Gaussian 09 GINC-KIMIK2024 CBGUSER 000283728 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.17199999999997 0 1 AuxInfo=1/0/N:9,11,7,10,5,3,2,4,6,8,1/CRV:2.3,4.3/rA:31SCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s7;s1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23517.inp" -scrdir="/scratch/" chk=000283728.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 000283728 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 8 10 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 24 25 26 27 28 11 29 30 31 1.8259 1.7612 1.5347 1.5345 1.1074 1.1074 1.5345 1.1071 1.1071 1.5369 1.1072 1.1072 1.5353 1.107 1.107 1.5238 1.11 1.11 1.5271 1.1076 1.1076 1.1049 1.1049 1.0959 1.0959 1.0957 1.3279 1.0874 1.0826 1.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 8 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 1 1 1 6 6 24 7 7 7 26 26 27 1 1 11 10 10 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 11 29 29 30 31 31 102.9601 111.3994 109.8462 109.8454 109.9232 109.9231 105.7493 111.3924 109.8966 109.8957 109.8483 109.8476 105.8091 111.2276 109.8353 109.8355 109.9466 109.9453 105.9132 111.487 109.9762 109.9758 109.7717 109.7705 105.6974 110.8472 109.5594 109.5616 110.5002 110.4968 105.7468 111.7002 109.8656 109.8646 109.6996 109.6985 105.8441 106.1196 110.1608 110.1601 111.4768 111.4748 107.4753 111.6193 111.618 111.1891 107.359 107.4115 107.4135 118.8431 117.2882 123.8687 122.8911 124.4084 112.7005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 10 10 10 8 8 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 29 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 6 24 25 11 29 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 30 31 30 31 -179.9797 59.2171 -59.1792 179.9846 -0.0201 -179.9914 -58.014 58.0327 -57.9491 64.0283 -179.9251 57.967 179.9444 -64.0089 -179.9887 58.0618 -58.0406 58.0136 -63.9359 179.9617 -57.992 -179.9415 63.9561 -179.9999 58.0013 -58.0027 57.9947 -64.0041 179.9919 -57.9961 -179.995 64.001 -179.9716 57.8209 -57.7667 -58.0867 179.7058 64.1182 58.1442 -64.0634 -179.651 179.9945 -58.031 58.0221 -57.8886 64.0859 -179.861 57.8789 179.8534 -64.0935 -179.959 -60.0096 60.0934 -58.3017 61.6477 -178.2494 58.3832 178.3327 -61.5644 60.0191 -60.1315 179.943 -62.0509 177.7986 57.8731 -177.913 61.9365 -57.989 179.9938 -0.0025 -0.0012 -179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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= 6105 NPrTT= 29210 LenC2= 5181 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.64D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00277 0.00299 0.00307 0.00309 0.00310 0.00407 0.00451 0.00883 0.02384 0.03043 0.03043 0.03414 0.03419 0.03430 0.03458 0.03483 0.03602 0.04770 0.04772 0.04776 0.04799 0.04821 0.04859 0.05050 0.05056 0.05485 0.05567 0.08222 0.08325 0.08394 0.08402 0.08423 0.08424 0.10365 0.12115 0.12205 0.12247 0.12261 0.12275 0.12276 0.13476 0.13609 0.16000 0.16000 0.16002 0.16025 0.16200 0.18727 0.21903 0.21907 0.21908 0.21910 0.21925 0.22063 0.22544 0.23425 0.27449 0.28861 0.28954 0.29001 0.29013 0.29281 0.29625 0.30133 0.32270 0.32595 0.32655 0.32856 0.32860 0.32880 0.32887 0.32901 0.32905 0.32908 0.32917 0.32922 0.33069 0.33150 0.33847 0.34135 0.34226 0.34395 0.35357 0.35793 0.36086 0.60878 RFO step: Lambda=-3.13409427D-06. 1 2 3 0.00105783 0.00000120 0.00000000 0.00000173 0.00000147 0.00000147 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 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 A54 A55 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 D71 D72 3.58548 3.44107 2.92049 2.92130 2.09749 2.09746 2.92049 2.09825 2.09827 2.92404 2.09756 2.09758 2.92155 2.09819 2.09818 2.90642 2.09400 2.09404 2.91805 2.09629 2.09632 2.08688 2.08686 2.09124 2.09123 2.08948 2.56327 2.07449 2.06960 2.07022 1.73333 1.97521 1.90745 1.90747 1.90727 1.90730 1.85529 1.97712 1.90757 1.90766 1.90650 1.90650 1.85448 1.96804 1.90643 1.90644 1.91099 1.91119 1.85746 1.97725 1.90835 1.90837 1.90593 1.90587 1.85402 1.95376 1.91108 1.91086 1.91105 1.91100 1.86390 1.97144 1.90491 1.90487 1.91213 1.91213 1.85467 1.91308 1.88351 1.88346 1.93680 1.93673 1.90872 1.93650 1.93648 1.94671 1.87782 1.88179 1.88180 2.17086 1.99448 2.11784 2.09657 2.14007 2.04654 3.14139 1.03017 -1.03070 3.14042 -0.00147 3.14147 -1.01159 1.01128 -1.01198 1.11814 3.14101 1.01168 -3.14138 -1.11851 3.14061 1.01171 -1.01341 1.01078 -1.11812 3.13995 -1.01269 -3.14159 1.11648 3.14149 1.01143 -1.01171 1.01077 -1.11929 3.14075 -1.01086 -3.14092 1.11912 3.14121 1.01850 -1.01949 -1.01565 -3.13836 1.10683 1.01472 -1.10799 3.13720 -3.14151 -1.00994 1.01013 -1.01011 1.12147 3.14154 1.01029 -3.14132 -1.12125 3.13985 -1.06467 1.06130 -1.02061 1.05805 -3.09917 1.01745 3.09611 -1.06111 1.04364 -1.04288 -3.14122 -1.08388 3.11278 1.01445 -3.11208 1.08458 -1.01375 3.14114 -0.00030 -0.00013 -3.14158 0.00080 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0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00138 0.00045 -0.00005 0.00005 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 0.00006 -0.00007 -0.00007 -0.00004 -0.00005 -0.00005 -0.00018 -0.00007 -0.00007 0.00000 -0.00005 -0.00005 -0.00018 -0.00018 -0.00013 -0.00013 -0.00014 -0.00031 -0.00003 -0.00020 -0.00031 -0.00163 -0.00007 0.00005 0.00005 0.00000 0.00000 -0.00002 -0.00009 0.00004 0.00003 0.00004 0.00004 -0.00005 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00012 0.00005 0.00005 0.00003 0.00003 -0.00002 -0.00022 0.00004 0.00004 -0.00001 -0.00001 0.00017 -0.00012 0.00006 0.00006 -0.00003 -0.00003 0.00007 0.00035 -0.00122 -0.00121 0.00057 0.00057 0.00084 -0.00006 -0.00006 -0.00006 0.00000 0.00010 0.00010 0.00080 -0.00104 0.00024 -0.00099 -0.00021 0.00121 -0.00001 -0.00018 0.00016 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00003 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00004 0.00008 -0.00017 -0.00003 0.00009 -0.00016 -0.00004 0.00008 -0.00017 0.00002 -0.00006 0.00009 0.00001 -0.00007 0.00008 0.00002 -0.00006 0.00009 -0.00008 -0.00100 0.00083 -0.00018 -0.00110 0.00073 0.00002 -0.00091 0.00093 0.00001 0.00010 0.00006 0.00004 0.00013 0.00008 -0.00002 0.00007 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00300 -0.00079 -0.00008 -0.00018 0.00000 0.00000 -0.00001 -0.00007 -0.00007 0.00016 -0.00001 0.00000 -0.00007 -0.00008 -0.00008 -0.00184 0.00008 0.00008 -0.00001 -0.00003 -0.00003 -0.00009 -0.00009 -0.00015 -0.00015 -0.00009 -0.00007 -0.00027 0.00001 -0.00031 0.00147 -0.00003 0.00007 0.00007 0.00001 0.00001 -0.00013 -0.00003 0.00009 0.00009 -0.00003 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-0.00024 -0.00052 0.00004 -0.00026 -0.00054 0.00002 -0.00024 -0.00052 0.00004 0.00006 0.00014 -0.00001 0.00015 0.00023 0.00007 -0.00002 0.00006 -0.00010 -0.00044 -0.00181 0.00091 -0.00048 -0.00185 0.00087 -0.00039 -0.00176 0.00096 0.00032 0.00024 0.00028 0.00020 0.00012 0.00016 0.00044 0.00036 0.00041 0.00017 0.00009 0.00003 -0.00006 3.58987 3.44072 2.92036 2.92117 2.09743 2.09740 2.92044 2.09813 2.09815 2.92426 2.09749 2.09751 2.92143 2.09807 2.09805 2.90440 2.09401 2.09405 2.91804 2.09622 2.09625 2.08661 2.08660 2.09095 2.09095 2.08925 2.56289 2.07419 2.06941 2.06959 1.73317 1.97511 1.90756 1.90759 1.90728 1.90731 1.85514 1.97699 1.90769 1.90778 1.90651 1.90652 1.85435 1.96781 1.90655 1.90657 1.91096 1.91118 1.85750 1.97726 1.90839 1.90841 1.90597 1.90591 1.85384 1.95399 1.91078 1.91056 1.91132 1.91126 1.86372 1.97145 1.90500 1.90496 1.91214 1.91214 1.85446 1.91395 1.88151 1.88148 1.93770 1.93761 1.90989 1.93663 1.93659 1.94692 1.87776 1.88158 1.88160 2.17171 1.99243 2.11905 2.09648 2.14034 2.04637 3.14108 1.02948 -1.03063 3.14062 -0.00114 3.14143 -1.01161 1.01122 -1.01200 1.11814 3.14097 1.01161 -3.14143 -1.11860 3.14039 1.01160 -1.01370 1.01048 -1.11831 3.13958 -1.01281 3.14158 1.11628 3.14148 1.01134 -1.01163 1.01069 -1.11946 3.14076 -1.01079 -3.14093 1.11928 3.14097 1.01798 -1.01945 -1.01591 -3.13890 1.10685 1.01448 -1.10851 3.13725 -3.14145 -1.00980 1.01012 -1.00996 1.12170 -3.14157 1.01027 -3.14126 -1.12135 3.13941 -1.06648 1.06220 -1.02109 1.05620 -3.09830 1.01705 3.09435 -1.06015 1.04396 -1.04264 -3.14093 -1.08368 3.11290 1.01461 -3.11164 1.08494 -1.01334 3.14131 -0.00021 -0.00010 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000800 0.000096 0.004727 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.655702e-06 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 8 10 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 24 25 26 27 28 11 29 30 31 1.8974 1.8209 1.5455 1.5459 1.1099 1.1099 1.5455 1.1103 1.1104 1.5473 1.11 1.11 1.546 1.1103 1.1103 1.538 1.1081 1.1081 1.5442 1.1093 1.1093 1.1043 1.1043 1.1066 1.1066 1.1057 1.3564 1.0978 1.0952 1.0955 -DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 A54 A55 8 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 1 1 1 6 6 24 7 7 7 26 26 27 1 1 11 10 10 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 11 29 29 30 31 31 99.3127 113.1713 109.2887 109.2902 109.2787 109.2804 106.3004 113.2804 109.2956 109.3007 109.2346 109.2346 106.2541 112.7602 109.2305 109.2312 109.4915 109.5032 106.4247 113.2883 109.3404 109.3414 109.2018 109.1982 106.2274 111.9424 109.4969 109.4844 109.4954 109.492 106.7936 112.9555 109.1435 109.1411 109.5572 109.557 106.265 109.6112 107.9171 107.9142 110.9707 110.9664 109.3615 110.9534 110.952 111.5383 107.5913 107.8185 107.8193 124.381 114.2755 121.3435 120.1248 122.6172 117.258 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 D71 10 10 10 8 8 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 8 8 8 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 6 24 25 11 29 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 26 27 28 30 31 30 179.9882 59.0245 -59.055 179.9328 -0.0843 179.993 -57.9597 57.942 -57.9823 64.065 179.9666 57.9651 -179.9876 -64.086 179.9436 57.9666 -58.0641 57.9134 -64.0636 179.9057 -58.023 180.0001 63.9694 179.9939 57.9507 -57.9668 57.9126 -64.1306 179.9519 -57.9181 -179.9614 64.1211 179.978 58.3558 -58.4127 -58.1924 -179.8145 63.4169 58.1392 -63.483 179.7484 -179.9955 -57.8651 57.8762 -57.875 64.2554 -180.0032 57.8854 -179.9842 -64.2429 179.9002 -61.0011 60.8078 -58.4767 60.6219 -177.5692 58.2954 177.394 -60.7971 59.7961 -59.7528 -179.9784 -62.1019 178.3492 58.1236 -178.3093 62.1419 -58.0837 179.9741 -0.0173 -0.0076 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.17199999999997 AuxInfo=1/0/N:9,11,7,10,5,3,2,4,6,8,1/CRV:2.3,4.3/rA:31SCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s7;s1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.210973 0.000000 6.573185 1.534668 0.000000 4.101659 1.534516 2.535438 0.000000 7.743602 2.535314 1.534493 3.900059 0.000000 2.683448 2.534724 3.900759 1.536947 5.070036 0.000000 9.081562 3.901660 2.537235 5.072673 1.535266 6.398906 0.000000 1.825923 3.884596 5.055563 2.520125 6.381569 1.523784 7.592796 0.000000 10.276767 5.069641 3.897431 6.395076 2.534332 7.604365 1.527099 8.898573 0.000000 1.761247 6.640630 7.861829 5.326567 9.162965 4.135785 10.398960 2.806860 11.689450 0.000000 2.668669 7.817541 9.100849 6.573099 10.351775 5.285199 11.633641 4.069694 12.885299 1.327898 0.000000 5.291594 1.107362 2.176088 2.176941 2.765740 2.765675 4.194760 4.180202 5.189197 6.810920 7.918643 0.000000 5.291187 1.107374 2.176087 2.176949 2.765876 2.765506 4.194844 4.180390 5.189291 6.811001 7.918612 1.765847 0.000000 6.781336 2.176541 1.107104 2.767086 2.175767 4.196186 2.768169 5.176160 4.190129 7.946295 9.212207 2.539896 3.093450 0.000000 6.781114 2.176544 1.107123 2.767228 2.175773 4.196157 2.768178 5.176453 4.190076 7.946503 9.212305 3.093455 2.539758 1.766138 0.000000 4.426692 2.175672 2.766498 1.107170 4.193843 2.179233 5.192155 2.753287 6.577588 5.449859 6.725800 2.539408 3.093544 2.535809 3.090846 0.000000 4.426424 2.175675 2.766333 1.107170 4.193826 2.179217 5.192051 2.753725 6.577528 5.450130 6.725953 3.093536 2.539552 3.090346 2.535775 1.767441 0.000000 7.799059 2.767974 2.177308 4.195756 1.106974 5.190446 2.175367 6.566711 2.765775 9.288056 10.429253 2.536048 3.090081 2.540585 3.093719 4.394765 4.736380 0.000000 7.798877 2.767986 2.177314 4.195854 1.106988 5.190432 2.175363 6.566948 2.765686 9.288242 10.429349 3.089878 2.536198 3.093717 2.540567 4.736484 4.394984 1.764623 0.000000 2.845227 2.760198 4.188651 2.176408 5.182051 1.110047 6.574726 2.176893 7.677146 4.412887 5.442397 3.084063 2.526554 4.732298 4.389365 3.095406 2.540072 5.362528 5.062748 0.000000 2.845952 2.759798 4.188521 2.176437 5.181648 1.110048 6.574493 2.176851 7.676779 4.413060 5.442643 2.526309 3.083129 4.389649 4.732160 2.540492 3.095413 5.062352 5.361828 1.770089 0.000000 9.234051 4.196607 2.769133 5.193118 2.177034 6.583903 1.107593 7.674366 2.167741 10.463683 11.721669 4.395107 4.736910 2.537885 3.092309 5.073692 5.372557 2.539306 3.093026 6.934526 6.705057 0.000000 9.233810 4.196545 2.769049 5.193100 2.177026 6.583808 1.107599 7.674469 2.167732 10.463748 11.721658 4.736778 4.395087 3.092170 2.537791 5.372737 5.073566 3.093022 2.539336 6.704969 6.934216 1.767316 0.000000 2.438300 4.212125 5.213732 2.787599 6.601629 2.185271 7.712488 1.104856 9.068475 2.994740 4.270817 4.750906 4.407847 5.395943 5.096613 3.114862 2.560866 6.958670 6.729420 2.547850 3.105446 7.837623 7.634388 0.000000 2.438299 4.212244 5.214276 2.788246 6.601803 2.185255 7.712940 1.104867 9.068703 2.994397 4.270393 4.407162 4.751171 5.096886 5.397322 2.561111 3.116599 6.728910 6.959054 3.105453 2.547239 7.634748 7.838541 1.781738 0.000000 10.365039 5.233568 4.227941 6.620475 2.804120 7.730288 2.183200 9.075274 1.095942 11.832114 12.993296 5.117825 5.413872 4.421490 4.760905 6.745549 6.972925 2.581850 3.127283 7.846276 7.644129 2.537530 3.091658 9.372026 9.202792 0.000000 10.365807 5.234441 4.228442 6.621179 2.804980 7.731143 2.183181 9.076149 1.095938 11.833009 12.994198 5.414942 5.118827 4.761376 4.421450 6.973640 6.745975 3.128773 2.582713 7.645371 7.846811 3.091621 2.536757 9.203540 9.373093 1.766034 0.000000 11.211126 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13.312557 5.495693 5.199058 4.813216 4.471667 7.069987 6.842283 3.163877 2.615175 7.777406 7.978887 3.108401 2.548115 9.341513 9.510834 1.785919 0.000000 11.479683 6.098115 4.780640 7.359223 3.539896 8.664961 2.204698 9.915451 1.105707 12.748681 14.074556 6.265717 6.265616 4.937822 4.937766 7.461342 7.462051 3.819101 3.818916 8.786294 8.785813 2.530625 2.530378 10.036356 10.034328 1.787759 1.787767 0.000000 2.482856 6.620349 7.680360 5.146767 9.110367 4.250113 10.238854 2.722594 11.636180 1.097774 2.143386 6.912352 6.912110 7.657451 7.657118 5.113454 5.112576 9.326878 9.326669 4.688761 4.689223 10.218541 10.218390 2.626218 2.627631 11.842424 11.842019 12.443358 0.000000 3.822738 8.871151 10.046262 7.474905 11.420603 6.355310 12.622980 4.935601 13.977213 2.128486 1.095185 9.056236 9.057311 10.059176 10.060055 7.493126 7.493701 11.567127 11.567969 6.609953 6.608964 12.630059 12.630854 4.921975 4.921978 14.134567 14.134972 14.825818 2.477127 0.000000 3.031224 8.414771 9.764777 7.207481 10.995466 5.840398 12.333787 4.699167 13.570949 2.154528 1.095512 8.465299 8.467837 9.902215 9.904357 7.393268 7.395177 11.036223 11.038242 5.914877 5.912438 12.439616 12.441401 4.932371 4.931479 13.643748 13.645004 14.503800 3.130633 1.870449 0.000000 6.8426199 0.1687817 0.1661036 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= 149 149 149 149 149 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 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= 6105 NPrTT= 29210 LenC2= 5117 LenP2D= 16302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.71D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -790.075820068147 -790.179080212657 -0.103260144510 -790.429881819397 -0.250801606741 -790.423672507204 0.006209312193 -790.443522972888 -0.019850465684 -790.443946404833 -0.000423431945 -790.443952285346 -0.000005880513 -790.443954361512 -0.000002076166 -790.444230074224 -0.000275712712 -790.444230170403 -0.000000096179 -790.444230161101 0.000000009302 -790.444230202959 -0.000000041858 -790.444230203556 -0.000000000597 -790.444230203562 -0.000000000006 -790.444230203567 -0.000000000005 -790.444230204 15 7.876448634729e+02 -3.152244754049e+03 9.256812356815e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.42541145e-01 5.73934060e-01 6.15585485e-03 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003758580 -0.023933329 -0.000188292 -0.000196063 0.005288921 0.000059499 0.000019469 -0.005956887 -0.000049169 -0.001064581 -0.004670940 -0.000050078 0.001210603 0.005654492 0.000070869 0.007012099 0.001917715 0.000036045 0.001105030 -0.000367218 -0.000006388 0.006908310 0.011166833 0.000105001 0.005896203 0.001994017 0.000034621 0.009424730 0.009526993 0.000107790 -0.035779202 -0.002389579 -0.000117512 -0.000051646 0.000231078 -0.001858453 -0.000057867 0.000213660 0.001859173 0.000024043 0.000027094 -0.002023205 0.000017609 -0.000003423 0.002009976 0.000183100 0.000003725 -0.001933441 0.000177738 -0.000018815 0.001930024 -0.000006166 -0.000022943 -0.002173427 -0.000014760 -0.000048263 0.002168399 -0.001060670 0.001978177 0.000113420 -0.001063316 0.001966565 -0.000078029 -0.000890283 0.000004875 -0.001219309 -0.000894295 -0.000002923 0.001206676 0.000779305 -0.001457067 0.001400109 0.000790902 -0.001435665 -0.001409727 -0.000598050 -0.003683999 -0.005731650 -0.000624698 -0.003788220 0.005659350 0.006347499 0.003190606 0.000047638 0.000158481 0.005577328 0.000046540 -0.005014964 0.009374819 0.000063624 0.003502856 -0.010337626 -0.000080076 0.035779202 0.005585241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -790.452377184880 -790.452793977155 -0.000416792275 -790.452778260690 0.000015716465 -790.452802432685 -0.000024171995 -790.453058969414 -0.000256536729 -790.453058777303 0.000000192111 -790.453059010311 -0.000000233008 -790.453059106758 -0.000000096447 -790.453059112852 -0.000000006094 -790.453059112922 -0.000000000070 -790.453059112932 -0.000000000010 -790.453059113 11 7.871040559038e+02 -3.128298027496e+03 9.140051828729e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 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 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 -88.081186 -9.926894 -9.925354 -9.901467 -9.895912 -9.890536 -9.890382 -9.887953 -9.887811 -9.886033 -9.878979 -7.682452 -5.705523 -5.700711 -5.691872 -0.747361 -0.727475 -0.708438 -0.680905 -0.647375 -0.610691 -0.567220 -0.530554 -0.518245 -0.510430 -0.496176 -0.434859 -0.416709 -0.415950 -0.388251 -0.386564 -0.379357 -0.362671 -0.353849 -0.352729 -0.338475 -0.319327 -0.314851 -0.309064 -0.293813 -0.292741 -0.279981 -0.279908 -0.273735 -0.273160 -0.266425 -0.261862 -0.178269 -0.022362 0.002577 0.041446 0.080732 0.088447 0.092456 0.094697 0.113556 0.118863 0.131059 0.136511 0.138123 0.152494 0.156461 0.160600 0.161432 0.164839 0.177712 0.180224 0.185824 0.193413 0.195274 0.202568 0.203383 0.210276 0.218700 0.227887 0.236176 0.239930 0.244613 0.261706 0.278357 0.285772 0.285845 0.295966 0.297225 0.303583 0.305475 0.311185 0.311829 0.320425 0.332483 0.347085 0.364635 0.374234 0.375806 0.384818 0.416174 0.425538 0.438923 0.447307 0.467910 0.477732 0.482673 0.494999 0.505970 0.516933 0.530520 0.550441 0.563734 0.597025 0.608966 0.647542 0.702537 0.777418 0.828538 0.843839 0.852646 0.891758 0.899655 0.935849 0.962259 0.973040 0.977030 0.995090 1.009418 1.013874 1.044164 1.084199 1.090196 1.102148 1.105204 1.109659 1.143302 1.160102 1.163657 1.169379 1.178776 1.186460 1.219066 1.227363 1.277269 1.328277 1.416717 1.528075 5.131812 5.147903 5.268650 7.394254 22.369829 22.482238 22.543557 22.582825 22.615546 22.643211 22.664557 22.676542 22.679228 22.687006 191.637538 121.096216 15.957416 15.957435 15.957943 15.958195 15.958149 15.957119 15.958153 15.958970 15.958279 15.957735 18.392343 17.452622 17.460196 17.472627 1.562255 1.452225 1.441877 1.426433 1.566378 1.649633 1.572291 1.397350 1.240074 1.213989 1.474976 0.824612 1.157148 0.855323 0.921002 1.197571 1.053619 1.278264 0.997008 1.182816 1.232721 1.062938 1.189290 1.476407 1.080946 1.214056 1.176557 1.048755 1.694294 1.014610 1.191859 1.567545 1.683808 1.353556 1.795095 2.286041 1.003392 0.973351 1.011484 1.057060 1.062675 1.047073 1.131325 1.224736 1.060000 1.022176 1.277963 1.277782 1.126667 0.981920 0.878091 1.290652 1.173257 1.113298 1.101230 1.208827 1.213827 1.166303 1.112620 1.527730 1.286188 1.632718 1.471221 1.416245 1.212305 1.208820 1.745084 1.139808 1.147797 1.477476 1.065883 1.245550 1.400190 1.732623 1.345220 1.418032 1.825448 1.702071 1.454875 1.459963 2.279763 1.480087 1.795915 2.289421 2.188223 1.192403 2.590745 2.793345 1.810797 2.399406 1.208407 2.943833 2.513061 2.470175 2.614661 1.816503 2.299552 2.700661 2.802061 2.815176 2.593573 3.071124 3.081147 3.147045 3.142423 3.191327 2.375316 3.088703 3.096299 3.118514 2.448201 2.573932 2.657795 2.570465 2.668139 2.567841 2.515666 2.544534 2.545934 2.562034 2.566175 2.562348 2.612004 2.854133 2.734813 2.741710 2.750804 2.809973 13.842281 13.890989 13.879910 29.728491 57.392724 57.415508 57.414787 57.411566 57.404447 57.393031 57.381058 57.392983 57.382079 57.371508 495.173082 7.871040559038D+02 PT490.100S 2018-03-27T02:21:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.217827 -0.384492 -0.379875 -0.380070 -0.359670 -0.351773 -0.359660 -0.724441 -0.709308 -0.309677 -0.527784 0.197799 0.197795 0.194479 0.194475 0.196537 0.196566 0.192647 0.192638 0.219671 0.219684 0.196746 0.196754 0.263092 0.263085 0.213434 0.213445 0.218478 0.249220 0.222314 0.230067 0.00000 -9.89054 -9.89038 -9.88795 -9.88781 -9.88603 -9.87898 -7.68245 -5.70552 -5.70071 -5.69187 -0.74736 -0.72747 -0.70844 -0.68091 -0.64737 -0.61069 -0.56722 -0.53055 -0.51824 -0.51043 -0.49618 -0.43486 -0.41671 -0.41595 -0.38825 -0.38656 -0.37936 -0.36267 -0.35385 -0.35273 -0.33847 -0.31933 -0.31485 -0.30906 -0.29381 -0.29274 -0.27998 -0.27991 -0.27374 -0.27316 -0.26643 -0.26186 -0.17827 -0.02236 0.00258 0.04145 0.08073 0.08845 0.09246 0.09470 0.11356 0.11886 0.13106 0.13651 0.13812 0.15249 0.15646 0.16060 0.16143 0.16484 0.17771 0.18022 0.18582 0.19341 0.19527 0.20257 0.20338 0.21028 0.21870 0.22789 0.23618 0.23993 0.24461 0.26171 0.27836 0.28577 0.28585 0.29597 0.29722 0.30358 0.30547 0.31119 0.31183 0.32043 0.33248 0.34708 0.36463 0.37423 0.37581 0.38482 0.41617 0.42554 0.43892 0.44731 0.46791 0.47773 0.48267 0.49500 0.50597 0.51693 0.53052 0.55044 0.56373 0.59702 0.60897 0.64754 0.70254 0.77742 0.82854 0.84384 0.85265 0.89176 0.89965 0.93585 0.96226 0.97304 0.97703 0.99509 1.00942 1.01387 1.04416 1.08420 1.09020 1.10215 1.10520 1.10966 1.14330 1.16010 1.16366 1.16938 1.17878 1.18646 1.21907 1.22736 1.27727 1.32828 1.41672 1.52808 5.13181 5.14790 5.26865 7.39425 22.36983 22.48224 22.54356 22.58282 22.61555 22.64321 22.66456 22.67654 22.67923 22.68701 191.63754 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 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-0.27892 0.00110 0.02636 0.00089 -0.32002 0.01290 -0.00272 0.66147 0.00301 0.00808 0.15394 2.31527 -0.80762 -0.87098 0.00279 -2.21247 -1.66778 -0.57197 -0.18424 0.00001 -0.08108 -0.05935 -0.29878 -0.04632 -0.00885 -0.00191 -0.00312 -0.00698 0.01178 0.01724 -0.04195 -0.02403 -0.00012 -0.06019 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22735 0.97763 1.00852 1.07731 0.87653 1.78862 1.79580 1.81095 0.21207 0.21150 0.20935 0.57848 0.66396 0.85483 0.30623 0.54657 0.93461 1.17431 0.81422 0.72376 0.61989 0.85626 0.87830 0.91698 0.04702 0.14056 0.20514 1.17431 0.81422 0.72389 0.61844 0.85915 0.87750 0.91464 0.04689 0.14314 0.19850 1.17431 0.81422 0.72404 0.62006 0.85471 0.87817 0.91765 0.05043 0.14019 0.19406 1.17432 0.81424 0.72489 0.61220 0.85792 0.87699 0.91445 0.03989 0.13832 0.19948 1.17429 0.81424 0.72222 0.62208 0.84325 0.88452 0.93132 0.02958 0.13783 0.18568 1.17431 0.81428 0.72450 0.60717 0.85271 0.87941 0.91654 0.04687 0.14292 0.19761 1.17436 0.81418 0.71856 0.78628 0.81513 0.86464 0.94947 0.09561 0.16526 0.31620 1.17426 0.81436 0.72494 0.68445 0.88235 0.90021 0.91601 0.16595 0.20003 0.23289 1.17452 0.81427 0.76525 0.54209 0.90959 0.88332 0.77830 -0.00057 0.12261 0.29211 1.17439 0.81438 0.74813 0.56214 0.91223 0.93449 0.77725 0.09211 0.22109 0.27910 0.51345 0.29299 0.51345 0.29294 0.51352 0.29718 0.51351 0.29718 0.51334 0.29424 0.51334 0.29423 0.51343 0.29807 0.51343 0.29806 0.51174 0.27295 0.51172 0.27302 0.51415 0.29092 0.51415 0.29094 0.51116 0.22764 0.51117 0.22759 0.51085 0.27920 0.51086 0.27921 0.51133 0.27308 0.51098 0.25685 0.51032 0.27226 0.51087 0.26235 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.178657 -0.376446 -0.370695 -0.367851 -0.352692 -0.345017 -0.356329 -0.699710 -0.695450 -0.281494 -0.515305 0.193562 0.193606 0.189300 0.189304 0.192420 0.192435 0.188502 0.188507 0.215317 0.215257 0.194929 0.194914 0.261197 0.261242 0.209946 0.209939 0.215587 0.232171 0.217417 0.226781 0.00000 6.21074254e-01 5.93545792e-01 8.62250367e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5786 1.5086 0.0219 2.1837 -84.9575 -78.1224 -80.3735 -5.8005 -0.0775 0.0150 -3.8064 3.0288 0.7776 -5.8005 -0.0775 0.0150 52.4838 17.3312 0.9611 11.7869 30.4963 0.3754 38.6026 5.3356 0.2494 -0.2386 -8334.1270 -287.7801 -142.7869 -105.8279 -10.9367 -65.1743 -1.0163 -13.0277 -0.7656 -1411.9658 -1528.3991 -66.3807 1.3056 -3.8864 -22.4219 0 -790.4530591 8.874E-9 1.951E-4 -2.8299698,2.2518109,0.5781589,-4.3125027,-0.057625,0.0111734 C01 [X(C10H20S1)] 0.6210743 0.5935458 0.0086225 @ -0.000794864 -0.000060862 -0.000006686 0.000002023 0.000011491 0.000001789 -0.000037977 0.000019347 -0.000002599 0.000140563 0.000016063 -0.000002450 0.000016882 0.000006135 0.000001349 -0.000590960 0.000391890 0.000002240 -0.000019313 -0.000053809 -0.000000347 0.001391904 0.000216345 0.000008453 -0.000017398 -0.000016996 -0.000002156 -0.000284744 -0.000099609 0.000003578 0.000262629 -0.000093217 0.000003189 -0.000006527 -0.000004382 0.000032134 -0.000004986 0.000000257 -0.000027375 0.000007424 -0.000015521 0.000043495 0.000006982 -0.000010118 -0.000047218 -0.000008920 -0.000015837 0.000021962 -0.000009537 -0.000009822 -0.000024769 0.000000829 0.000008950 0.000050008 0.000000704 0.000013939 -0.000046450 0.000042561 -0.000019964 -0.000005241 0.000039366 -0.000026432 0.000011203 0.000002683 0.000002681 0.000032088 0.000005122 0.000008300 -0.000039124 -0.000119787 -0.000110861 -0.000016074 -0.000115419 -0.000110417 0.000011805 0.000026396 0.000055623 0.000082075 0.000024661 0.000058088 -0.000078873 -0.000026228 -0.000079405 -0.000000465 0.000148589 -0.000185401 -0.000005586 -0.000049478 -0.000118290 -0.000005736 -0.000033178 0.000221833 0.000005783 152.17199999999997 AuxInfo=1/0/N:9,11,7,10,5,3,2,4,6,8,1/CRV:2.3,4.3/rA:31SCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s7;s1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000283728 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.17199999999997 0 1 AuxInfo=1/0/N:9,11,7,10,5,3,2,4,6,8,1/CRV:2.3,4.3/rA:31SCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s7;s1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23939.inp" -scrdir="/scratch/" chk=000283728-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 000283728 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.001380 0.000195 0.009470 0.003163 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.270363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 636.7357466228 158 356 158 48 48 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 0 152.17199999999997 AuxInfo=1/0/N:9,11,7,10,5,3,2,4,6,8,1/CRV:2.3,4.3/rA:31SCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s7;s1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.385794 0.000000 6.761930 1.545454 0.000000 4.238389 1.545886 2.580373 0.000000 7.965406 2.581635 1.545458 3.963954 0.000000 2.815015 2.575815 3.960547 1.547336 5.157444 0.000000 9.318829 3.965205 2.582221 5.162593 1.546016 6.505609 0.000000 1.897357 3.941262 5.137377 2.557006 6.485305 1.538009 7.719595 0.000000 10.540402 5.157827 3.960720 6.504373 2.576197 7.733627 1.544168 9.045873 0.000000 1.820935 6.753769 7.969053 5.389459 9.313994 4.227208 10.550832 2.834422 11.878632 0.000000 2.818729 8.043725 9.299043 6.718878 10.616624 5.485880 11.881169 4.162423 13.187883 1.356424 0.000000 5.465857 1.109942 2.180290 2.180539 2.810863 2.801850 4.253486 4.231030 5.275805 6.941572 8.180438 0.000000 5.467714 1.109930 2.180302 2.180552 2.810748 2.802737 4.253481 4.231388 5.275774 6.942540 8.182041 1.776364 0.000000 6.959421 2.180681 1.110348 2.809157 2.179895 4.250204 2.810134 5.255429 4.249205 8.032316 9.371546 2.535611 3.096042 0.000000 6.960868 2.180753 1.110355 2.809102 2.179899 4.250792 2.810180 5.255652 4.249283 8.033082 9.372884 3.096091 2.535851 1.776492 0.000000 4.547325 2.179945 2.808156 1.109983 4.250577 2.184597 5.279339 2.787229 6.682949 5.483356 6.819643 2.534679 3.095353 2.579504 3.132076 0.000000 4.548500 2.179958 2.808933 1.109989 4.251024 2.184754 5.280158 2.786992 6.683581 5.483785 6.820716 3.095359 2.534070 3.133468 2.580287 1.777887 0.000000 8.021724 2.811578 2.181242 4.253649 1.110316 5.275828 2.179935 6.667401 2.802314 9.453169 10.722688 2.583857 3.135306 2.536115 3.096292 4.444918 4.787136 0.000000 8.023077 2.811717 2.181250 4.253674 1.110310 5.276393 2.179882 6.667653 2.802336 9.453900 10.723944 3.135719 2.583891 3.096289 2.536065 4.786758 4.444879 1.776119 0.000000 2.967907 2.808410 4.251082 2.183263 5.279035 1.108097 6.687735 2.175059 7.815769 4.520339 5.684460 3.130545 2.578348 4.786516 4.445054 3.099158 2.538454 5.458857 5.162237 0.000000 2.966165 2.808671 4.250591 2.183117 5.278896 1.108116 6.687163 2.175030 7.815430 4.519524 5.682948 2.577659 3.132520 4.443259 4.786604 2.537654 3.099173 5.161514 5.459919 1.779140 0.000000 9.459876 4.250246 2.808063 5.277575 2.178431 6.682738 1.109311 7.795480 2.182165 10.595485 11.934766 4.443323 4.785013 2.578910 3.131149 5.158414 5.456688 2.533499 3.093645 7.037062 6.808189 0.000000 9.461015 4.250331 2.808118 5.277622 2.178411 6.683180 1.109327 7.795714 2.182174 10.596154 11.935905 4.785098 4.443469 3.131196 2.579009 5.455593 5.159296 3.093675 2.533328 6.809664 7.036941 1.774965 0.000000 2.471581 4.264932 5.299699 2.827649 6.704365 2.191060 7.843449 1.104328 9.217309 2.966369 4.278639 4.796452 4.449979 5.483786 5.183332 3.159980 2.603110 7.056399 6.825638 2.530147 3.100070 7.965825 7.762318 0.000000 2.471534 4.264052 5.297684 2.826038 6.702936 2.191000 7.841311 1.104321 9.215591 2.966612 4.278302 4.450074 4.796038 5.180994 5.480935 2.601549 3.157013 6.824907 7.055318 3.100086 2.531173 7.759889 7.963197 1.802133 0.000000 10.622866 5.315773 4.283076 6.721495 2.842636 7.852460 2.198016 9.214929 1.106634 12.025967 13.311869 5.199395 5.496013 4.471614 4.813463 6.842095 7.070836 2.615549 3.164511 7.978889 7.777049 2.547872 3.108420 9.512605 9.340494 0.000000 10.623502 5.315476 4.282874 6.721237 2.842277 7.852468 2.197998 9.214810 1.106633 12.026236 13.312556 5.495693 5.199058 4.813217 4.471666 7.069987 6.842283 3.163877 2.615174 7.777405 7.978887 3.108402 2.548116 9.341512 9.510833 1.785920 0.000000 11.479683 6.098114 4.780640 7.359222 3.539896 8.664960 2.204698 9.915451 1.105706 12.748680 14.074555 6.265717 6.265616 4.937822 4.937766 7.461342 7.462051 3.819101 3.818916 8.786293 8.785814 2.530625 2.530378 10.036355 10.034327 1.787759 1.787767 0.000000 2.482856 6.620350 7.680361 5.146768 9.110368 4.250113 10.238855 2.722594 11.636181 1.097774 2.143386 6.912352 6.912111 7.657451 7.657118 5.113454 5.112577 9.326878 9.326670 4.688762 4.689223 10.218541 10.218390 2.626219 2.627632 11.842424 11.842020 12.443358 0.000000 3.822737 8.871151 10.046261 7.474906 11.420603 6.355310 12.622980 4.935600 13.977213 2.128486 1.095185 9.056236 9.057310 10.059175 10.060055 7.493126 7.493701 11.567126 11.567969 6.609953 6.608963 12.630059 12.630854 4.921975 4.921978 14.134566 14.134971 14.825817 2.477126 0.000000 3.031223 8.414771 9.764777 7.207481 10.995466 5.840398 12.333786 4.699166 13.570948 2.154528 1.095512 8.465298 8.467836 9.902214 9.904356 7.393268 7.395177 11.036223 11.038242 5.914877 5.912437 12.439616 12.441401 4.932371 4.931478 13.643748 13.645003 14.503799 3.130632 1.870449 0.000000 C10H20S 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 0 152.17199999999997 AuxInfo=1/0/N:9,11,7,10,5,3,2,4,6,8,1/CRV:2.3,4.3/rA:31SCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s7;s1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 6.8426208 0.1687817 0.1661036 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= 6105 NPrTT= 29210 LenC2= 5117 LenP2D= 16302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.71D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -790.103308304258 -790.191748288904 -0.088439984646 -790.434835734745 -0.243087445841 -790.428054747985 0.006780986760 -790.451920152573 -0.023865404588 -790.452785795347 -0.000865642774 -790.452805295145 -0.000019499798 -790.452808445174 -0.000003150030 -790.453060685636 -0.000252240462 -790.453060737693 -0.000000052057 -790.453060746486 -0.000000008793 -790.453060793279 -0.000000046793 -790.453060794384 -0.000000001106 -790.453060794463 -0.000000000078 -790.453060794488 -0.000000000025 -790.453060794 15 7.871040619701e+02 -3.128298073717e+03 9.140052043298e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 12561 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914495. 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= 12561 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= 5.50D-15 1.04D-09 XBig12= 2.29D+02 9.83D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.50D-15 1.04D-09 XBig12= 6.28D+01 3.45D+00. 93 vectors produced by pass 2 Test12= 5.50D-15 1.04D-09 XBig12= 2.74D-01 7.23D-02. 91 vectors produced by pass 3 Test12= 5.50D-15 1.04D-09 XBig12= 5.72D-05 9.98D-04. 37 vectors produced by pass 4 Test12= 5.50D-15 1.04D-09 XBig12= 1.18D-08 2.27D-05. 3 vectors produced by pass 5 Test12= 5.50D-15 1.04D-09 XBig12= 5.95D-13 9.37D-08. 1 vectors produced by pass 6 Test12= 5.50D-15 1.04D-09 XBig12= 1.53D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 411 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.278 -2.195 106.519 0.053 0.024 86.018 268.791 -1.849 184.757 0.125 0.066 145.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT950.100S 2018-03-27T02:41:11.000+02:00 -88.08119 -9.92689 -9.92535 -9.90147 -9.89591 -9.89054 -9.89038 -9.88795 -9.88781 -9.88603 -9.87898 -7.68245 -5.70552 -5.70071 -5.69187 -0.74736 -0.72747 -0.70844 -0.68091 -0.64737 -0.61069 -0.56722 -0.53055 -0.51824 -0.51043 -0.49618 -0.43486 -0.41671 -0.41595 -0.38825 -0.38656 -0.37936 -0.36267 -0.35385 -0.35273 -0.33847 -0.31933 -0.31485 -0.30906 -0.29381 -0.29274 -0.27998 -0.27991 -0.27374 -0.27316 -0.26643 -0.26186 -0.17827 -0.02236 0.00258 0.04145 0.08073 0.08845 0.09246 0.09470 0.11356 0.11886 0.13106 0.13651 0.13812 0.15249 0.15646 0.16060 0.16143 0.16484 0.17771 0.18022 0.18582 0.19341 0.19527 0.20257 0.20338 0.21028 0.21870 0.22789 0.23618 0.23993 0.24461 0.26171 0.27836 0.28577 0.28585 0.29597 0.29723 0.30358 0.30548 0.31119 0.31183 0.32043 0.33248 0.34709 0.36464 0.37423 0.37581 0.38482 0.41617 0.42554 0.43892 0.44731 0.46791 0.47773 0.48267 0.49500 0.50597 0.51693 0.53052 0.55044 0.56373 0.59702 0.60896 0.64754 0.70254 0.77742 0.82854 0.84384 0.85265 0.89176 0.89966 0.93585 0.96226 0.97304 0.97703 0.99509 1.00942 1.01387 1.04416 1.08420 1.09020 1.10215 1.10520 1.10966 1.14330 1.16010 1.16366 1.16938 1.17878 1.18646 1.21907 1.22736 1.27727 1.32828 1.41672 1.52807 5.13181 5.14790 5.26865 7.39425 22.36983 22.48224 22.54356 22.58282 22.61554 22.64321 22.66456 22.67654 22.67923 22.68701 191.63754 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.178665 -0.376446 -0.370698 -0.367852 -0.352689 -0.345023 -0.356336 -0.699707 -0.695448 -0.281505 -0.515305 0.193564 0.193605 0.189300 0.189306 0.192420 0.192436 0.188503 0.188507 0.215317 0.215259 0.194930 0.194915 0.261197 0.261242 0.209946 0.209939 0.215587 0.232172 0.217418 0.226780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S C C C C C C C C C C 0.178665 0.010722 0.007908 0.017004 0.024320 0.085553 0.033509 -0.177267 -0.059976 -0.049333 -0.071107 0.00000 6.28625165e-01 5.85605912e-01 1.17905266e-03 1.99278482e+02 -2.19503743e+00 1.06519361e+02 5.27139685e-02 2.42028450e-02 8.60178208e+01 -4.3907 -0.0008 0.0018 0.0019 6.8916 24.8551 29.4087 39.4086 51.0272 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 26.4651 39.4065 42.7619 55.9043 63.7803 96.7164 99.7965 111.7628 145.8460 151.1090 173.8792 186.5752 226.5899 290.3699 345.6842 384.4043 447.5578 473.9085 568.0349 665.6558 713.5049 725.3004 732.4715 752.1682 790.4020 853.8446 883.2625 888.0969 929.9158 947.0486 987.4078 1002.6242 1018.4727 1024.6489 1044.0300 1067.3211 1069.0340 1077.0772 1081.0354 1119.4140 1186.4953 1213.5639 1220.8300 1244.4110 1258.5215 1269.8681 1284.1289 1285.8068 1286.7096 1297.7661 1301.0008 1319.8366 1346.1776 1355.9161 1356.2016 1388.6063 1394.1091 1452.7121 1463.6476 1464.3378 1468.0972 1472.7113 1476.0017 1479.4725 1486.2710 1490.5924 1601.5662 2951.6840 2954.2798 2956.9552 2964.0873 2969.6448 2971.1951 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