Gaussian 09 GINC-KIMIK2068 CBGUSER 000233929 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.35549999999984 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:32SSS1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2s3;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16931.inp" -scrdir="/scratch/" chk=000233929.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233929 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 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 6 18 7 18 18 6 8 10 7 9 11 19 20 21 22 12 23 13 24 14 25 15 26 16 27 17 28 16 29 17 30 31 32 1.8227 1.7472 1.8227 1.7473 1.6006 1.4934 1.4045 1.4043 1.4934 1.4045 1.4043 1.1116 1.1085 1.1116 1.1084 1.397 1.0895 1.397 1.0895 1.3972 1.0883 1.3972 1.0883 1.3987 1.0893 1.3987 1.0893 1.3985 1.0891 1.3985 1.0891 1.0884 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 7 6 6 8 7 7 9 1 1 1 4 4 19 2 2 2 5 5 21 4 4 12 5 5 13 4 4 14 5 5 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 2 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 8 10 10 9 11 11 4 19 20 19 20 20 5 21 22 21 22 22 12 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 16 29 29 17 30 30 14 31 31 15 32 32 2 3 3 107.4425 107.4425 120.1119 120.2036 119.6845 120.112 120.2036 119.6844 103.5346 111.7228 110.4624 112.4369 112.3671 106.4267 103.5355 111.7196 110.4639 112.4379 112.3669 106.4267 119.9961 120.1437 119.8586 119.9961 120.1439 119.8585 119.9932 120.2606 119.7455 119.9932 120.2603 119.7457 120.2329 119.7956 119.9713 120.233 119.7954 119.9715 120.2327 119.81 119.9571 120.2328 119.8103 119.9568 119.86 120.0642 120.0757 119.8599 120.0644 120.0755 125.5413 117.2342 117.2245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 6 6 18 18 18 7 7 8 8 8 10 10 10 6 6 10 10 6 6 8 8 9 9 9 11 11 11 7 7 11 11 7 7 9 9 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 18 18 7 7 7 18 18 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 4 19 20 2 3 5 21 22 1 3 1 19 20 1 19 20 12 23 12 23 14 25 14 25 2 21 22 2 21 22 13 24 13 24 15 26 15 26 16 27 16 27 17 28 17 28 16 29 16 29 17 30 17 30 14 31 14 31 15 32 15 32 12 31 12 31 13 32 13 32 -173.2144 65.5552 -52.711 -32.1183 147.8802 -173.2024 65.5671 -52.698 -32.1165 147.885 86.2962 -152.9557 -32.9056 -93.664 27.0841 147.1342 179.8086 -0.6483 -0.231 179.3121 -179.7779 0.5328 0.2617 -179.4275 86.2776 -152.9771 -32.9264 -93.6825 27.0629 147.1135 179.8089 -0.6482 -0.2308 179.3121 -179.7782 0.5324 0.2616 -179.4279 0.033 179.8867 -179.5113 0.3423 0.0329 179.8865 -179.5113 0.3423 -0.0947 -179.9647 179.5962 -0.2739 -0.0947 -179.9646 179.5964 -0.2735 0.135 179.9913 -179.7184 0.1379 0.135 179.9912 -179.7183 0.1378 -0.1041 -179.9604 179.7657 -0.0905 -0.104 -179.9602 179.7657 -0.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 11026 NPrTT= 53718 LenC2= 9124 LenP2D= 27735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.02D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00293 0.00361 0.00853 0.01226 0.01557 0.01560 0.02037 0.02045 0.02073 0.02074 0.02083 0.02092 0.02104 0.02107 0.02108 0.02108 0.02113 0.02117 0.02118 0.02119 0.02119 0.02123 0.04119 0.05475 0.06264 0.06332 0.06899 0.07744 0.10642 0.11568 0.13843 0.13989 0.15906 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16018 0.16417 0.20987 0.21976 0.22000 0.22001 0.22010 0.22612 0.23476 0.23560 0.24277 0.24454 0.25002 0.25254 0.25794 0.26570 0.27559 0.30942 0.32471 0.32676 0.32766 0.32867 0.33216 0.34323 0.34871 0.34885 0.34892 0.34902 0.34913 0.34950 0.34993 0.35001 0.35007 0.35317 0.41503 0.41513 0.41636 0.41713 0.45121 0.45141 0.45228 0.45428 0.45714 0.45911 0.46018 0.46102 0.49754 0.60791 RFO step: Lambda=-1.61029476D-08. 1 2 3 0.00270198 0.00000324 0.00000000 0.00000195 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.67854 3.44493 3.67847 3.44509 3.18355 2.84543 2.68400 2.68155 2.84552 2.68400 2.68152 2.07967 2.08437 2.07964 2.08439 2.66569 2.07216 2.66568 2.07213 2.67018 2.07313 2.67021 2.07313 2.67536 2.07024 2.67538 2.07024 2.67140 2.07033 2.67137 2.07033 2.07044 2.07044 1.84125 1.84134 2.10586 2.10137 2.07595 2.10594 2.10127 2.07598 1.91389 1.86763 1.82060 1.95766 1.97340 1.92271 1.91337 1.86832 1.82055 1.95742 1.97364 1.92263 2.10327 2.08498 2.09491 2.10324 2.08491 2.09499 2.10498 2.08673 2.09148 2.10497 2.08672 2.09149 2.09722 2.09194 2.09403 2.09722 2.09195 2.09402 2.09496 2.09246 2.09576 2.09495 2.09247 2.09577 2.08998 2.09622 2.09698 2.08999 2.09622 2.09698 2.09624 2.09354 2.09340 -2.31186 1.84402 -0.19359 -0.58966 2.55211 -2.31915 1.83691 -0.20090 -0.58909 2.55233 1.38588 -2.82481 -0.63768 -1.75664 0.31585 2.50299 3.13420 -0.01669 -0.00647 3.12582 -3.13555 0.00423 0.00513 -3.13828 1.38109 -2.82924 -0.64223 -1.76132 0.31154 2.49856 3.13423 -0.01684 -0.00656 3.12555 -3.13544 0.00441 0.00535 -3.13798 0.00373 -3.13936 -3.12851 0.01159 0.00368 -3.13939 -3.12837 0.01174 -0.00105 3.13963 -3.14082 -0.00014 -0.00126 3.13960 -3.14111 -0.00024 0.00044 3.14024 -3.13965 0.00015 0.00050 3.14027 -3.13961 0.00016 -0.00178 -3.14158 3.14073 0.00093 -0.00171 -3.14147 3.14061 0.00085 0.00004 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0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00006 0.00007 -0.00001 -0.00006 0.00007 -0.00001 0.00003 0.00013 -0.00016 0.00002 0.00007 -0.00009 0.00011 0.00009 -0.00017 0.00003 0.00004 -0.00011 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00009 0.00004 0.00005 -0.00076 -0.00088 -0.00075 -0.00020 -0.00022 -0.00008 -0.00023 -0.00007 -0.00035 -0.00033 -0.00171 -0.00151 -0.00157 -0.00173 -0.00154 -0.00159 -0.00006 -0.00014 -0.00004 -0.00012 0.00018 0.00013 0.00015 0.00011 -0.00213 -0.00192 -0.00201 -0.00220 -0.00200 -0.00209 -0.00012 -0.00020 -0.00004 -0.00012 0.00021 0.00018 0.00013 0.00010 -0.00006 -0.00005 0.00003 0.00004 -0.00005 -0.00005 0.00004 0.00004 -0.00017 -0.00007 -0.00013 -0.00003 -0.00014 -0.00006 -0.00011 -0.00003 0.00004 0.00004 0.00003 0.00003 0.00004 0.00003 0.00004 0.00003 0.00008 0.00008 -0.00003 -0.00002 0.00005 0.00007 -0.00003 -0.00001 3.67873 3.44490 3.67863 3.44505 3.18354 2.84535 2.68402 2.68152 2.84544 2.68402 2.68150 2.07967 2.08438 2.07965 2.08441 2.66569 2.07215 2.66566 2.07213 2.67018 2.07313 2.67021 2.07313 2.67535 2.07023 2.67538 2.07024 2.67140 2.07033 2.67137 2.07033 2.07043 2.07043 1.84111 1.84119 2.10580 2.10144 2.07594 2.10588 2.10134 2.07597 1.91393 1.86775 1.82043 1.95768 1.97347 1.92262 1.91348 1.86841 1.82039 1.95744 1.97368 1.92253 2.10328 2.08498 2.09489 2.10326 2.08492 2.09497 2.10497 2.08675 2.09146 2.10497 2.08675 2.09147 2.09721 2.09192 2.09406 2.09722 2.09192 2.09405 2.09498 2.09245 2.09575 2.09497 2.09245 2.09577 2.08997 2.09625 2.09696 2.08997 2.09625 2.09696 2.09615 2.09358 2.09345 -2.31262 1.84314 -0.19434 -0.58986 2.55189 -2.31923 1.83668 -0.20097 -0.58944 2.55200 1.38418 -2.82632 -0.63925 -1.75837 0.31432 2.50139 3.13414 -0.01683 -0.00651 3.12570 -3.13537 0.00436 0.00529 -3.13817 1.37896 -2.83116 -0.64424 -1.76352 0.30954 2.49646 3.13412 -0.01704 -0.00660 3.12542 -3.13523 0.00459 0.00549 -3.13788 0.00368 -3.13940 -3.12848 0.01162 0.00363 -3.13944 -3.12833 0.01178 -0.00122 3.13956 -3.14095 -0.00017 -0.00140 3.13954 -3.14122 -0.00028 0.00048 3.14028 -3.13962 0.00018 0.00054 3.14030 -3.13956 0.00019 -0.00170 -3.14150 3.14070 0.00091 -0.00165 -3.14141 3.14059 0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.008050 0.002702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.945398e-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 R33 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 6 18 7 18 18 6 8 10 7 9 11 19 20 21 22 12 23 13 24 14 25 15 26 16 27 17 28 16 29 17 30 31 32 1.9466 1.823 1.9466 1.8231 1.6847 1.5057 1.4203 1.419 1.5058 1.4203 1.419 1.1005 1.103 1.1005 1.103 1.4106 1.0965 1.4106 1.0965 1.413 1.0971 1.413 1.0971 1.4157 1.0955 1.4157 1.0955 1.4136 1.0956 1.4136 1.0956 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 7 6 6 8 7 7 9 1 1 1 4 4 19 2 2 2 5 5 21 4 4 12 5 5 13 4 4 14 5 5 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 2 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 8 10 10 9 11 11 4 19 20 19 20 20 5 21 22 21 22 22 12 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 16 29 29 17 30 30 14 31 31 15 32 32 2 3 3 105.4961 105.501 120.6571 120.3996 118.9433 120.6615 120.3937 118.9448 109.658 107.0072 104.3125 112.1659 113.0675 110.1634 109.6282 107.0469 104.3101 112.1517 113.081 110.1588 120.5082 119.4604 120.0292 120.5071 119.4566 120.0341 120.6065 119.5606 119.8328 120.606 119.5602 119.8337 120.1616 119.8591 119.9792 120.1619 119.8596 119.9784 120.0324 119.8893 120.0783 120.0317 119.8896 120.0786 119.747 120.1046 120.1483 119.7475 120.1043 120.1481 120.1059 119.9512 119.9429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 6 6 18 18 18 7 7 8 8 8 10 10 10 6 6 10 10 6 6 8 8 9 9 9 11 11 11 7 7 11 11 7 7 9 9 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 18 18 7 7 7 18 18 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 4 19 20 2 3 5 21 22 1 3 1 19 20 1 19 20 12 23 12 23 14 25 14 25 2 21 22 2 21 22 13 24 13 24 15 26 15 26 16 27 16 27 17 28 17 28 16 29 16 29 17 30 17 30 14 31 14 31 15 32 15 32 12 31 12 31 13 32 13 -132.4597 105.6547 -11.0919 -33.7851 146.225 -132.8777 105.247 -11.5107 -33.7525 146.2375 79.4053 -161.8496 -36.5361 -100.648 18.0971 143.4105 179.5767 -0.9561 -0.3707 179.0964 -179.6536 0.2425 0.294 -179.8099 79.1304 -162.1035 -36.797 -100.9159 17.8502 143.1567 179.5784 -0.9651 -0.3759 179.0806 -179.6477 0.2526 0.3068 -179.7929 0.2138 -179.872 -179.2503 0.6638 0.211 -179.874 -179.2424 0.6727 -0.06 179.8876 -179.9557 -0.0082 -0.0723 179.886 -179.9723 -0.014 0.0254 179.9227 -179.8887 0.0087 0.0288 179.9242 -179.8862 0.0092 -0.1019 -179.9992 179.9506 0.0533 -0.0978 -179.9932 179.944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.35549999999984 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:32SSS1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2s3;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.107234 0.000000 2.859118 2.858998 0.000000 2.612743 4.897855 5.361520 0.000000 4.897882 2.612758 5.361386 5.886351 0.000000 1.822691 3.436334 4.289327 1.493375 4.591111 0.000000 3.436335 1.822695 4.289292 4.590976 1.493369 3.298127 0.000000 3.350599 5.797057 5.810293 1.404490 7.081951 2.511431 5.797364 0.000000 5.796894 3.350408 5.809844 7.081850 1.404488 5.797389 2.511425 8.301273 0.000000 3.433119 5.650959 6.289170 1.404337 6.166597 2.512455 4.923302 2.428640 7.286008 0.000000 5.651196 3.433339 6.289276 6.166810 1.404342 4.923646 2.512453 7.286318 2.428642 6.485185 0.000000 4.529824 7.141739 7.033552 2.426129 8.296362 3.793850 7.010050 1.397014 9.506199 2.798398 8.482839 0.000000 7.141628 4.529691 7.033108 8.296351 2.426131 7.010159 3.793848 9.506289 1.397018 8.482621 2.798399 10.712539 0.000000 4.591406 7.024324 7.433207 2.426160 7.532882 3.794691 6.309009 2.798375 8.637000 1.397243 7.807831 2.420696 9.818706 0.000000 7.024531 4.591573 7.433222 7.533134 2.426161 6.309368 3.794686 8.637354 2.798377 7.807876 1.397240 9.818975 2.420697 9.100320 0.000000 5.047394 7.675527 7.762541 2.803439 8.495453 4.296810 7.230549 2.423965 9.657551 2.424010 8.714236 1.398664 10.855370 1.398490 10.028280 0.000000 7.675579 5.047413 7.762313 8.495596 2.803441 7.230801 4.296806 9.657798 2.423968 8.714173 2.424011 10.855531 1.398663 10.028168 1.398493 11.024764 0.000000 1.747226 1.747259 1.600645 4.118362 4.118385 2.878228 2.878256 4.827510 4.827291 4.986359 4.986615 6.118691 6.118524 6.244748 6.244952 6.732114 6.732135 0.000000 2.461249 3.208980 4.733011 2.175562 3.730815 1.111627 2.541671 3.410536 4.980353 2.682208 4.017385 4.571023 6.145532 4.058582 5.397478 4.831311 6.322065 3.166391 0.000000 2.442024 3.417502 4.328309 2.172251 4.764245 1.108453 3.654681 2.701673 6.033860 3.389232 4.885922 4.069883 7.151179 4.553990 6.216809 4.827414 7.232330 3.038729 1.777999 0.000000 3.209117 2.461214 4.733057 3.730765 2.175574 2.541738 1.111633 4.980327 3.410607 4.017240 2.682146 6.145452 4.571083 5.397308 4.058544 6.321925 4.831327 3.166472 1.586902 2.963717 0.000000 3.417307 2.442042 4.328290 4.763814 2.172237 3.654456 1.108444 6.033566 2.701752 4.885204 3.389150 7.150767 4.069935 6.216061 4.553924 7.231722 4.827405 3.038669 2.963516 4.259642 1.777996 0.000000 3.408915 5.635209 5.441722 2.167130 7.204449 2.723389 5.957087 1.089504 8.426947 3.417886 7.373361 2.157362 9.610429 3.887844 8.704741 3.409651 9.736561 4.630116 3.744857 2.517215 5.235521 6.309336 0.000000 5.634878 3.408568 5.441048 7.204211 2.167130 5.956976 2.723389 8.426809 1.089504 7.372920 3.417891 9.610202 2.157364 8.704256 3.887846 9.736179 3.409653 4.629694 5.235490 6.309441 3.744964 2.517385 8.570743 0.000000 3.554531 5.367352 6.321153 2.167258 5.509216 2.726713 4.340106 3.417593 6.548896 1.088323 5.895428 3.886686 7.722042 2.155382 7.178012 3.407794 7.999008 4.923319 2.477364 3.714441 3.465238 4.185903 4.321438 6.623180 0.000000 5.367755 3.554893 6.321491 5.509551 2.167260 4.340575 2.726709 6.549322 3.417594 5.895546 1.088324 7.722372 3.886688 7.178083 2.155382 7.999185 3.407797 4.923759 3.465412 4.186792 2.477221 3.714311 6.623733 4.321440 5.423269 0.000000 5.304821 7.915728 7.585797 3.412465 9.222855 4.666318 7.941602 2.156531 10.445894 3.887707 9.372806 1.089314 11.647430 3.408136 10.699008 2.159892 11.764678 6.823139 5.519629 4.772876 7.101053 8.122577 2.480730 10.553420 4.975986 8.577542 0.000000 7.915521 5.304605 7.585189 9.222785 3.412465 7.941651 4.666315 10.445922 2.156533 9.372531 3.887709 11.647367 1.089314 10.698677 3.408139 11.764452 2.159892 6.822857 7.101116 8.122911 5.519710 4.772960 10.553587 2.480730 8.577159 4.975988 12.590199 0.000000 5.398437 7.726574 8.236405 3.412406 7.972006 4.667487 6.815609 3.887507 9.002900 2.156743 8.262998 3.407902 10.149044 1.089134 9.500959 2.159434 10.375728 7.023645 4.753463 5.496254 5.920800 6.613850 4.976967 9.047059 2.478654 7.690077 4.307929 10.990277 0.000000 7.726886 5.398684 8.236551 7.972376 3.412410 6.816066 4.667486 9.003377 3.887510 8.263169 2.156744 10.149444 3.407901 9.501089 1.089135 10.375973 2.159435 7.023958 5.921011 6.614728 4.753403 5.496166 9.047662 4.976970 7.690131 2.478659 10.990741 4.307929 9.905421 0.000000 6.078941 8.758407 8.759448 3.891881 9.538232 5.385252 8.284467 3.409803 10.688543 3.409958 9.741255 2.160159 11.878719 2.160125 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9.940476 2.504902 9.457333 5.015861 12.327001 0.000000 5.744188 8.132498 8.525400 3.450223 9.055513 4.714084 7.679549 3.921481 9.912540 2.177087 9.695029 3.441432 11.221070 1.095572 11.032197 2.179698 11.736194 7.383749 4.761622 5.531227 7.125171 7.185043 5.017960 9.671362 2.504704 9.269215 4.347691 11.940006 0.000000 8.132807 5.746711 8.533501 9.046038 3.450220 7.672416 4.714055 9.894441 3.921497 9.692795 2.177102 11.202519 3.441437 11.027661 1.095571 11.723975 2.179688 7.387932 7.123454 7.170120 4.760637 5.530302 9.647691 5.017961 9.274629 2.504739 11.916473 4.347685 11.620763 0.000000 6.374644 8.595260 8.576190 3.938618 10.160373 5.444339 8.683679 3.442158 11.077673 3.441918 10.798078 2.181911 12.445748 2.180495 12.200127 1.095627 12.964457 7.734166 5.944952 5.962836 8.145095 8.342908 4.347871 10.812144 4.346768 10.297898 2.512699 13.191442 2.512995 12.775001 0.000000 8.601802 6.373855 8.584881 10.160071 3.938596 8.683251 5.444362 11.068995 3.442160 10.806537 3.441914 12.438105 2.181919 12.207708 2.180480 12.964405 1.095628 7.739893 8.150625 8.332133 5.944686 5.963119 10.796601 4.347906 10.313791 4.346773 13.178717 2.512694 12.787965 2.512983 14.049335 0.000000 0.5382575 0.1362865 0.1170935 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= 219 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 53718 LenC2= 8989 LenP2D= 27194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.13D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1772.82158744246 -1772.90141903552 -0.079831593067 -1773.04900203004 -0.147582994515 -1773.02999252662 0.019009503415 -1773.08933392669 -0.059341400063 -1773.09690380528 -0.007569878597 -1773.09709446362 -0.000190658342 -1773.09711306869 -0.000018605066 -1773.09711783262 -0.000004763932 -1773.09694100151 0.000176831114 -1773.09694117612 -0.000000174612 -1773.09694122717 -0.000000051052 -1773.09694155294 -0.000000325764 -1773.09694158417 -0.000000031236 -1773.09694158749 -0.000000003313 -1773.09694158766 -0.000000000175 -1773.09694158768 -0.000000000023 -1773.09694158769 -0.000000000005 -1773.09694159 18 1.768113600783e+03 -7.236365698143e+03 2.167946552413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.45401087e-03 -1.92065010e+00 1.18419440e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013879183 0.005236660 0.022892605 0.013831421 0.005015944 -0.022954645 -0.000202458 0.082228618 -0.000504666 0.002955349 -0.008727301 -0.006600109 -0.002925390 -0.008653914 0.006714367 0.007927642 -0.024065239 -0.018129253 -0.007814467 -0.023880436 0.018421248 0.000017241 0.003741953 -0.004092705 -0.000034072 0.003789627 0.004037003 0.003274365 -0.001106194 0.002437509 -0.003268286 -0.001153673 -0.002422541 -0.009057698 0.003819483 -0.005329283 0.009034675 0.003932916 0.005286653 -0.000682431 -0.006810585 0.008957253 0.000723699 -0.006916549 -0.008867876 -0.009219671 -0.003586543 0.002771359 0.009239362 -0.003581334 -0.002736397 0.000083764 -0.027186191 0.000162788 -0.011029869 0.002959651 0.000897335 -0.001254115 0.003242448 0.003766904 0.011024644 0.003029234 -0.000932381 0.001243982 0.003204064 -0.003801951 0.001248703 0.002728547 -0.003576427 -0.001260725 0.002767319 0.003541155 0.005184941 -0.001324259 0.001909340 -0.005176530 -0.001372166 -0.001892266 -0.003591146 0.001119993 -0.002134355 0.003583708 0.001164784 0.002119532 -0.000434074 -0.002989743 0.003357700 0.000448219 -0.003029452 -0.003321081 -0.004357534 -0.001801515 0.001289475 0.004365934 -0.001796148 -0.001266290 0.082228618 0.011433157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1773.12747191364 -1773.12800193518 -0.000530021534 -1773.12800261393 -0.000000678747 -1773.12800272764 -0.000000113713 -1773.12816184490 -0.000159117262 -1773.12816136144 0.000000483461 -1773.12816182048 -0.000000459041 -1773.12816213485 -0.000000314371 -1773.12816219413 -0.000000059277 -1773.12816219574 -0.000000001610 -1773.12816219584 -0.000000000098 -1773.12816219586 -0.000000000026 -1773.12816219584 0.000000000023 -1773.12816220 13 1.766796367126e+03 -7.160223391159e+03 2.130772080309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.112402 -88.112394 -88.062283 -9.997255 -9.948733 -9.948725 -9.932614 -9.932594 -9.918968 -9.918948 -9.917644 -9.917636 -9.917314 -9.917307 -9.916943 -9.916941 -9.916582 -9.916578 -7.712790 -7.712767 -7.663920 -5.735982 -5.735971 -5.730384 -5.730378 -5.723202 -5.723195 -5.686632 -5.682177 -5.673995 -0.796184 -0.792145 -0.777261 -0.732258 -0.720883 -0.685615 -0.685570 -0.675221 -0.668039 -0.613572 -0.610418 -0.558095 -0.557966 -0.539472 -0.534868 -0.474090 -0.471139 -0.469499 -0.435821 -0.430692 -0.424373 -0.419367 -0.415540 -0.389372 -0.386017 -0.385210 -0.379329 -0.376713 -0.373057 -0.349625 -0.339720 -0.334754 -0.320818 -0.319359 -0.315840 -0.313687 -0.309511 -0.308404 -0.274888 -0.238827 -0.238756 -0.237259 -0.234393 -0.224407 -0.210106 -0.187077 -0.105751 -0.064911 -0.058157 -0.049047 -0.047631 -0.031853 -0.000862 0.005247 0.054112 0.069857 0.085885 0.086491 0.089699 0.104909 0.110371 0.116027 0.122195 0.124284 0.130230 0.130389 0.140320 0.142014 0.143695 0.148177 0.154280 0.167319 0.168207 0.199624 0.206258 0.209357 0.222332 0.230961 0.246128 0.252979 0.255739 0.262009 0.275725 0.279535 0.282715 0.288374 0.293519 0.296494 0.315220 0.321682 0.324487 0.324528 0.339538 0.343351 0.344061 0.348809 0.352501 0.356173 0.357433 0.363152 0.365122 0.377860 0.378154 0.385798 0.391850 0.393739 0.402849 0.402973 0.414263 0.416281 0.427064 0.434224 0.435415 0.444948 0.452796 0.475222 0.478788 0.484997 0.499472 0.500864 0.529391 0.544574 0.555851 0.559261 0.584620 0.595568 0.600915 0.601912 0.603175 0.613989 0.616182 0.616747 0.639805 0.643179 0.650916 0.667603 0.691522 0.700255 0.723397 0.732857 0.772634 0.778777 0.823050 0.823373 0.847753 0.868867 0.899924 0.903483 0.908228 0.917971 0.934855 0.946123 0.946977 0.971953 1.021276 1.026411 1.040635 1.054945 1.090199 1.107824 1.136508 1.142938 1.155063 1.170040 1.210093 1.222704 1.285329 1.289633 1.303139 1.314591 1.470372 1.471260 5.108064 5.108139 5.114596 5.133484 5.150078 5.158981 5.171532 5.192334 5.240052 7.242747 7.439362 7.447744 22.286753 22.333842 22.411983 22.508199 22.513245 22.541338 22.541902 22.596046 22.611654 22.646904 22.656894 22.666091 22.682758 22.762256 22.766418 191.451208 191.688064 191.690749 121.096063 121.096091 121.096166 15.957693 15.955610 15.956443 15.955156 15.955825 15.954971 15.955016 15.955910 15.955943 15.956184 15.956184 15.954915 15.955109 15.955981 15.955990 18.393537 18.393515 18.391610 17.453616 17.453765 17.462517 17.462518 17.472215 17.472216 17.451251 17.461475 17.471173 1.564305 1.489720 1.789912 1.667867 1.626307 1.608518 1.607585 2.040157 1.976025 1.947525 1.828000 1.429089 1.432349 1.485380 1.476572 1.150426 1.903232 1.026117 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74113 1.22721 0.97941 1.00681 1.09177 0.84958 1.80141 1.79400 1.79764 0.21071 0.21134 0.21136 0.73284 0.64606 0.68408 0.68882 0.42324 0.58116 0.74113 1.22721 0.97942 1.00680 1.09178 0.84966 1.80128 1.79414 1.79762 0.21073 0.21131 0.21137 0.73120 0.64796 0.68377 0.68551 0.42679 0.58104 0.74107 1.22732 0.97787 1.00939 1.07423 0.90999 1.80486 1.79009 1.80017 0.21054 0.21286 0.21154 0.77227 0.58509 0.70751 0.81698 0.25675 0.74573 1.17440 0.81398 0.75383 0.39046 0.88467 0.84578 0.85268 -0.21770 -0.00030 -0.02034 1.17440 0.81398 0.75380 0.39074 0.88462 0.84826 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1.17476 0.81392 0.77664 0.74557 0.77851 0.91674 0.78702 0.30266 0.19827 0.29070 0.51226 0.22595 0.50468 0.20672 0.51231 0.22596 0.50465 0.20651 0.51462 0.24177 0.51462 0.24164 0.51592 0.25099 0.51592 0.25102 0.51543 0.25377 0.51543 0.25377 0.51563 0.25457 0.51563 0.25456 0.51541 0.25197 0.51541 0.25197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S S C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.321444 0.321282 0.145748 0.522548 0.521854 -0.812600 -0.811964 -0.355365 -0.354901 -0.403332 -0.403839 -0.220488 -0.220517 -0.219503 -0.219462 -0.233505 -0.233507 -0.784801 0.261794 0.288592 0.261725 0.288835 0.243606 0.243744 0.233094 0.233058 0.230804 0.230807 0.229804 0.229810 0.232618 0.232618 0.00000 6.45944832e-03 -1.95858284e+00 8.46013267e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0164 -4.9782 0.0215 4.9783 -104.4140 -140.9642 -127.5442 0.1416 0.6693 0.0450 19.8935 -16.6568 -3.2367 0.1416 0.6693 0.0450 1.0589 -237.6848 0.9643 1.1504 -78.4024 -0.2813 -0.3637 -78.0904 0.4474 49.6149 -7920.3564 -2503.6166 -787.1149 0.5204 553.4475 -5.5482 4.6437 637.9493 2.7420 -1978.9430 -1687.6706 -488.6624 1.2072 178.7830 -1.4898 0 -1773.1281622 2.234E-9 1.246E-5 14.7903067,-12.3838952,-2.4064114,0.1052428,0.4976297,0.03342 C01 [X(C15H14S3)] 0.0064594 -1.9585828 0.0084601 @ 0.000016780 0.000039983 0.000005330 -0.000020393 0.000033076 -0.000005321 -0.000000784 -0.000013772 0.000000153 0.000031068 -0.000011364 0.000012829 -0.000033110 -0.000012968 -0.000010147 -0.000051314 -0.000031396 -0.000011432 0.000056675 -0.000021880 0.000005727 0.000001430 0.000000844 -0.000001781 -0.000001394 0.000002061 0.000000048 -0.000006855 0.000006451 0.000000575 0.000005347 0.000003688 0.000003217 -0.000005357 -0.000003309 0.000004536 0.000004823 -0.000003510 -0.000004133 0.000009500 -0.000001894 -0.000004416 -0.000007798 -0.000001864 0.000004323 -0.000003468 0.000009524 -0.000003930 0.000003941 0.000008213 0.000004543 0.000002507 -0.000001670 -0.000001901 0.000005836 -0.000000596 -0.000009149 0.000007041 0.000000432 -0.000000492 -0.000007162 -0.000000146 0.000007480 -0.000007240 -0.000002276 0.000002261 -0.000002582 0.000000462 0.000000705 0.000002874 0.000002115 -0.000001456 -0.000001533 0.000001404 0.000003442 0.000002221 -0.000000055 -0.000002536 0.000003424 0.000001088 0.000000151 -0.000003550 0.000002320 -0.000000727 0.000000323 0.000000905 0.000001045 -0.000001067 -0.000000836 0.000000150 0.000002033 -0.000002517 0.000004185 -0.000002214 -0.000002511 -0.000003282 276.35549999999984 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:32SSS1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2s3;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000233929 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.35549999999984 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:32SSS1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2s3;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17801.inp" -scrdir="/scratch/" chk=000233929-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233929 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 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000050 0.070110 0.030382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.905698e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.5267811873 232 524 232 76 76 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.35549999999984 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:32SSS1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2s3;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.159250 0.000000 3.037751 3.037696 0.000000 2.833468 4.791233 5.392732 0.000000 4.794438 2.832964 5.396609 6.243914 0.000000 1.946598 3.420490 4.510013 1.505737 4.754915 0.000000 3.420385 1.946563 4.510129 4.755089 1.505782 3.258468 0.000000 3.514496 5.235322 5.442609 1.420312 7.146973 2.542732 5.653671 0.000000 5.244052 3.510938 5.447027 7.153471 1.420312 5.658601 2.542828 8.068031 0.000000 3.738199 5.957762 6.567712 1.419014 6.984255 2.538359 5.562949 2.445732 7.861111 0.000000 5.957739 3.740340 6.573339 6.977418 1.419002 5.557433 2.538312 7.846919 2.445741 7.683723 0.000000 4.744047 6.641993 6.635523 2.457921 8.517881 3.838949 7.024181 1.410623 9.443812 2.823290 9.184610 0.000000 6.651073 4.741123 6.642023 8.523208 2.457899 7.028001 3.839012 9.441930 1.410615 9.198446 2.823287 10.820195 0.000000 4.914067 7.227892 7.587722 2.460058 8.384475 3.838838 6.954060 2.825912 9.270081 1.413000 9.048398 2.447187 10.610820 0.000000 7.229919 4.915502 7.595193 8.378653 2.460054 6.949507 3.838831 9.256146 2.825930 9.050114 1.413015 10.597160 2.447191 10.420449 0.000000 5.333850 7.523371 7.620292 2.842991 9.068963 4.348713 7.589792 2.449692 9.984843 2.448345 9.725845 1.415737 11.353401 1.413644 11.128899 0.000000 7.529329 5.333094 7.628115 9.068709 2.842968 7.589400 4.348735 9.976588 2.449699 9.733979 2.448337 11.346228 1.415749 11.136106 1.413630 11.877880 0.000000 1.822981 1.823062 1.684665 4.135769 4.138798 3.001447 3.001578 4.488078 4.492558 5.294730 5.297804 5.823761 5.829153 6.468197 6.472525 6.694969 6.700261 0.000000 2.500713 3.706938 5.189804 2.174575 4.315666 1.100515 2.919539 3.448910 5.249125 2.670152 5.056670 4.617970 6.567978 4.072091 6.418064 4.869303 7.072410 3.575512 0.000000 2.463214 2.789385 4.313402 2.187539 4.438969 1.103000 2.982416 2.759905 5.470893 3.402433 5.102126 4.135632 6.797616 4.592460 6.506927 4.887019 7.244092 2.804922 1.806814 0.000000 3.701034 2.501236 5.187530 4.309677 2.174426 2.913304 1.100497 5.238025 3.449332 5.056553 2.669188 6.558059 4.618185 6.416909 4.071357 7.066802 4.869044 3.572546 2.453510 2.555540 0.000000 2.793109 2.463153 4.312953 4.447909 2.187752 2.989406 1.103010 5.476411 2.761486 5.115395 3.401571 6.804702 4.136792 6.520069 4.591917 7.254570 4.887292 2.805975 2.567378 3.085552 1.806758 0.000000 3.468072 4.697558 4.796206 2.179825 6.923426 2.748626 5.468890 1.096539 7.828866 3.439119 7.618625 2.177252 9.183993 3.922398 9.007697 3.443279 9.713779 3.997792 3.792412 2.589080 5.141454 5.423789 0.000000 4.709796 3.462133 4.798490 6.935363 2.179772 5.478120 2.748676 7.835127 1.096524 7.638039 3.439081 9.192655 2.177285 9.027476 3.922400 9.728625 3.443305 4.001961 5.156537 5.422070 3.793171 2.591776 7.605693 0.000000 3.869029 6.038550 6.863305 2.180170 6.622857 2.743897 5.302499 3.440534 7.448293 1.097055 7.316006 3.920344 8.736249 2.177703 8.626651 3.441204 9.266676 5.483110 2.433488 3.706766 4.807024 4.760001 4.346136 7.245267 0.000000 6.034605 3.873162 6.868225 6.610172 2.180153 5.292482 2.743780 7.428371 3.440533 7.309289 1.097053 8.715978 3.920339 8.617661 2.177726 9.251394 3.441202 5.484916 4.801969 4.744080 2.431866 3.705182 7.221032 4.346073 6.999060 0.000000 5.485618 7.192259 6.974243 3.448492 9.276133 4.715737 7.794066 2.174583 10.201723 3.918811 9.922155 1.095523 11.572905 3.440381 11.329531 2.180477 12.090649 6.361354 5.578307 4.850580 7.351945 7.641331 2.504828 9.945798 5.015866 9.433324 0.000000 7.203919 5.481527 6.980753 9.284938 3.448478 7.800388 4.715827 10.203559 2.174581 9.939958 3.918808 11.577184 1.095523 11.347822 3.440377 12.102552 2.180480 6.367208 7.364219 7.636028 5.578745 4.852210 9.940476 2.504902 9.457333 5.015861 12.327001 0.000000 5.744189 8.132498 8.525400 3.450224 9.055513 4.714084 7.679549 3.921481 9.912540 2.177087 9.695029 3.441432 11.221071 1.095573 11.032197 2.179698 11.736194 7.383750 4.761622 5.531228 7.125172 7.185044 5.017961 9.671362 2.504705 9.269215 4.347691 11.940007 0.000000 8.132807 5.746711 8.533502 9.046038 3.450221 7.672416 4.714056 9.894442 3.921498 9.692796 2.177103 11.202519 3.441438 11.027661 1.095572 11.723975 2.179688 7.387932 7.123454 7.170121 4.760637 5.530302 9.647692 5.017961 9.274629 2.504739 11.916473 4.347686 11.620764 0.000000 6.374644 8.595259 8.576189 3.938618 10.160372 5.444339 8.683678 3.442157 11.077672 3.441917 10.798077 2.181910 12.445748 2.180495 12.200127 1.095627 12.964457 7.734165 5.944952 5.962836 8.145095 8.342908 4.347871 10.812144 4.346768 10.297897 2.512699 13.191441 2.512995 12.775001 0.000000 8.601803 6.373856 8.584882 10.160071 3.938597 8.683251 5.444362 11.068995 3.442160 10.806538 3.441914 12.438105 2.181919 12.207708 2.180480 12.964404 1.095629 7.739893 8.150625 8.332133 5.944686 5.963120 10.796601 4.347907 10.313792 4.346773 13.178718 2.512695 12.787966 2.512983 14.049335 0.000000 C15H14S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.35549999999984 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,6,7,4,5,18,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.1/rA:32SSS1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s1s4;s2s5;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s1s2s3;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5382575 0.1362865 0.1170935 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= 11026 NPrTT= 53718 LenC2= 8989 LenP2D= 27194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.13D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1772.85549642203 -1772.87668966027 -0.021193238234 -1773.02476140872 -0.148071748449 -1772.32538646345 0.699374945268 -1773.05544736892 -0.730060905472 -1773.12137958184 -0.065932212914 -1773.12785952035 -0.006479938513 -1773.12801528178 -0.000155761431 -1773.12811500460 -0.000099722823 -1773.12811999209 -0.000004987488 -1773.12818459679 -0.000064604704 -1773.12818468173 -0.000000084934 -1773.12818451962 0.000000162112 -1773.12818483319 -0.000000313570 -1773.12818486354 -0.000000030352 -1773.12818486401 -0.000000000468 -1773.12818486406 -0.000000000058 -1773.12818486404 0.000000000023 -1773.12818486 18 1.766796125111e+03 -7.160222700051e+03 2.130771608890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604166. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 7.71D+02 1.95D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 4.18D+02 5.87D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 4.30D+00 2.63D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 5.00D-03 9.44D-03. 76 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 1.78D-06 1.30D-04. 18 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 1.92D-10 1.34D-06. 2 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 1.88D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.494 -0.049 228.775 -4.618 0.074 144.537 519.628 -0.083 552.127 -21.302 0.442 306.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1924.600S 2017-12-19T00:56:40.000+01:00 -88.11241 -88.11240 -88.06229 -9.99726 -9.94873 -9.94873 -9.93262 -9.93260 -9.91897 -9.91895 -9.91765 -9.91764 -9.91732 -9.91731 -9.91695 -9.91695 -9.91659 -9.91658 -7.71280 -7.71277 -7.66392 -5.73599 -5.73597 -5.73039 -5.73038 -5.72321 -5.72320 -5.68664 -5.68218 -5.67400 -0.79618 -0.79214 -0.77726 -0.73226 -0.72088 -0.68562 -0.68557 -0.67522 -0.66804 -0.61357 -0.61042 -0.55810 -0.55797 -0.53947 -0.53487 -0.47409 -0.47114 -0.46949 -0.43582 -0.43070 -0.42437 -0.41937 -0.41554 -0.38937 -0.38602 -0.38522 -0.37933 -0.37672 -0.37306 -0.34963 -0.33973 -0.33476 -0.32082 -0.31936 -0.31584 -0.31369 -0.30951 -0.30841 -0.27489 -0.23883 -0.23876 -0.23726 -0.23439 -0.22441 -0.21011 -0.18708 -0.10575 -0.06492 -0.05816 -0.04905 -0.04763 -0.03185 -0.00087 0.00524 0.05412 0.06985 0.08588 0.08648 0.08970 0.10490 0.11035 0.11602 0.12219 0.12428 0.13023 0.13038 0.14032 0.14201 0.14369 0.14817 0.15427 0.16732 0.16820 0.19961 0.20625 0.20934 0.22232 0.23096 0.24610 0.25297 0.25571 0.26196 0.27570 0.27952 0.28267 0.28832 0.29349 0.29648 0.31523 0.32168 0.32448 0.32452 0.33956 0.34336 0.34408 0.34880 0.35249 0.35618 0.35744 0.36314 0.36513 0.37783 0.37813 0.38578 0.39186 0.39372 0.40282 0.40293 0.41427 0.41629 0.42706 0.43421 0.43541 0.44493 0.45280 0.47520 0.47878 0.48500 0.49946 0.50085 0.52938 0.54456 0.55582 0.55925 0.58463 0.59557 0.60091 0.60192 0.60319 0.61400 0.61618 0.61673 0.63987 0.64317 0.65099 0.66761 0.69151 0.70026 0.72339 0.73283 0.77261 0.77878 0.82305 0.82335 0.84774 0.86887 0.89991 0.90349 0.90823 0.91798 0.93485 0.94611 0.94696 0.97194 1.02127 1.02641 1.04065 1.05495 1.09013 1.10777 1.13651 1.14294 1.15506 1.17004 1.21008 1.22269 1.28533 1.28962 1.30313 1.31457 1.47038 1.47126 5.10807 5.10814 5.11459 5.13348 5.15007 5.15898 5.17153 5.19230 5.24002 7.24274 7.43936 7.44774 22.28675 22.33384 22.41198 22.50819 22.51324 22.54134 22.54190 22.59604 22.61165 22.64690 22.65689 22.66609 22.68275 22.76225 22.76641 191.45120 191.68806 191.69074 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S S C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.321484 0.321328 0.145791 0.522429 0.521752 -0.812606 -0.811993 -0.355394 -0.354951 -0.403229 -0.403733 -0.220375 -0.220405 -0.219633 -0.219596 -0.233473 -0.233471 -0.784878 0.261792 0.288596 0.261728 0.288846 0.243665 0.243806 0.233050 0.233013 0.230768 0.230771 0.229855 0.229864 0.232601 0.232598 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 S S S C C C C C C C C C C C C C C C 0.321484 0.321328 0.145791 0.522429 0.521752 -0.262218 -0.261419 -0.111728 -0.111145 -0.170179 -0.170720 0.010393 0.010367 0.010221 0.010267 -0.000873 -0.000873 -0.784878 0.00000 -2.06332364e-03 -1.95848267e+00 -3.33404876e-03 3.25493637e+02 -4.90869846e-02 2.28775470e+02 -4.61832324e+00 7.39011651e-02 1.44537384e+02 -5.9029 -5.2627 -0.0024 -0.0019 -0.0016 6.3079 16.1370 18.2304 25.2852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1154 17.7961 25.1535 27.8342 43.5174 47.2343 100.3404 102.4376 113.5526 150.5910 210.3077 235.3773 289.9840 299.9042 345.2262 354.8591 402.1066 402.1698 434.6506 447.1978 473.9627 476.4067 544.1786 552.5913 607.4126 613.4764 617.0182 619.8204 700.7362 700.9643 768.4203 772.4482 774.1869 807.2138 809.8918 851.9565 852.1448 891.1763 892.6273 928.7914 929.1698 978.6746 978.7301 989.5444 989.6666 998.8442 998.9442 1001.8548 1026.3851 1026.5521 1074.5110 1076.5506 1129.5800 1134.8593 1174.4260 1174.4482 1189.6622 1189.8811 1218.7766 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