 1.21302 0.41492 0.26409 0.41468 1.13253 0.85914 0.97260 0.87789 1.24456 1.09556 1.02484 0.42122 0.30161 0.31331 1.13239 0.85933 0.95847 0.88633 1.22452 0.99256 1.22266 0.44016 0.19951 0.46725 1.13256 0.85913 0.97842 0.86225 1.03990 1.29899 1.02976 0.24353 0.44627 0.33233 1.17420 0.81414 0.71683 0.77227 0.84204 0.95336 0.90395 0.07058 0.24032 0.18399 1.17435 0.81389 0.75035 0.37111 0.88675 0.87226 0.84010 -0.11068 -0.05510 0.04121 1.17444 0.81398 0.75760 0.39003 0.84504 0.91471 0.80757 -0.01130 -0.22379 0.06681 1.17453 0.81372 0.78158 0.37246 0.86195 0.85072 0.78997 0.03140 0.12415 0.13311 1.17430 0.81382 0.75111 0.41251 0.88897 0.87106 0.85821 0.01206 -0.16554 0.06029 1.17449 0.81381 0.75142 0.67801 0.78813 0.84706 0.87002 0.10715 0.08763 0.20306 1.17450 0.81377 0.74492 0.71237 0.87121 0.81841 0.84209 0.08441 0.03552 0.18983 1.17440 0.81405 0.75294 0.54849 0.86082 0.93470 0.81401 0.10820 0.21559 0.18333 1.17439 0.81403 0.75279 0.56646 0.87482 0.91956 0.81707 0.16178 0.10467 0.19772 1.17417 0.81431 0.72335 0.73118 0.86567 0.95412 0.92224 0.13467 0.22217 0.19439 1.17442 0.81415 0.75518 0.51752 0.86879 0.91978 0.81456 0.15458 0.01393 0.19467 1.17442 0.81414 0.75531 0.52278 0.85724 0.93658 0.80870 0.05850 0.14584 0.15673 1.17463 0.81380 0.80091 0.31315 0.82670 0.85915 0.74568 0.11992 0.13825 0.15681 1.17442 0.81418 0.75467 0.53354 0.87068 0.91265 0.81907 0.16071 -0.00219 0.20665 0.50462 0.23526 0.51115 0.25894 0.51609 0.24883 0.51241 0.21511 0.50319 0.24187 0.50523 0.25114 0.50461 0.21983 0.51664 0.26308 0.51629 0.26056 0.51634 0.25897 0.47655 0.14370 0.47197 0.14305 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H 0.220115 -0.388568 -0.243258 -0.383186 -0.223137 -0.671693 0.415753 0.464911 0.066415 0.323215 -0.320802 -0.287033 -0.406542 -0.383297 -0.736251 -0.227570 -0.230248 0.050999 -0.244376 0.260123 0.229911 0.235077 0.272480 0.254934 0.243634 0.275554 0.220276 0.223142 0.224691 0.379749 0.384981 0.00000 -4.87833332e-01 1.33091962e+00 -1.71897237e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2399 3.3829 -4.3692 5.6631 -115.5532 -97.3688 -120.0226 -1.6496 8.1400 -0.7125 -4.5717 13.6127 -9.0411 -1.6496 8.1400 -0.7125 57.8136 -44.3879 37.7861 5.4118 -3.6207 -58.8136 16.7447 1.0270 -11.8458 -4.2828 -5441.3171 -1401.1029 -703.3653 -137.1632 36.6284 79.0009 69.8670 16.9669 152.8256 -1106.1103 -1000.7038 -421.6153 95.2999 -6.6546 -29.4789 0 -1238.4936737 7.443E-9 7.125E-6 -3.3989217,10.1207372,-6.7218155,-1.226452,6.0518897,-0.5297168 C01 [X(C14H12O4S1)] -0.4878333 1.3309196 -1.7189724 @ -0.000001437 0.000000278 -0.000004761 0.000013161 -0.000002459 -0.000006337 -0.000005164 0.000006624 -0.000008153 -0.000010897 0.000014063 0.000003539 -0.000017047 -0.000002819 0.000007524 0.000000527 -0.000002774 0.000006087 -0.000000617 0.000006046 -0.000002009 0.000000545 -0.000000939 -0.000001277 0.000011163 -0.000010638 0.000004695 -0.000020250 -0.000002952 -0.000010802 -0.000002130 -0.000010244 0.000006026 -0.000001090 0.000006304 0.000017906 -0.000001008 -0.000000749 0.000002272 -0.000000243 -0.000000446 0.000000669 -0.000001872 -0.000004538 -0.000011128 0.000001182 -0.000002976 0.000002318 -0.000001777 -0.000001518 0.000000243 0.000032694 -0.000012471 -0.000014148 0.000000472 0.000001197 0.000001245 -0.000001562 -0.000003188 0.000000680 -0.000000864 -0.000002440 0.000003359 0.000000717 -0.000002435 0.000003631 -0.000000992 -0.000001837 -0.000001626 0.000007089 0.000009119 -0.000006180 0.000001548 0.000002070 -0.000000850 0.000004401 0.000012446 -0.000000954 0.000000459 -0.000000587 0.000004090 -0.000000432 -0.000000297 -0.000001849 -0.000000435 -0.000000709 0.000001212 -0.000004891 0.000007555 0.000010344 -0.000001249 0.000001317 -0.000005765 264.21239999999983 AuxInfo=1/0/N:15,19,16,17,13,14,6,12,8,7,10,9,18,11,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:31SOO1OO1CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s9;s1s2s7;s1s10;s8;s8;s12;s13;s14;s4s5s10;s16s17;s6;s6;s13;s14;s15;s15;s15;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000209654 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21239999999983 0 1 AuxInfo=1/0/N:15,19,16,17,13,14,6,12,8,7,10,9,18,11,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:31SOO1OO1CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s9;s1s2s7;s1s10;s8;s8;s12;s13;s14;s4s5s10;s16s17;s6;s6;s13;s14;s15;s15;s15;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2091.inp" -scrdir="/scratch/" chk=000209654-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 000209654 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000049 0.086733 0.030963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.256369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.7249854847 222 516 222 72 72 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21239999999983 AuxInfo=1/0/N:15,19,16,17,13,14,6,12,8,7,10,9,18,11,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:31SOO1OO1CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s9;s1s2s7;s1s10;s8;s8;s12;s13;s14;s4s5s10;s16s17;s6;s6;s13;s14;s15;s15;s15;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.713622 0.000000 4.519890 4.790097 0.000000 4.968316 6.420952 2.976709 0.000000 4.894834 6.738028 3.560328 2.322258 0.000000 4.251863 2.834682 2.837439 5.353193 5.990189 0.000000 2.847213 2.394763 2.396929 4.368976 4.828897 1.527943 0.000000 5.004575 3.463944 3.558900 5.651753 6.802162 1.531095 2.542287 0.000000 3.242662 3.771763 1.280514 3.026115 3.469865 2.562773 1.476474 3.408006 0.000000 2.791196 4.375583 2.389866 2.389753 2.464611 3.944725 2.575590 4.699572 1.491072 0.000000 1.822773 1.392610 3.651611 5.080208 5.358367 2.511922 1.371908 3.335469 2.503480 2.983057 0.000000 1.817500 4.123547 3.676123 3.377180 3.155064 4.594047 3.073631 5.350393 2.562644 1.370351 2.831710 0.000000 5.492795 3.469313 4.935681 6.852980 8.034224 2.563326 3.503592 1.417984 4.615900 5.782433 3.843587 6.197714 0.000000 5.716494 4.682745 3.394156 5.115914 6.628140 2.561791 3.279884 1.419889 3.588419 4.802319 4.269652 5.665909 2.443721 0.000000 2.760983 5.394235 4.961191 3.861043 3.291377 6.104248 4.582965 6.806625 3.978262 2.575217 4.214391 1.510997 7.605732 7.036386 0.000000 6.539181 4.677705 5.900848 7.494018 8.961151 3.865906 4.720004 2.460792 5.670334 6.754934 5.039759 7.177084 1.413963 2.825231 8.506206 0.000000 6.725744 5.634700 4.685524 5.944472 7.723147 3.862499 4.553769 2.458894 4.867828 5.934838 5.369341 6.720561 2.821229 1.412756 7.998635 2.444243 0.000000 4.188352 5.870157 2.739653 1.392346 1.250336 5.070285 3.894600 5.724656 2.517070 1.509389 4.479647 2.479769 6.928641 5.509579 3.001284 7.790567 6.557993 0.000000 7.095503 5.638152 5.802084 7.097939 8.826577 4.377929 5.153437 2.846850 5.778894 6.824292 5.698943 7.412066 2.450538 2.452697 8.687514 1.413960 1.414919 7.631583 0.000000 4.934606 3.827143 2.378709 5.231301 5.752167 1.104114 2.124118 2.168278 2.590420 4.069631 3.336839 4.958495 3.374541 2.744750 6.447531 4.563119 4.117029 4.947706 4.863568 0.000000 4.458911 2.492941 3.793232 6.340462 6.759761 1.102835 2.161382 2.169275 3.413966 4.690510 2.665462 5.137423 2.662737 3.443703 6.627581 4.065428 4.612944 5.920397 4.865764 1.795634 0.000000 5.345646 2.941365 5.437631 7.465893 8.408437 2.758657 3.641555 2.175407 4.964527 6.082900 3.685305 6.327820 1.096478 3.436157 7.727190 2.180726 3.917703 7.362278 3.444146 3.675582 2.421176 0.000000 5.747411 5.118668 2.599668 4.341405 5.839900 2.752003 3.248808 2.174823 3.110214 4.311354 4.439717 5.371256 3.434221 1.096050 6.703039 3.921262 2.183381 4.782860 3.447988 2.576418 3.781166 4.337132 0.000000 3.104221 5.688409 5.541079 4.106022 4.040296 6.550368 5.054542 7.037018 4.542320 3.198351 4.598289 2.165564 7.724376 7.193602 1.106105 8.479147 7.996048 3.587265 8.606577 6.998188 7.108426 7.889924 6.944624 0.000000 2.851827 5.536141 5.700628 4.898908 3.988370 6.598673 5.079345 7.428333 4.661741 3.369050 4.504979 2.170636 8.145449 7.818744 1.104709 9.122793 8.829865 3.901301 9.439022 6.977001 6.967934 8.128628 7.538717 1.785320 0.000000 3.725460 6.254068 4.975070 3.474410 2.534284 6.584835 5.108876 7.316120 4.216535 2.732807 4.985291 2.159064 8.252216 7.394191 1.100685 9.144422 8.375714 2.574473 9.203307 6.762996 7.195553 8.458277 6.908677 1.793396 1.782147 0.000000 7.140206 5.113565 6.939250 8.492842 9.936311 4.740729 5.571241 3.451265 6.627967 7.661428 5.698694 7.959845 2.178570 3.921554 9.249425 1.096341 3.439243 8.762651 2.179685 5.499792 4.754420 2.509805 5.017572 9.168450 9.804300 9.959223 0.000000 7.441869 6.610600 5.027484 5.923924 7.873850 4.736178 5.319660 3.449048 5.375087 6.339501 6.210989 7.216204 3.917365 2.175571 8.405302 3.438709 1.096149 6.732830 2.180065 4.833961 5.573125 5.013837 2.511906 8.360542 9.314947 8.673581 4.346868 0.000000 8.027093 6.613887 6.787749 7.862486 9.717491 5.474003 6.214890 3.942921 6.790632 7.767709 6.710859 8.331608 3.444664 3.446217 9.541910 2.181800 2.183055 8.508019 1.096075 5.938708 5.941352 4.350930 4.354866 9.374766 10.320380 10.052742 2.513488 2.514453 0.000000 2.656472 0.990395 5.617893 6.958155 7.198540 3.819995 3.241964 4.349402 4.506863 4.860602 2.005949 4.334851 4.188476 5.531301 5.411345 5.264229 6.382734 6.368546 6.273875 4.810508 3.454147 3.578103 5.997244 5.612651 5.415145 6.371049 5.557352 7.351937 7.181459 0.000000 5.892359 7.388140 3.608457 0.996333 2.409325 6.182876 5.276571 6.476594 3.876685 3.258594 6.039719 4.222370 7.718600 5.827965 4.508544 8.317004 6.597479 1.963398 7.821818 5.941748 7.183823 8.370744 4.961928 4.758842 5.516620 3.916387 9.336466 6.446575 8.539593 7.936615 0.000000 C14H12O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21239999999983 AuxInfo=1/0/N:15,19,16,17,13,14,6,12,8,7,10,9,18,11,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:31SOO1OO1CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s3s7;s9;s1s2s7;s1s10;s8;s8;s12;s13;s14;s4s5s10;s16s17;s6;s6;s13;s14;s15;s15;s15;s16;s17;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5396450 0.2283011 0.1824201 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= 10153 NPrTT= 51794 LenC2= 8962 LenP2D= 28754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.02D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1237.99029697514 -1236.34373098318 1.646565991958 -1237.86549413376 -1.521763150574 -1238.40195399252 -0.536459858767 -1238.43857750145 -0.036623508928 -1238.48323388246 -0.044656381006 -1238.49178168729 -0.008547804838 -1238.49345449216 -0.001672804870 -1238.49357219364 -0.000117701475 -1238.49358747290 -0.000015279265 -1238.49358994897 -0.000002476065 -1238.49369122063 -0.000101271662 -1238.49369154550 -0.000000324867 -1238.49369115727 0.000000388230 -1238.49369176302 -0.000000605752 -1238.49369179394 -0.000000030919 -1238.49369179660 -0.000000002661 -1238.49369179689 -0.000000000290 -1238.49369179689 0.000000000003 -1238.49369179694 -0.000000000051 -1238.49369180 20 1.233437491507e+03 -5.900429666545e+03 1.932773497757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921908. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 6.49D+02 1.38D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 3.36D+02 3.42D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.55D+00 1.14D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 1.73D-03 3.31D-03. 77 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 2.92D-07 3.24D-05. 18 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 2.16D-11 4.54D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 3.58D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.892 4.811 201.788 -4.235 -5.263 119.846 359.077 13.457 506.843 -17.086 -55.645 241.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2293.600S 2017-11-12T00:30:46.000+01:00 -88.15207 -18.83911 -18.81745 -18.77794 -18.74328 -10.05343 -10.02614 -9.99450 -9.99176 -9.95121 -9.93621 -9.92786 -9.90863 -9.90329 -9.89842 -9.89735 -9.89653 -9.89560 -9.89103 -7.75421 -5.77700 -5.77154 -5.76455 -1.02668 -1.01900 -0.94637 -0.93956 -0.81700 -0.77172 -0.75161 -0.72449 -0.69538 -0.67067 -0.66362 -0.62278 -0.60906 -0.58743 -0.54294 -0.53607 -0.51720 -0.51570 -0.48572 -0.46842 -0.44892 -0.42386 -0.41706 -0.41385 -0.40441 -0.40172 -0.39362 -0.38827 -0.38617 -0.37625 -0.36396 -0.36046 -0.35689 -0.35226 -0.34637 -0.34015 -0.33095 -0.32338 -0.30545 -0.30230 -0.29585 -0.28613 -0.28211 -0.25552 -0.23643 -0.21877 -0.21626 -0.21011 -0.20432 -0.09898 -0.07870 -0.05736 -0.04130 -0.02908 -0.02611 -0.00733 0.02943 0.03919 0.05412 0.08144 0.09405 0.10376 0.11041 0.11908 0.13782 0.13928 0.14282 0.14600 0.14949 0.15844 0.16390 0.16803 0.17325 0.18359 0.18960 0.19861 0.21363 0.22167 0.22445 0.23118 0.23633 0.24592 0.25093 0.26234 0.26943 0.27919 0.28836 0.29751 0.30454 0.31355 0.32169 0.32345 0.33724 0.34480 0.35124 0.35427 0.35686 0.36562 0.37141 0.37726 0.37889 0.38820 0.39634 0.39815 0.41316 0.41670 0.42442 0.42848 0.44108 0.44658 0.45604 0.45712 0.47622 0.47830 0.49343 0.50657 0.51984 0.52655 0.53291 0.54200 0.54808 0.55228 0.57497 0.58778 0.59604 0.59982 0.60794 0.62595 0.63584 0.65611 0.66690 0.67568 0.68446 0.70216 0.71584 0.71900 0.74242 0.76009 0.76241 0.79518 0.79824 0.81538 0.84140 0.84862 0.87490 0.88662 0.89386 0.90475 0.92348 0.93459 0.95756 0.97516 0.98168 1.02342 1.04315 1.06142 1.06489 1.08318 1.08403 1.10260 1.11485 1.13422 1.14081 1.16528 1.17268 1.19019 1.20328 1.24779 1.28368 1.35649 1.39909 1.50274 1.58775 1.66676 1.68860 1.77610 5.07215 5.09515 5.26391 7.47922 22.26438 22.36874 22.48012 22.51672 22.55726 22.56342 22.57777 22.60251 22.64749 22.67850 22.68899 22.70676 22.73028 22.79207 41.44275 41.47031 41.52177 41.58763 191.75094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H 0.220286 -0.388604 -0.243186 -0.383176 -0.223126 -0.671849 0.416029 0.465011 0.066375 0.322922 -0.320900 -0.287005 -0.406572 -0.383327 -0.736259 -0.227585 -0.230244 0.050998 -0.244409 0.260149 0.229926 0.235052 0.272502 0.254941 0.243638 0.275571 0.220281 0.223136 0.224703 0.379739 0.384983 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O C C C C C C C C C C C C C C 0.220286 -0.008865 -0.243186 0.001807 -0.223126 -0.181774 0.416029 0.465011 0.066375 0.322922 -0.320900 -0.287005 -0.171520 -0.110824 0.037890 -0.007304 -0.007108 0.050998 -0.019706 0.00000 -4.03463523e-01 1.70253936e+00 -1.37980478e+00 2.14892253e+02 4.81123826e+00 2.01787688e+02 -4.23488872e+00 -5.26250806e+00 1.19846491e+02 -4.4167 -0.0003 0.0003 0.0019 0.5076 4.9204 12.3960 24.3157 40.0905 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6537 24.2747 40.0825 46.3167 73.6192 75.0581 90.6324 128.9559 151.3154 176.5827 177.5292 197.7955 219.2887 266.1698 296.9770 312.4380 345.5647 383.4616 391.5563 404.0539 410.8004 438.4033 468.9174 501.8045 525.1496 539.1102 552.4201 564.6291 607.0471 617.4022 631.6001 672.4394 705.7111 753.7720 757.6471 771.3485 796.1639 822.3357 857.8402 904.1126 924.6636 946.7739 980.3934 989.5109 996.5316 1016.8921 1026.9828 1042.7334 1066.4779 1083.1783 1096.2517 1106.5076 1165.2214 1171.1174 1188.1210 1190.1196 1205.7657 1236.1423 1298.1795 1303.3473 1329.5532 1343.2271 1382.3267 1400.7598 1441.3523 1452.9127 1455.2842 1473.0965 1481.0983 1510.5584 1592.0420 1595.6416 1611.4311 1639.4151 1646.3148 2990.0429 3020.9759 3070.7608 3085.3592 3117.5802 3117.9961 3125.8204 3138.0582 3146.8268 3161.0792 3506.8614 3564.1282 4.4724 7.6490 5.2964 6.8072 1.1855 4.7218 3.8188 4.3353 5.6787 1.9848 2.8238 4.9377 5.2008 5.3677 5.8279 5.8272 4.4851 4.3860 3.1206 2.8563 5.3486 5.2801 5.8121 3.5739 4.3992 6.3511 5.3985 2.5978 5.2526 6.1870 2.7070 4.9859 1.7972 4.5852 2.2233 6.7191 3.7222 4.0615 1.2508 4.2623 1.6044 1.9666 1.3734 6.0702 1.3185 2.5700 2.2437 1.5118 3.0559 2.0316 2.0905 3.7857 1.1968 1.0629 1.3856 2.4107 2.7291 1.6138 2.5328 1.3936 1.3722 4.2900 7.4160 1.1967 2.1721 1.1429 1.0667 1.0579 2.2576 7.9871 6.2763 7.4431 6.0519 9.1470 8.2459 1.0379 1.0587 1.0977 1.1032 1.0844 1.0981 1.0876 1.0927 1.0964 1.1016 1.0639 1.0667 0.0004 0.0027 0.0050 0.0086 0.0038 0.0157 0.0185 0.0425 0.0766 0.0365 0.0524 0.1138 0.1474 0.2241 0.3028 0.3351 0.3156 0.3800 0.2819 0.2747 0.5318 0.5979 0.7530 0.5302 0.7148 1.0876 0.9707 0.4880 1.1404 1.3895 0.6362 1.3283 0.5273 1.5349 0.7519 2.3554 1.3901 1.6182 0.5423 2.0528 0.8082 1.0386 0.7777 3.5018 0.7715 1.5658 1.3942 0.9685 2.0478 1.4044 1.4802 2.7309 0.9574 0.8589 1.1524 2.0117 2.3378 1.4529 2.5149 1.3948 1.4292 4.5604 8.3491 1.3834 2.6588 1.4214 1.3310 1.3525 2.9178 10.7378 9.3727 11.1655 9.2591 14.4847 13.1678 5.4673 5.6930 6.0988 6.1874 6.2099 6.2900 6.2613 6.3399 6.3968 6.4855 7.7090 7.9840 0.9554 3.2573 1.1336 2.0663 3.5677 4.2354 10.6361 6.1217 0.8917 79.1744 42.0430 0.2807 2.8487 2.6641 1.1987 1.6142 4.4753 2.5708 1.1092 0.2854 5.1935 1.3106 6.3937 6.7426 41.9317 15.1356 48.1322 44.4767 46.2214 1.9078 74.4153 7.9908 57.3880 0.7004 35.2228 11.1199 18.3732 1.7987 1.3655 1.6979 11.8579 15.0718 1.1754 0.0695 0.9666 117.5399 15.7173 12.3492 20.6381 21.0770 108.3629 238.9202 98.3845 7.6835 4.3021 4.2730 2.4445 4.9850 13.4934 3.0953 18.6952 148.2589 0.8160 32.2509 9.8432 27.7550 12.5199 22.8558 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