Gaussian 09 GINC-KIMIK2132 CBGUSER 000081553 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.1399 0 1 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:22SCCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14017.inp" -scrdir="/scratch/" chk=000081553.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000081553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 2 8 3 4 9 5 10 11 6 12 13 7 14 15 7 16 17 18 19 20 21 22 1.8246 1.8062 1.5315 1.5317 1.0971 1.5286 1.0981 1.0945 1.5287 1.0969 1.0981 1.526 1.0959 1.097 1.5261 1.0969 1.0958 1.0957 1.097 1.0939 1.0932 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 14 4 4 4 7 7 16 5 5 5 6 6 18 1 1 1 20 20 21 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 8 3 4 9 4 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 98.0899 110.0658 110.0562 107.5478 111.4563 109.3603 108.2525 111.13 110.5548 111.7483 108.8042 107.1253 107.318 111.1283 110.4531 110.4386 108.9031 108.6994 107.1082 111.6806 109.6495 109.4323 109.6095 109.4209 106.9299 111.6794 109.4105 109.6256 109.4334 109.6401 106.9338 111.6618 109.6686 109.3931 109.6622 109.3949 106.9432 108.5674 111.3693 111.0341 107.9544 107.4755 110.2939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 1 1 4 4 4 9 9 9 1 1 1 3 3 3 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 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 2 2 2 8 8 8 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 7 7 7 7 7 7 7 7 7 3 4 9 20 21 22 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 60.0057 -176.7695 -59.05 163.7043 44.9782 -78.354 177.5882 56.6587 -62.8045 55.1863 -65.7432 174.7936 -64.4702 174.6003 55.1371 -177.5921 61.4233 -56.8742 -55.1847 -176.1693 65.5332 65.1256 -55.8589 -174.1564 -54.7202 -176.418 66.5909 67.2333 -54.4644 -171.4555 -177.0471 61.2552 -55.7359 54.7147 -66.5966 176.434 176.6061 55.2947 -61.6746 -67.023 171.6657 54.6963 54.4221 176.1871 -66.8175 176.1429 -62.092 54.9034 -66.8957 54.8693 171.8648 -54.4208 -176.1895 66.8177 66.8773 -54.8914 -171.8842 -176.1317 62.0996 -54.8932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3240 NPrTT= 15434 LenC2= 3154 LenP2D= 11042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.94D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00523 0.00560 0.00581 0.00652 0.01918 0.01973 0.03686 0.03994 0.04141 0.04210 0.04517 0.04845 0.04903 0.05365 0.05557 0.05941 0.05978 0.07234 0.07751 0.08063 0.08101 0.08172 0.08314 0.08365 0.08728 0.09510 0.09735 0.11504 0.12076 0.12226 0.13926 0.15614 0.16052 0.16311 0.17022 0.19229 0.21644 0.24927 0.27553 0.27766 0.28281 0.28923 0.29602 0.29687 0.31637 0.33879 0.33930 0.34002 0.34017 0.34022 0.34062 0.34142 0.34161 0.34203 0.34314 0.34338 0.34399 0.34497 0.37351 RFO step: Lambda=-1.95519608D-07. 1 2 3 0.00253261 0.00000536 0.00000000 0.00000340 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.60951 3.55903 2.91371 2.91751 2.09484 2.93134 2.09424 2.09124 2.93015 2.09030 2.09626 2.92377 2.09213 2.09753 2.92406 2.09703 2.09208 2.09235 2.09685 2.08128 2.08360 2.08120 1.74207 1.95866 1.87982 1.84742 1.94373 1.92090 1.91020 1.93532 1.89406 1.92925 1.91485 1.92007 1.86890 1.93363 1.91903 1.90154 1.92857 1.90903 1.87075 1.94027 1.91501 1.90898 1.92767 1.90646 1.86378 1.94729 1.90587 1.91198 1.90609 1.92694 1.86366 1.93809 1.92500 1.90492 1.92267 1.90617 1.86539 1.85735 1.92151 1.93996 1.90862 1.90929 1.92570 1.21071 -2.92698 -0.88502 3.01325 0.94667 -1.19255 3.09403 0.98969 -1.05492 0.98500 -1.11934 3.11924 -1.13669 3.04217 0.99756 -3.13161 1.01471 -1.03072 -0.97699 -3.11385 1.12391 1.15091 -0.98596 -3.03138 -0.97672 -3.11416 1.13000 1.11524 -1.02220 -3.06123 -3.11630 1.02945 -1.00958 0.96492 -1.14377 3.10406 3.09622 0.98753 -1.04782 -1.13151 3.04299 1.00763 0.96431 3.10080 -1.13802 3.09441 -1.05228 0.99208 -1.14390 0.99260 3.03696 -0.96121 -3.09906 1.14037 1.14736 -0.99050 -3.03425 -3.09175 1.05358 -0.99016 0.00005 -0.00001 0.00001 0.00001 0.00004 0.00009 0.00001 0.00006 0.00009 0.00004 0.00003 0.00003 0.00004 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 0.00005 0.00003 0.00006 -0.00004 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 0.00004 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00002 0.00001 0.00002 0.00003 0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00030 0.00012 0.00014 0.00004 0.00020 -0.00002 0.00001 0.00005 -0.00005 0.00007 0.00012 0.00003 0.00000 0.00018 0.00003 -0.00001 0.00006 -0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00012 -0.00003 -0.00006 -0.00005 -0.00008 0.00011 0.00007 -0.00010 -0.00006 -0.00004 0.00024 -0.00012 -0.00004 -0.00016 0.00002 0.00011 0.00006 0.00002 0.00003 0.00027 -0.00008 0.00004 -0.00017 -0.00010 0.00009 -0.00005 -0.00003 -0.00003 0.00006 -0.00004 0.00003 0.00015 -0.00015 0.00011 -0.00009 -0.00005 -0.00011 0.00006 -0.00002 0.00005 0.00004 -0.00003 -0.00530 -0.00531 -0.00523 -0.00009 -0.00012 -0.00011 0.00004 0.00011 0.00035 0.00004 0.00010 0.00034 -0.00002 0.00005 0.00029 -0.00019 -0.00018 -0.00013 -0.00010 -0.00009 -0.00004 -0.00015 -0.00015 -0.00010 0.00014 -0.00012 -0.00011 0.00004 -0.00022 -0.00021 0.00000 -0.00025 -0.00025 0.00005 0.00007 0.00017 -0.00011 -0.00009 0.00001 0.00002 0.00004 0.00014 -0.00028 -0.00002 -0.00009 0.00011 0.00037 0.00030 -0.00009 0.00017 0.00010 0.00012 -0.00016 -0.00011 0.00009 -0.00019 -0.00013 0.00005 -0.00023 -0.00017 0.00031 -0.00016 -0.00008 -0.00025 0.00004 0.00003 0.00007 0.00007 0.00019 0.00016 -0.00002 -0.00002 0.00005 0.00009 -0.00010 0.00004 0.00009 0.00000 0.00014 0.00017 0.00000 0.00011 0.00003 -0.00020 0.00035 -0.00010 0.00013 0.00002 -0.00021 0.00015 0.00002 -0.00004 0.00005 -0.00029 0.00011 0.00022 0.00009 0.00010 -0.00014 -0.00012 -0.00017 0.00001 -0.00042 0.00015 -0.00006 0.00025 0.00009 0.00002 0.00006 -0.00006 0.00004 -0.00005 0.00000 -0.00004 -0.00015 0.00019 -0.00010 0.00011 -0.00001 0.00037 -0.00008 0.00012 -0.00018 -0.00025 0.00002 0.00020 0.00048 0.00036 0.00373 0.00377 0.00371 -0.00006 -0.00023 -0.00036 -0.00047 -0.00063 -0.00076 -0.00030 -0.00046 -0.00059 0.00050 0.00046 0.00055 0.00057 0.00053 0.00063 0.00054 0.00050 0.00059 0.00011 0.00048 0.00052 0.00026 0.00063 0.00067 0.00026 0.00062 0.00067 -0.00030 -0.00040 -0.00040 -0.00013 -0.00023 -0.00023 -0.00049 -0.00058 -0.00059 0.00011 -0.00014 -0.00012 -0.00046 -0.00072 -0.00070 -0.00024 -0.00050 -0.00048 0.00003 0.00032 0.00031 0.00013 0.00042 0.00042 0.00013 0.00042 0.00041 0.00045 0.00014 0.00005 -0.00010 0.00008 0.00023 0.00004 0.00009 0.00024 0.00010 0.00005 0.00010 0.00008 0.00010 0.00008 0.00007 0.00009 0.00007 0.00011 0.00012 0.00002 0.00011 0.00002 -0.00009 0.00031 -0.00016 0.00009 -0.00006 -0.00010 0.00022 -0.00008 -0.00009 0.00001 -0.00005 -0.00001 0.00018 -0.00007 0.00012 -0.00003 -0.00006 -0.00014 0.00004 -0.00016 0.00007 -0.00002 0.00007 0.00000 0.00011 0.00001 -0.00009 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00006 0.00026 -0.00001 0.00011 -0.00012 -0.00021 -0.00002 -0.00510 -0.00483 -0.00488 0.00364 0.00365 0.00360 -0.00003 -0.00012 -0.00001 -0.00043 -0.00053 -0.00041 -0.00032 -0.00042 -0.00030 0.00031 0.00028 0.00042 0.00047 0.00044 0.00058 0.00038 0.00035 0.00050 0.00025 0.00036 0.00041 0.00029 0.00040 0.00046 0.00026 0.00037 0.00042 -0.00025 -0.00032 -0.00023 -0.00024 -0.00031 -0.00022 -0.00047 -0.00055 -0.00045 -0.00017 -0.00016 -0.00022 -0.00035 -0.00035 -0.00040 -0.00033 -0.00033 -0.00038 0.00015 0.00016 0.00021 0.00023 0.00023 0.00028 0.00018 0.00019 0.00024 3.60996 3.55916 2.91375 2.91740 2.09491 2.93157 2.09428 2.09133 2.93039 2.09040 2.09631 2.92386 2.09221 2.09763 2.92414 2.09711 2.09216 2.09242 2.09696 2.08140 2.08363 2.08131 1.74209 1.95857 1.88013 1.84726 1.94382 1.92084 1.91009 1.93553 1.89398 1.92916 1.91486 1.92002 1.86889 1.93381 1.91896 1.90166 1.92854 1.90897 1.87061 1.94031 1.91486 1.90905 1.92765 1.90653 1.86378 1.94740 1.90588 1.91189 1.90609 1.92695 1.86362 1.93808 1.92499 1.90496 1.92268 1.90619 1.86533 1.85761 1.92149 1.94007 1.90850 1.90908 1.92569 1.20561 -2.93180 -0.88989 3.01689 0.95031 -1.18895 3.09400 0.98957 -1.05493 0.98456 -1.11986 3.11882 -1.13700 3.04175 0.99725 -3.13131 1.01498 -1.03030 -0.97652 -3.11342 1.12449 1.15129 -0.98561 -3.03089 -0.97647 -3.11380 1.13042 1.11553 -1.02179 -3.06077 -3.11604 1.02982 -1.00915 0.96468 -1.14409 3.10383 3.09599 0.98722 -1.04804 -1.13198 3.04244 1.00718 0.96414 3.10064 -1.13823 3.09405 -1.05263 0.99168 -1.14423 0.99227 3.03658 -0.96106 -3.09891 1.14058 1.14758 -0.99026 -3.03396 -3.09157 1.05377 -0.98992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000024 0.008628 0.002533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.525173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 2 8 3 4 9 5 10 11 6 12 13 7 14 15 7 16 17 18 19 20 21 22 1.9101 1.8834 1.5419 1.5439 1.1085 1.5512 1.1082 1.1066 1.5506 1.1061 1.1093 1.5472 1.1071 1.11 1.5473 1.1097 1.1071 1.1072 1.1096 1.1014 1.1026 1.1013 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 1 1 1 3 3 4 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 14 4 4 4 7 7 16 5 5 5 6 6 18 1 1 1 20 20 21 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 8 3 4 9 4 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 99.8131 112.2229 107.7055 105.8496 111.3674 110.0595 109.4462 110.8855 108.5216 110.5381 109.7129 110.0122 107.0799 110.7889 109.9524 108.95 110.4989 109.3795 107.1863 111.1694 109.7222 109.3765 110.4473 109.2319 106.7868 111.5716 109.1984 109.5483 109.2109 110.4057 106.7797 111.0443 110.2945 109.144 110.1607 109.2156 106.8789 106.4186 110.0943 111.1517 109.356 109.3941 110.3347 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 1 1 4 4 4 9 9 9 1 1 1 3 3 3 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 1 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 2 2 2 8 8 8 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 7 7 7 7 7 7 7 7 3 4 9 20 21 22 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 69.3686 -167.7035 -50.7078 172.6464 54.2399 -68.3282 177.2747 56.7053 -60.4423 56.4361 -64.1333 178.7191 -65.1273 174.3033 57.1557 -179.4283 58.1384 -59.0557 -55.9774 -178.4107 64.3952 65.942 -56.4913 -173.6854 -55.9619 -178.428 64.7443 63.8985 -58.5676 -175.3953 -178.5506 58.9833 -57.8444 55.2861 -65.5332 177.8496 177.4005 56.5813 -60.0359 -64.8305 174.3502 57.733 55.2506 177.663 -65.2037 177.2966 -60.291 56.8423 -65.5407 56.8717 174.005 -55.0733 -177.5632 65.3386 65.7386 -56.7513 -173.8494 -177.1442 60.3659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.1399 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:22SCCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.824575 0.000000 2.755398 1.531542 0.000000 2.755336 1.531666 2.531359 0.000000 4.146067 2.523947 1.528646 2.954502 0.000000 4.146037 2.524033 2.954505 1.528657 2.525251 0.000000 4.633302 2.950425 2.527653 2.527705 1.526009 1.526083 0.000000 1.806165 2.742048 3.078489 4.145613 4.470505 5.260794 5.444096 0.000000 2.395784 1.097107 2.159469 2.145289 2.795834 2.784936 3.342660 2.858965 0.000000 2.919696 2.175386 1.098068 2.832348 2.150495 3.380034 2.816941 3.445765 3.073990 0.000000 2.991261 2.187656 1.094521 3.491257 2.126050 3.935037 3.449400 2.629553 2.489085 1.766142 0.000000 2.960364 2.173329 3.483958 1.096897 3.941417 2.150912 3.466662 4.460471 2.457862 3.839352 4.330939 0.000000 2.919709 2.174040 2.828952 1.098086 3.376342 2.149166 2.813674 4.479474 3.062556 2.688995 3.845413 1.765684 0.000000 4.912561 3.471045 2.159752 3.940357 1.095938 3.469398 2.156926 5.044382 3.799361 2.442578 2.459073 4.973522 4.181714 0.000000 4.498069 2.813927 2.157760 3.379605 1.096988 2.820083 2.155301 4.594451 2.640473 3.054328 2.419932 4.186678 4.062178 1.762000 0.000000 4.497680 2.813692 3.379447 2.157451 2.820104 1.096933 2.155485 5.407901 2.627928 4.065098 4.178489 2.445560 3.053335 3.817590 2.672846 0.000000 4.912133 3.470852 3.940281 2.159369 3.469522 1.095819 2.157293 6.205617 3.785421 4.185743 4.967599 2.489508 2.441984 4.291140 3.817601 1.761905 0.000000 5.678100 3.934647 3.472262 3.472261 2.157519 2.157502 1.095723 6.396198 4.142605 3.812899 4.264320 4.286632 3.809929 2.500533 2.451941 2.452216 2.500950 0.000000 4.808317 3.378847 2.821048 2.821126 2.154959 2.155046 1.097006 5.755543 4.036101 2.667383 3.799273 3.813636 2.663759 2.450921 3.057078 3.057230 2.451370 1.761994 0.000000 2.391025 3.707861 4.150187 5.004332 5.562298 6.224126 6.498124 1.093870 3.787481 4.417774 3.691126 5.169454 5.275489 6.121140 5.673279 6.359095 7.121662 7.466121 6.772342 0.000000 2.428221 2.784898 3.178622 4.247388 4.326870 5.161343 5.381505 1.093203 2.480209 3.846612 2.628758 4.507454 4.819753 4.960392 4.186778 5.089820 6.168907 6.224252 5.888669 1.768867 0.000000 2.423353 3.096268 2.880967 4.523127 4.275030 5.514105 5.398254 1.092607 3.389186 3.063286 2.216989 5.052142 4.722399 4.624666 4.520028 5.767641 6.480355 6.334640 5.601655 1.762996 1.793720 0.000000 3.4005798 1.0545499 0.8650921 -9.88447 -9.88341 -9.88174 -7.66010 -5.68344 -5.67834 -5.66848 -0.76958 -0.71973 -0.67379 -0.65956 -0.57833 -0.54688 -0.51743 -0.49389 -0.42850 -0.39789 -0.39344 -0.38887 -0.37371 -0.37224 -0.34882 -0.33165 -0.31702 -0.30891 -0.29792 -0.28048 -0.27070 -0.25898 -0.24773 -0.17291 0.03143 0.05735 0.09737 0.10343 0.10838 0.11534 0.12011 0.13653 0.14512 0.16074 0.16794 0.17395 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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 -88.05651 -9.91576 -9.90212 -9.88707 -9.88453 -9.88447 -9.88341 -9.88174 -7.66010 -5.68344 -5.67834 -5.66848 -0.76958 -0.71973 -0.67379 -0.65956 -0.57833 -0.54688 -0.51743 -0.49389 -0.42850 -0.39789 -0.39344 -0.38887 -0.37371 -0.37224 -0.34882 -0.33165 -0.31702 -0.30891 -0.29792 -0.28048 -0.27070 -0.25898 -0.24773 -0.17291 0.03143 0.05735 0.09737 0.10343 0.10838 0.11534 0.12011 0.13653 0.14512 0.16074 0.16794 0.17395 0.18823 0.19009 0.19529 0.20582 0.21203 0.21641 0.22021 0.22430 0.22954 0.24956 0.27039 0.27583 0.29306 0.30250 0.31351 0.32208 0.33185 0.34925 0.36410 0.37413 0.39032 0.41514 0.43703 0.46696 0.48006 0.48998 0.49982 0.52457 0.53807 0.56817 0.61687 0.64849 0.70374 0.76151 0.79223 0.85424 0.87746 0.92082 0.96347 0.96886 0.99588 1.00602 1.05877 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 0.74100 1.22742 0.97685 1.00904 1.06537 0.85883 1.79042 1.79932 1.80774 0.21232 0.21101 0.20989 0.59626 0.70987 0.81461 0.31679 0.59910 0.82117 1.17433 0.81410 0.71233 0.73735 0.82366 0.88487 0.91427 0.08240 0.08500 0.29324 1.17426 0.81420 0.72347 0.59776 0.88499 0.87947 0.91304 0.08528 0.07857 0.19463 1.17425 0.81421 0.72324 0.61181 0.86054 0.89516 0.92229 0.03901 0.13846 0.18993 1.17425 0.81423 0.72382 0.61081 0.86503 0.89964 0.91325 0.06194 0.15114 0.20064 1.17425 0.81424 0.72470 0.60512 0.87806 0.88894 0.91023 0.10862 0.10948 0.19468 1.17425 0.81426 0.72508 0.59906 0.90072 0.86658 0.91135 0.14797 0.05930 0.19084 1.17418 0.81436 0.72216 0.80836 0.92303 0.88578 0.93333 0.22419 0.17506 0.23183 0.51772 0.22170 0.51501 0.26438 0.52223 0.25788 0.51755 0.26484 0.51560 0.27098 0.51958 0.27617 0.51881 0.28557 0.51873 0.28264 0.51956 0.27424 0.52021 0.27604 0.51834 0.28464 0.50989 0.23524 0.51133 0.23451 0.51355 0.22521 -0.9334 1.4557 0.8944 1.9469 -57.8998 -59.3779 -58.5630 4.6966 2.2035 -0.2513 0.7137 -0.7643 0.0506 4.6966 2.2035 -0.2513 -35.4418 12.1309 7.3526 -20.7027 13.7115 5.7054 -18.8262 4.6000 0.4565 -0.6696 -1284.2665 -440.5847 -138.5438 44.4920 15.6541 30.1205 -8.5111 16.0871 -5.1087 -312.1842 -257.3830 -97.7917 -0.9425 3.5079 9.7408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.1399 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:22SCCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.910069 0.000000 2.872879 1.541867 0.000000 2.797427 1.543877 2.548634 0.000000 4.275903 2.547329 1.551197 2.987504 0.000000 4.224184 2.546985 2.981305 1.550570 2.550967 0.000000 4.749274 2.983887 2.556055 2.561796 1.547191 1.547347 0.000000 1.883357 2.902003 3.396231 4.270115 4.779621 5.436904 5.723249 0.000000 2.456380 1.108540 2.186030 2.179902 2.835720 2.833074 3.403410 2.914600 0.000000 3.005975 2.165897 1.108222 2.808391 2.189538 3.379387 2.830993 3.794593 3.088334 0.000000 3.070576 2.190715 1.106637 3.511885 2.192207 3.989210 3.515064 2.940370 2.515023 1.781348 0.000000 2.942076 2.184628 3.506198 1.106139 3.989934 2.197512 3.522369 4.473634 2.493913 3.813490 4.351085 0.000000 2.936609 2.174031 2.817984 1.109295 3.395834 2.185475 2.841272 4.617699 3.088823 2.622857 3.825461 1.783032 0.000000 5.059178 3.505116 2.188828 3.991739 1.107108 3.514621 2.194603 5.399584 3.841002 2.514785 2.521251 5.037591 4.221361 0.000000 4.615123 2.825084 2.186486 3.400652 1.109967 2.832630 2.181096 4.850935 2.661911 3.101882 2.510032 4.224231 4.078403 1.779756 0.000000 4.568318 2.827930 3.400371 2.183428 2.833917 1.109701 2.180763 5.529860 2.662602 4.068580 4.232823 2.505758 3.096885 3.845380 2.663975 0.000000 4.983069 3.503852 3.983183 2.186011 3.514171 1.107079 2.194187 6.373937 3.837648 4.199942 5.034012 2.531929 2.501543 4.361218 3.844906 1.779436 0.000000 5.811093 3.986466 3.518505 3.521311 2.192740 2.191165 1.107226 6.692447 4.227164 3.844821 4.359283 4.363587 3.851175 2.541627 2.502537 2.499398 2.539578 0.000000 4.902606 3.399863 2.833104 2.842490 2.179685 2.180752 1.109604 6.045511 4.086409 2.656882 3.837099 3.852057 2.672130 2.503097 3.092836 3.093079 2.503003 1.780620 0.000000 2.435700 3.867034 4.423239 5.105803 5.852876 6.385704 6.745803 1.101365 3.910012 4.684264 3.969338 5.175216 5.354000 6.450214 5.951726 6.501933 7.262361 7.741818 7.001903 0.000000 2.487899 3.005499 3.645723 4.380501 4.797126 5.379859 5.766063 1.102596 2.598832 4.307951 3.177412 4.480488 4.965769 5.497308 4.617682 5.248904 6.352679 6.637665 6.276675 1.798247 0.000000 2.501367 3.156321 3.115960 4.625627 4.489865 5.644376 5.628411 1.101323 3.287808 3.439678 2.385728 5.058133 4.887543 4.904447 4.629202 5.803464 6.636765 6.568629 5.891001 1.797632 1.809030 0.000000 3.3444927 0.9764355 0.8182323 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3240 NPrTT= 15434 LenC2= 3135 LenP2D= 10899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -672.491453518855 -672.544747969364 -0.053294450509 -672.724257965058 -0.179509995694 -672.724975276283 -0.000717311226 -672.727940013026 -0.002964736743 -672.727993634690 -0.000053621663 -672.728000327938 -0.000006693248 -672.728077050720 -0.000076722782 -672.728077227392 -0.000000176672 -672.728077253979 -0.000000026587 -672.728077298515 -0.000000044535 -672.728077299613 -0.000000001098 -672.728077299650 -0.000000000037 -672.728077299663 -0.000000000013 -672.728077300 14 6.706601130556e+02 -2.531508089507e+03 7.139291971261e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24073064. IVT= 60586 IEndB= 60586 NGot= 4160749568 MDV= 4137660692 LenX= 4137660692 LenY= 4137646795 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.67212253e-01 5.72725843e-01 3.51895541e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011508040 -0.031426819 -0.014962805 -0.015175169 0.007269798 -0.001108362 -0.007177442 0.004681186 0.002546495 0.000398637 -0.003698368 -0.000035525 -0.003553764 0.002114624 -0.000430517 -0.002473908 -0.000778751 0.000459959 -0.004966251 0.001405197 0.000919369 0.016741617 0.015076215 0.003340750 0.000437631 0.001257101 0.007948235 0.002455944 -0.003333645 -0.006302513 0.007792278 0.002861356 0.001029083 0.004284399 -0.005507463 0.001731081 0.002408383 0.000062298 -0.007037320 -0.001400790 0.007218028 -0.002055020 -0.000373251 0.001316797 0.008170330 -0.000546998 0.000231011 0.008114399 -0.004408939 -0.005923631 -0.001086980 -0.007542602 0.001953471 0.001461272 -0.000670359 -0.000455483 -0.008023575 0.005277092 -0.002725325 0.000032170 -0.002263087 0.001713758 0.006180072 -0.000751461 0.006688646 -0.000890597 0.031426819 0.006848617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -672.736468431681 -672.736511001897 -0.000042570216 -672.736511404141 -0.000000402244 -672.736511562926 -0.000000158785 -672.736466055432 0.000045507494 -672.736466155282 -0.000000099850 -672.736466152289 0.000000002992 -672.736466157581 -0.000000005292 -672.736466157656 -0.000000000075 -672.736466157664 -0.000000000008 -672.736466157663 0.000000000001 -672.736466158 11 6.700674665874e+02 -2.509643069274e+03 7.033834011373e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24071343. IVT= 60586 IEndB= 60586 NGot= 4160749568 MDV= 4137660692 LenX= 4137660692 LenY= 4137646795 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= 6786 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 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 -88.059964 -9.922911 -9.909387 -9.891769 -9.891088 -9.891075 -9.890741 -9.889035 -7.660726 -5.684285 -5.679547 -5.669379 -0.757165 -0.702038 -0.666948 -0.654400 -0.571864 -0.544885 -0.517009 -0.491494 -0.422853 -0.392344 -0.387333 -0.384033 -0.370041 -0.369524 -0.340880 -0.331029 -0.316915 -0.306818 -0.297522 -0.279625 -0.270856 -0.259634 -0.246417 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-0.10053 0.20165 0.28416 -0.06496 0.19613 0.16163 0.48720 -0.61344 -0.78606 -0.70354 0.05170 -0.41530 0.20248 0.31784 1.65063 -0.78407 0.48768 -0.69107 0.21010 0.38441 -0.36713 0.37222 -0.14076 0.29601 -1.19882 0.04958 0.28951 -0.20684 -0.12054 0.05690 -0.15539 -0.06928 -0.01784 -0.17285 -0.07205 0.04527 0.00019 0.02095 -0.00694 -0.01301 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|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 0.74105 1.22735 0.97772 1.00873 1.06948 0.87293 1.78890 1.80018 1.80592 0.21283 0.21122 0.21051 0.57213 0.71512 0.78631 0.34334 0.68423 0.81683 1.17445 0.81410 0.71364 0.74246 0.78912 0.87672 0.90157 0.09871 0.07404 0.26462 1.17431 0.81422 0.72392 0.61055 0.87233 0.87447 0.90636 0.09097 0.08554 0.18547 1.17430 0.81423 0.72239 0.62846 0.85333 0.88744 0.91518 0.04532 0.14052 0.18579 1.17431 0.81426 0.72321 0.62634 0.85308 0.89135 0.90631 0.06461 0.14988 0.19074 1.17431 0.81426 0.72343 0.62429 0.86715 0.88252 0.90087 0.10735 0.11563 0.18542 1.17431 0.81429 0.72363 0.62049 0.89262 0.85528 0.90432 0.14832 0.06347 0.18588 1.17428 0.81440 0.72181 0.80990 0.89447 0.88143 0.91447 0.21048 0.19611 0.22339 0.51267 0.24616 0.51066 0.27876 0.51602 0.27876 0.51320 0.26970 0.51121 0.28263 0.51456 0.28424 0.51317 0.29635 0.51329 0.29353 0.51470 0.28331 0.51512 0.28458 0.51301 0.29557 0.50642 0.24353 0.50774 0.24204 0.50932 0.23786 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 S C C C C C C C H H H H H H H H H H H H H H 0.155225 -0.449414 -0.338138 -0.366946 -0.394090 -0.395226 -0.382602 -0.840730 0.241170 0.210584 0.205222 0.217094 0.206163 0.201204 0.190489 0.193181 0.201992 0.200304 0.191421 0.250056 0.250225 0.252819 0.00000 -3.65725591e-01 5.35360130e-01 4.14740677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9296 1.3607 1.0542 1.9563 -57.3001 -59.4622 -58.8354 4.2408 2.7324 -0.1329 1.2324 -0.9297 -0.3028 4.2408 2.7324 -0.1329 -32.3525 10.2055 11.0461 -20.3330 12.0529 8.0862 -18.9698 3.1098 1.5854 -0.5203 -1365.5926 -438.0359 -149.1028 46.5506 15.2677 36.9173 -7.7890 17.1743 -3.9647 -327.0257 -276.9226 -100.5733 -1.0150 3.1065 9.9524 0 -672.7364662 4.418E-9 3.699E-5 0.9162947,-0.6911807,-0.225114,3.1529179,2.0314712,-0.0988291 C01 [X(C7H14S1)] -0.3657256 0.5353601 0.4147407 @ 0.000063274 -0.000033230 0.000046168 -0.000025885 -0.000058738 -0.000080265 0.000018888 -0.000011496 -0.000001084 0.000023596 0.000048494 0.000043746 -0.000053207 0.000005141 0.000014208 -0.000060576 0.000048022 -0.000007189 0.000005781 0.000022818 0.000013748 -0.000086003 -0.000098125 -0.000090264 0.000003279 -0.000001105 0.000041225 0.000017835 -0.000013210 -0.000015859 0.000075997 0.000012387 0.000006372 0.000004401 -0.000030631 0.000014541 -0.000017929 -0.000024609 -0.000023670 0.000020621 0.000045864 -0.000037958 0.000007621 0.000025623 0.000024945 -0.000011062 0.000017302 0.000033863 -0.000036286 -0.000016956 -0.000003757 -0.000028515 0.000037459 0.000009941 -0.000011690 0.000014043 -0.000038304 0.000060733 -0.000019711 0.000010542 0.000017341 -0.000017709 0.000034866 0.000011786 0.000048367 0.000004186 116.1399 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:22SCCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000081553 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.1399 0 1 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:22SCCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2920.inp" -scrdir="/scratch/" chk=000081553-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 000081553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 12 12 12 12 12 12 12 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 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 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 (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| 0.000231 0.000061 0.039075 0.010466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.634921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 463.4557521819 116 260 116 36 36 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 22 22 22 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 0 116.1399 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:22SCCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.910069 0.000000 2.872879 1.541867 0.000000 2.797427 1.543877 2.548633 0.000000 4.275902 2.547329 1.551197 2.987504 0.000000 4.224184 2.546986 2.981305 1.550571 2.550968 0.000000 4.749274 2.983886 2.556055 2.561797 1.547191 1.547347 0.000000 1.883356 2.902002 3.396231 4.270114 4.779621 5.436905 5.723249 0.000000 2.456379 1.108540 2.186030 2.179902 2.835720 2.833075 3.403409 2.914600 0.000000 3.005975 2.165897 1.108222 2.808391 2.189538 3.379387 2.830993 3.794593 3.088334 0.000000 3.070576 2.190716 1.106637 3.511885 2.192207 3.989211 3.515064 2.940370 2.515023 1.781349 0.000000 2.942076 2.184627 3.506198 1.106138 3.989934 2.197512 3.522369 4.473634 2.493913 3.813490 4.351085 0.000000 2.936610 2.174031 2.817984 1.109295 3.395834 2.185475 2.841271 4.617699 3.088823 2.622857 3.825461 1.783032 0.000000 5.059179 3.505116 2.188828 3.991739 1.107109 3.514621 2.194603 5.399584 3.841002 2.514785 2.521251 5.037591 4.221361 0.000000 4.615124 2.825084 2.186487 3.400653 1.109967 2.832631 2.181096 4.850935 2.661911 3.101882 2.510032 4.224231 4.078403 1.779756 0.000000 4.568318 2.827930 3.400371 2.183428 2.833917 1.109701 2.180763 5.529860 2.662602 4.068580 4.232823 2.505757 3.096884 3.845381 2.663976 0.000000 4.983070 3.503852 3.983182 2.186012 3.514171 1.107079 2.194187 6.373936 3.837648 4.199942 5.034012 2.531929 2.501543 4.361218 3.844906 1.779436 0.000000 5.811093 3.986466 3.518505 3.521311 2.192740 2.191164 1.107226 6.692446 4.227163 3.844821 4.359282 4.363586 3.851174 2.541626 2.502537 2.499398 2.539577 0.000000 4.902606 3.399863 2.833103 2.842491 2.179685 2.180752 1.109604 6.045511 4.086409 2.656882 3.837099 3.852057 2.672130 2.503097 3.092836 3.093079 2.503003 1.780619 0.000000 2.435699 3.867034 4.423239 5.105803 5.852876 6.385704 6.745802 1.101366 3.910012 4.684264 3.969339 5.175216 5.354000 6.450215 5.951727 6.501933 7.262361 7.741818 7.001903 0.000000 2.487898 3.005499 3.645723 4.380501 4.797126 5.379860 5.766063 1.102596 2.598832 4.307952 3.177412 4.480488 4.965770 5.497308 4.617682 5.248905 6.352679 6.637665 6.276675 1.798246 0.000000 2.501367 3.156321 3.115960 4.625626 4.489864 5.644377 5.628411 1.101323 3.287808 3.439678 2.385728 5.058133 4.887543 4.904447 4.629202 5.803464 6.636764 6.568628 5.891000 1.797632 1.809030 0.000000 C7H14S 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 0 116.1399 AuxInfo=1/0/N:8,7,5,6,3,4,2,1/E:(3,4)(5,6)/rA:22SCCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.3444931 0.9764355 0.8182323 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= 3240 NPrTT= 15434 LenC2= 3135 LenP2D= 10899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.20D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -672.513821904286 -672.556485292995 -0.042663388708 -672.730946634368 -0.174461341373 -672.731971406957 -0.001024772589 -672.736255200312 -0.004283793355 -672.736337100864 -0.000081900552 -672.736346212390 -0.000009111527 -672.736409365492 -0.000063153102 -672.736409418563 -0.000000053071 -672.736409468873 -0.000000050310 -672.736409506344 -0.000000037471 -672.736409507672 -0.000000001327 -672.736409507711 -0.000000000040 -672.736409507719 -0.000000000008 -672.736409508 14 6.700676702491e+02 -2.509643331305e+03 7.033834993660e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24071307. IVT= 60550 IEndB= 60550 NGot= 402653184 MDV= 379564344 LenX= 379564344 LenY= 379550447 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= 6786 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24070356. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.17D-15 1.45D-09 XBig12= 1.09D+02 4.09D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.17D-15 1.45D-09 XBig12= 5.77D+00 4.99D-01. 66 vectors produced by pass 2 Test12= 4.17D-15 1.45D-09 XBig12= 1.81D-02 1.51D-02. 66 vectors produced by pass 3 Test12= 4.17D-15 1.45D-09 XBig12= 3.29D-06 2.44D-04. 28 vectors produced by pass 4 Test12= 4.17D-15 1.45D-09 XBig12= 1.22D-10 1.05D-06. 3 vectors produced by pass 5 Test12= 4.17D-15 1.45D-09 XBig12= 5.73D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.696 3.205 84.376 0.066 3.063 71.365 166.149 4.066 135.849 -2.761 11.352 125.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT495.200S 2017-06-13T08:00:34.000+02:00 -88.05996 -9.92291 -9.90939 -9.89176 -9.89108 -9.89107 -9.89074 -9.88903 -7.66072 -5.68428 -5.67955 -5.66938 -0.75716 -0.70203 -0.66695 -0.65440 -0.57186 -0.54489 -0.51701 -0.49149 -0.42283 -0.39234 -0.38734 -0.38403 -0.37004 -0.36952 -0.34088 -0.33104 -0.31691 -0.30682 -0.29752 -0.27963 -0.27086 -0.25963 -0.24642 -0.17518 0.01531 0.03220 0.09153 0.10148 0.10578 0.11140 0.11526 0.13116 0.14101 0.15637 0.15803 0.16997 0.18073 0.18484 0.19044 0.19875 0.20159 0.21099 0.21595 0.21930 0.22647 0.24057 0.26911 0.27150 0.28524 0.29655 0.30707 0.31840 0.32566 0.34510 0.35888 0.37091 0.38641 0.40685 0.42973 0.45707 0.46479 0.47539 0.48234 0.51073 0.52004 0.56104 0.61927 0.64681 0.70303 0.75646 0.78780 0.84666 0.87897 0.91079 0.95535 0.95974 0.99007 0.99451 1.04221 1.05427 1.08038 1.09477 1.10995 1.11874 1.14497 1.16191 1.18740 1.20523 1.23950 1.30879 1.39559 1.44101 5.16065 5.17761 5.26000 7.41964 22.46192 22.54936 22.59034 22.60242 22.66425 22.67261 22.68464 191.65867 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 S C C C C C C C H H H H H H H H H H H H H H 0.155294 -0.449374 -0.338142 -0.367000 -0.394166 -0.395268 -0.382452 -0.840765 0.241157 0.210575 0.205229 0.217107 0.206163 0.201213 0.190497 0.193168 0.201992 0.200279 0.191382 0.250053 0.250235 0.252823 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S C C C C C C C 0.155294 -0.208216 0.077661 0.056270 -0.002456 -0.000108 0.009209 -0.087653 0.00000 -3.95855253e-01 5.29349641e-01 3.94339818e-01 1.13695586e+02 3.20548597e+00 8.43763463e+01 6.59653853e-02 3.06296873e+00 7.13645090e+01 -24.7931 -3.4001 0.0009 0.0015 0.0017 10.0892 45.2083 104.3682 138.9261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.1047 104.1496 138.9003 172.8127 212.2699 268.6654 302.9860 333.6599 418.5320 425.2796 486.6342 662.7060 708.0868 783.4294 810.2996 844.9361 880.3703 886.0501 913.5294 959.9996 972.9811 992.5688 1044.4605 1050.0246 1077.8546 1108.7825 1122.0866 1183.5630 1203.4931 1251.4204 1255.4181 1261.8339 1299.3295 1323.6119 1329.3930 1334.3415 1337.4882 1341.7937 1350.9792 1448.1808 1458.0824 1461.3759 1462.8258 1464.9951 1468.9186 1476.5011 2966.2324 2968.1992 2968.9274 2975.3488 2980.6963 2989.9498 3000.3100 3028.7718 3029.6415 3038.4216 3044.3159 3053.1361 3111.7904 3125.9281 2.6104 2.0986 1.2763 3.1076 1.7762 3.5867 2.5891 3.0743 2.1918 3.0826 1.6276 6.8884 2.8701 1.4421 3.2770 1.6037 2.1684 1.7424 1.6368 1.1859 1.3133 2.1762 1.8363 1.1505 1.3251 2.6881 1.8656 1.4646 1.3584 1.2902 1.2709 1.2653 1.2577 1.3957 1.3787 1.4143 1.3821 1.2433 1.4219 1.0565 1.0809 1.0869 1.0874 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