Gaussian 09 GINC-KIMIK2035 CBGUSER 000051080 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.17869999999994 0 1 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7955.inp" -scrdir="/scratch/" chk=000051080.chk nprocshared=4 mem=7GB #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 000051080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 5 6 7 7 8 8 9 9 10 11 11 12 12 5 11 4 6 13 4 5 7 8 6 14 9 15 10 16 10 17 18 12 19 20 21 1.7448 1.727 1.3766 1.3691 1.0107 1.3964 1.423 1.4091 1.3995 1.3759 1.0815 1.3996 1.0864 1.3978 1.0848 1.3936 1.0868 1.087 1.3361 1.0861 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 4 4 5 2 2 3 1 1 3 2 2 5 3 3 9 4 4 10 7 7 10 8 8 9 1 1 12 11 11 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 6 13 13 5 7 7 3 8 8 3 6 6 5 14 14 9 15 15 10 16 16 10 17 17 9 18 18 12 19 19 20 21 21 98.4576 110.1754 124.8745 124.95 107.0672 118.774 134.1588 107.1198 130.218 122.6622 126.5072 125.7804 107.7124 107.9252 120.2641 131.8107 119.196 121.1644 119.6396 117.5497 121.4644 120.9859 120.7836 119.5267 119.6896 121.0344 119.4051 119.5605 122.3784 119.3607 118.2609 120.147 122.3583 117.4948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 6 6 13 13 4 4 13 13 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 1 1 3 3 3 3 15 15 4 4 16 16 7 7 17 17 1 1 19 19 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 11 11 4 4 4 4 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 3 6 12 19 3 8 3 8 5 14 5 14 2 8 2 8 1 6 1 6 9 15 9 15 10 16 10 16 2 14 2 14 10 17 10 17 9 18 9 18 8 18 8 18 20 21 20 21 90.0076 -89.9973 -179.9983 -0.0561 0.0088 -179.9974 179.9973 -0.0089 -0.0131 179.9822 179.9984 -0.0063 -0.0012 -179.9956 179.9989 0.0046 179.9892 -0.0067 -0.011 179.9932 -0.011 179.9853 179.9891 -0.0146 -179.992 0.0082 0.001 -179.9989 -179.9839 0.0215 0.012 -179.9826 0.0122 -179.998 -179.9841 0.0057 0.0 -179.9937 179.9999 0.0062 -0.0067 179.987 -179.9965 -0.0028 179.9746 -0.0219 0.0319 -179.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4179 LenP2D= 14382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.13D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00487 0.01900 0.01992 0.02024 0.02048 0.02069 0.02105 0.02125 0.02133 0.02145 0.02147 0.02244 0.02456 0.02614 0.02854 0.02945 0.04390 0.10732 0.15941 0.15998 0.16000 0.16001 0.16003 0.16010 0.16030 0.16354 0.21775 0.22002 0.22555 0.22987 0.24328 0.24552 0.24780 0.25044 0.30661 0.31426 0.35168 0.35195 0.35253 0.35376 0.35417 0.35427 0.35660 0.36175 0.38930 0.40262 0.41547 0.44378 0.45444 0.45900 0.46393 0.46458 0.48129 0.50189 0.51984 0.59723 RFO step: Lambda=-5.36430259D-08. 1 2 3 0.00166061 0.00000249 0.00000000 0.00000204 0.00000029 0.00000029 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 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 3.42989 3.47025 2.65287 2.64430 1.92331 2.72116 2.74218 2.68103 2.66897 2.63618 2.05523 2.66036 2.06972 2.66377 2.07080 2.69732 2.07030 2.07054 2.56004 2.07084 2.06969 2.07019 1.75275 1.91020 2.18715 2.18582 1.86201 2.08269 2.33848 1.87220 2.27748 2.13350 2.22039 2.18140 1.87909 1.90123 2.12815 2.25381 2.07066 2.09664 2.11588 2.04730 2.12556 2.11032 2.11533 2.09022 2.07763 2.11687 2.08364 2.08268 2.15413 1.98095 2.14799 2.09565 2.14251 2.04502 1.31262 -1.91106 -2.98826 0.16923 0.00825 -3.13724 -3.12846 0.00923 -0.00366 3.13919 3.13305 -0.00729 -0.00949 3.13561 3.13296 -0.00513 3.07838 0.00736 -0.06425 -3.13527 0.00359 -3.13362 -3.13687 0.00911 -3.13470 0.00627 0.00249 -3.13972 -3.07542 0.06480 -0.00241 3.13780 0.00031 -3.14006 3.13747 -0.00290 0.00154 3.14133 -3.13944 0.00035 -0.00299 3.14041 3.13739 -0.00240 -3.11366 0.02384 0.01053 -3.13515 -0.00006 0.00009 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00003 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00037 -0.00007 -0.00010 -0.00001 -0.00006 -0.00013 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00005 -0.00001 -0.00001 -0.00009 -0.00001 0.00001 -0.00002 -0.00016 0.00003 -0.00008 0.00005 -0.00001 -0.00006 0.00007 0.00000 -0.00006 0.00007 -0.00005 0.00004 0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00007 0.00005 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00013 -0.00026 0.00038 0.00012 -0.00016 0.00004 0.00205 0.00248 0.00107 0.00104 -0.00021 -0.00006 -0.00021 -0.00006 0.00015 0.00032 0.00015 0.00032 0.00018 0.00005 0.00030 0.00017 0.00029 -0.00009 0.00014 -0.00023 -0.00002 -0.00028 0.00014 -0.00012 -0.00034 -0.00020 -0.00018 -0.00004 -0.00040 -0.00058 -0.00004 -0.00023 -0.00011 -0.00017 0.00016 0.00010 0.00005 0.00008 -0.00009 -0.00006 0.00009 0.00007 0.00015 0.00013 0.00020 0.00025 0.00023 0.00029 -0.00019 0.00013 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00001 0.00009 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00010 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00006 -0.00006 0.00004 -0.00006 0.00002 0.00000 0.00005 -0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00006 0.00005 0.00000 -0.00002 0.00002 -0.00010 0.00003 0.00007 0.00010 -0.00008 -0.00003 -0.00004 0.00031 0.00065 0.00111 0.00006 0.00009 -0.00008 -0.00005 -0.00011 0.00005 0.00003 0.00019 0.00000 -0.00002 -0.00002 -0.00005 0.00024 -0.00006 0.00026 -0.00004 -0.00026 0.00022 -0.00029 0.00018 0.00027 -0.00009 0.00031 -0.00006 -0.00019 -0.00035 0.00010 -0.00006 0.00031 0.00032 -0.00017 -0.00016 -0.00026 -0.00030 0.00010 0.00006 -0.00004 -0.00001 -0.00005 -0.00002 0.00049 0.00020 -0.00002 -0.00031 -0.00013 0.00050 -0.00004 -0.00012 0.00000 -0.00005 -0.00010 0.00004 -0.00001 0.00009 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00007 -0.00001 -0.00001 0.00001 -0.00006 0.00001 -0.00009 0.00008 0.00003 -0.00007 0.00004 0.00000 -0.00008 0.00008 -0.00003 0.00011 -0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00007 0.00004 -0.00001 -0.00001 0.00002 -0.00023 -0.00023 0.00046 0.00022 -0.00023 0.00001 0.00201 0.00279 0.00172 0.00215 -0.00014 0.00003 -0.00028 -0.00011 0.00005 0.00037 0.00019 0.00051 0.00018 0.00003 0.00028 0.00012 0.00052 -0.00015 0.00040 -0.00027 -0.00028 -0.00007 -0.00015 0.00006 -0.00007 -0.00029 0.00012 -0.00010 -0.00058 -0.00094 0.00007 -0.00029 0.00020 0.00015 -0.00002 -0.00007 -0.00021 -0.00022 0.00001 0.00000 0.00005 0.00006 0.00010 0.00011 0.00068 0.00045 0.00021 -0.00002 3.42976 3.47076 2.65283 2.64418 1.92331 2.72110 2.74208 2.68106 2.66897 2.63627 2.05522 2.66034 2.06971 2.66377 2.07078 2.69729 2.07030 2.07053 2.55997 2.07083 2.06968 2.07020 1.75269 1.91021 2.18707 2.18590 1.86204 2.08262 2.33852 1.87220 2.27740 2.13358 2.22036 2.18151 1.87906 1.90122 2.12812 2.25384 2.07068 2.09662 2.11588 2.04727 2.12558 2.11034 2.11535 2.09016 2.07767 2.11686 2.08363 2.08270 2.15390 1.98072 2.14844 2.09587 2.14227 2.04503 1.31464 -1.90827 -2.98654 0.17137 0.00810 -3.13722 -3.12874 0.00912 -0.00361 3.13956 3.13324 -0.00678 -0.00931 3.13563 3.13323 -0.00501 3.07890 0.00721 -0.06384 -3.13554 0.00331 -3.13369 -3.13702 0.00917 -3.13477 0.00598 0.00261 -3.13982 -3.07600 0.06386 -0.00235 3.13752 0.00051 -3.13991 3.13745 -0.00296 0.00133 3.14111 -3.13943 0.00035 -0.00294 3.14047 3.13749 -0.00229 -3.11298 0.02429 0.01075 -3.13517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.009237 0.001661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.080408e-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 5 6 7 7 8 8 9 9 10 11 11 12 12 5 11 4 6 13 4 5 7 8 6 14 9 15 10 16 10 17 18 12 19 20 21 1.815 1.8364 1.4038 1.3993 1.0178 1.44 1.4511 1.4187 1.4124 1.395 1.0876 1.4078 1.0953 1.4096 1.0958 1.4274 1.0956 1.0957 1.3547 1.0958 1.0952 1.0955 -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 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 5 4 4 6 4 4 5 2 2 3 1 1 3 2 2 5 3 3 9 4 4 10 7 7 10 8 8 9 1 1 12 11 11 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 6 13 13 5 7 7 3 8 8 3 6 6 5 14 14 9 15 15 10 16 16 10 17 17 9 18 18 12 19 19 20 21 21 100.4253 109.4463 125.3147 125.2384 106.6854 119.3296 133.985 107.2693 130.4898 122.2405 127.2188 124.9851 107.6639 108.9322 121.9338 129.134 118.6402 120.1284 121.2309 117.3019 121.7858 120.9123 121.1996 119.761 119.0394 121.2876 119.3837 119.3286 123.4225 113.5003 123.0706 120.0721 122.7565 117.1709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 5 5 6 6 13 13 4 4 13 13 5 5 7 7 4 4 7 7 4 4 5 5 2 2 3 3 1 1 3 3 3 3 15 15 4 4 16 16 7 7 17 17 1 1 19 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 11 11 4 4 4 4 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 3 6 12 19 3 8 3 8 5 14 5 14 2 8 2 8 1 6 1 6 9 15 9 15 10 16 10 16 2 14 2 14 10 17 10 17 9 18 9 18 8 18 8 18 20 21 20 75.2078 -109.4959 -171.2148 9.6959 0.4725 -179.7509 -179.2476 0.529 -0.2098 179.8622 179.5105 -0.4175 -0.5437 179.6571 179.5052 -0.294 176.3783 0.4215 -3.681 -179.6378 0.2057 -179.5432 -179.7291 0.522 -179.6051 0.3593 0.1427 -179.8929 -176.2086 3.7126 -0.1383 179.7829 0.0177 -179.9121 179.7636 -0.1661 0.0883 179.9848 -179.8765 0.02 -0.1712 179.9322 179.7591 -0.1375 -178.3998 1.3657 0.6035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.17869999999994 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.914890 0.000000 2.832614 2.230863 0.000000 3.966739 1.376632 1.396384 0.000000 1.744798 2.219730 1.423049 2.267458 0.000000 2.782926 1.369132 2.260435 2.251611 1.375903 0.000000 3.464883 3.557513 1.409051 2.414441 2.608499 3.655193 0.000000 5.243413 2.518292 2.453144 1.399518 3.611914 3.621684 2.830510 0.000000 4.853562 4.121416 2.422433 2.763920 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74098 1.22743 0.97673 1.00776 1.07838 0.83777 1.79431 1.80755 1.79697 0.21097 0.20897 0.21054 0.65650 0.82380 0.69024 0.35657 0.78686 0.48295 1.15908 0.83115 0.83013 0.69688 1.00462 1.00584 1.14031 0.12377 0.16143 0.42403 1.17425 0.81384 0.75629 0.37391 0.89985 0.93602 0.82441 -0.24946 -0.06700 0.16694 1.17425 0.81390 0.76261 0.26043 0.95389 0.82815 0.85214 -0.05657 0.01118 0.17673 1.17416 0.81399 0.72767 0.62386 0.88561 0.91001 0.88365 -0.02139 0.13190 0.24221 1.17434 0.81412 0.75953 0.47142 0.82402 0.96738 0.82103 0.09590 0.14672 0.21239 1.17435 0.81403 0.75135 0.54872 0.92564 0.92131 0.77995 0.14663 0.11835 0.23502 1.17430 0.81415 0.74654 0.51526 0.90779 0.93081 0.81087 0.09793 0.11333 0.24701 1.17436 0.81414 0.75354 0.50738 0.90757 0.93613 0.78778 -0.00994 0.14902 0.22680 1.17437 0.81415 0.75507 0.50882 0.93251 0.90976 0.78435 0.13057 -0.02016 0.22614 1.17441 0.81417 0.77121 0.51427 0.93908 0.81585 0.88007 0.10650 0.24353 0.08283 1.17435 0.81436 0.74825 0.54089 0.90118 0.80935 0.93666 0.13317 0.24642 0.23084 0.49721 0.19248 0.51552 0.20706 0.51776 0.22721 0.51982 0.24858 0.51980 0.25036 0.51988 0.25072 0.51177 0.22255 0.51524 0.26238 0.51675 0.25503 -1.9232 -2.5641 1.6290 3.5954 -74.9515 -64.8713 -80.4224 3.0012 -0.1223 -2.9067 -1.5365 8.5438 -7.0073 3.0012 -0.1223 -2.9067 -83.3831 -37.0393 20.2205 -37.7869 4.9681 17.9069 -13.2442 -1.9411 7.9713 4.7809 -2381.8336 -603.5844 -242.4264 39.7426 9.3609 -21.9197 -27.0637 60.5032 6.9608 -505.7895 -456.9397 -171.2577 -1.1954 1.8768 11.4365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.17869999999994 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.030061 0.000000 2.930209 2.290086 0.000000 4.092267 1.403836 1.439974 0.000000 1.815021 2.273932 1.451101 2.319290 0.000000 2.853738 1.399303 2.297872 2.288403 1.395007 0.000000 3.560467 3.626848 1.418738 2.467336 2.641584 3.701398 0.000000 5.379732 2.557407 2.497640 1.412360 3.673221 3.673604 2.888692 0.000000 4.956824 4.180644 2.430917 2.798927 3.848967 4.657897 1.407800 2.472686 0.000000 5.710028 3.769209 2.827319 2.409999 4.246247 4.646736 2.470046 1.409607 1.427361 0.000000 1.836379 4.843038 3.561224 4.744064 2.805860 3.825148 3.887072 5.892263 5.197974 6.058036 0.000000 2.819240 6.196006 4.817076 6.061137 4.114383 5.141868 4.918360 7.157045 6.193274 7.190569 1.354715 0.000000 4.952341 1.017771 3.273984 2.158351 3.251977 2.153449 4.555559 2.919437 4.938054 4.282357 5.755258 7.104427 0.000000 3.188527 2.179637 3.363849 3.318265 2.245879 1.087581 4.747912 4.660708 5.743684 5.708098 4.187080 5.410215 2.563449 0.000000 3.296633 4.474479 2.184557 3.464261 2.977821 4.258664 1.095250 3.983933 2.186409 3.467885 3.471368 4.280260 5.454250 5.216341 0.000000 6.286946 2.904309 3.496471 2.196831 4.513152 4.222991 3.984494 1.095820 3.468467 2.185152 6.824143 8.117411 2.879531 5.083591 5.079733 0.000000 5.668791 5.275276 3.427652 3.894202 4.786064 5.700919 2.171018 3.452356 1.095558 2.180765 5.772216 6.602717 6.028754 6.780925 2.519535 4.357357 0.000000 6.794716 4.700766 3.922773 3.408400 5.340166 5.683520 3.452115 2.168671 2.184027 1.095684 7.086922 8.179904 5.075514 6.726537 4.361074 2.510203 2.495845 0.000000 2.485569 4.399155 3.268946 4.266314 2.725637 3.585513 3.665848 5.332565 4.835717 5.548314 1.095844 2.157843 5.262007 4.038372 3.483611 6.207498 5.468104 6.543384 0.000000 3.827419 6.846648 5.486117 6.666002 4.912889 5.884011 5.495929 7.671824 6.656361 7.645312 2.126442 1.095233 7.723540 6.159862 4.871662 8.610367 6.991241 8.577909 2.501690 0.000000 3.021591 6.815346 5.399443 6.707192 4.619846 5.673342 5.459459 7.837894 6.776313 7.844651 2.154380 1.095496 7.736942 5.871696 4.710276 8.823163 7.136810 8.844435 3.140590 1.869610 0.000000 1.5350168 0.5408630 0.4317155 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= 145 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4165 LenP2D= 14254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.69D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -838.314796709288 -838.377337105419 -0.062540396131 -838.524290973595 -0.146953868176 -838.534675082634 -0.010384109039 -838.556540554197 -0.021865471563 -838.557058426030 -0.000517871833 -838.557127684581 -0.000069258551 -838.557139069681 -0.000011385100 -838.557140428980 -0.000001359299 -838.557105288164 0.000035140816 -838.557105397211 -0.000000109048 -838.557105385978 0.000000011234 -838.557105468158 -0.000000082180 -838.557105472690 -0.000000004532 -838.557105472761 -0.000000000071 -838.557105472785 -0.000000000024 -838.557105472807 -0.000000000022 -838.557105473 17 8.362145262863e+02 -3.414647531236e+03 1.017541603231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.56629131e-01 -1.00881287e+00 6.40885477e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005421460 -0.001153336 -0.042960200 -0.015694923 -0.023209341 0.009022905 0.005760073 0.026453291 -0.007078685 -0.023246983 -0.007107062 0.007466729 -0.001964681 -0.004202829 -0.003859660 0.010315635 -0.013425616 -0.001169987 0.002868161 0.008157002 -0.002181425 -0.005530555 -0.003456072 0.002235209 0.014018063 0.013706853 -0.006343156 -0.017309785 -0.010593930 0.006614670 0.011416739 0.007880621 0.031493086 0.018587050 0.008583270 0.004868812 -0.003107395 -0.005529817 0.001719006 0.005795471 -0.000729011 -0.001683649 0.005720704 0.002580588 -0.002199623 -0.005440792 -0.004794924 0.002393695 -0.001460650 0.005590744 -0.000660356 -0.005746919 0.001212512 0.001301376 -0.009107306 -0.003890072 0.000801796 0.003276596 0.001737257 0.005149090 0.005430037 0.002189873 -0.004929634 0.042960200 0.010970082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -838.572300736876 -838.572338965191 -0.000038228315 -838.572338762958 0.000000202233 -838.572385561277 -0.000046798319 -838.572385515942 0.000000045335 -838.572385600492 -0.000000084550 -838.572385714984 -0.000000114492 -838.572385717889 -0.000000002905 -838.572385717988 -0.000000000099 -838.572385718023 -0.000000000035 -838.572385718018 0.000000000005 -838.572385718 11 8.352377580848e+02 -3.382378466258e+03 1.002029155897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -88.091107 -14.054316 -9.945582 -9.945446 -9.925425 -9.925238 -9.911268 -9.911145 -9.905209 -9.903266 -9.900315 -9.892250 -7.692216 -5.715435 -5.710189 -5.701557 -0.907567 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1.192979 1.266457 1.287142 1.308010 1.440451 1.465842 5.138263 5.149178 5.233446 7.479482 22.284083 22.374063 22.497111 22.549432 22.574798 22.632226 22.673308 22.680896 22.727408 22.782979 31.482804 191.740377 121.096114 22.045397 15.955968 15.954399 15.954665 15.957227 15.952998 15.955623 15.956749 15.955056 15.956410 15.957177 18.392739 17.452838 17.460978 17.472880 1.823845 1.581127 1.793676 1.675652 1.678429 1.699862 1.871546 1.498742 1.592907 1.531155 1.320825 1.524123 1.489222 1.219099 1.312395 1.349311 1.176343 1.264056 1.338440 1.422798 1.504128 1.433094 1.397599 1.115927 1.634309 1.267596 1.284327 1.269979 1.437248 1.633902 1.455347 1.372270 1.560939 1.711875 1.939833 1.730162 1.871661 1.213718 1.352258 1.486657 1.396453 1.205837 1.230515 1.336187 1.336541 1.297541 1.592355 0.961071 0.844616 1.236614 1.436391 1.272535 1.229687 1.358995 1.483336 1.496270 1.352609 1.326235 1.589242 1.392479 1.754581 2.087498 1.398031 1.636736 1.763746 1.685730 1.825195 1.730556 1.767664 1.610636 1.723646 1.851839 2.104591 2.494283 1.878022 2.081727 2.209482 1.669418 1.767646 2.156731 2.501763 2.124123 2.859482 2.073911 2.171734 3.107346 2.374150 2.714086 2.736607 2.529096 2.345734 2.439952 2.714179 2.864042 2.828833 2.700051 2.982249 2.908821 2.966800 3.003901 2.975360 2.840460 2.723743 2.840067 2.822732 2.663837 2.582875 2.823361 2.580922 2.940741 2.761584 2.874600 3.493207 3.214695 13.872056 13.848568 13.889298 29.789570 57.408020 57.392672 57.402849 57.410665 57.404755 57.400302 57.400944 57.397766 57.392364 57.380190 80.072630 495.297345 8.352377580848D+02 PT1092.600S 2017-05-16T06:45:12.000+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 S N C C C C C C C C C C H H H H H H H H H 0.304710 -0.377233 0.370947 0.223292 -0.371652 -0.286840 -0.415353 -0.357977 -0.246797 -0.215579 -0.341925 -0.535485 0.310318 0.277427 0.255028 0.231605 0.229838 0.229397 0.265674 0.222385 0.228218 0.00000 -9.92524 -9.91127 -9.91114 -9.90521 -9.90327 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5.13826 5.14918 5.23345 7.47948 22.28408 22.37406 22.49711 22.54943 22.57480 22.63223 22.67331 22.68090 22.72741 22.78298 31.48280 191.74038 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 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 -88.09111 -14.05432 -9.94558 -9.94545 -9.92542 -9.92524 -9.91127 -9.91114 -9.90521 -9.90327 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22736 0.97782 1.00747 1.08055 0.86492 1.79294 1.80579 1.79684 0.21156 0.20950 0.21107 0.63244 0.79684 0.68012 0.40931 0.76984 0.56937 1.15913 0.83117 0.82678 0.72348 0.98849 0.98909 1.14342 0.14463 0.16337 0.44349 1.17433 0.81391 0.75407 0.41994 0.87922 0.92815 0.81381 -0.25296 -0.06132 0.18707 1.17433 0.81397 0.76088 0.30656 0.94574 0.80691 0.83949 -0.07530 -0.00145 0.18896 1.17428 0.81405 0.72519 0.64915 0.85034 0.89859 0.86749 -0.01455 0.10232 0.25429 1.17439 0.81418 0.75942 0.48496 0.80610 0.96513 0.81315 0.08478 0.15022 0.23024 1.17437 0.81405 0.75138 0.55617 0.92665 0.91498 0.77273 0.14304 0.10596 0.23734 1.17433 0.81418 0.74675 0.52497 0.90361 0.92483 0.80277 0.09866 0.09709 0.25230 1.17440 0.81418 0.75301 0.52378 0.89794 0.93114 0.77775 -0.01780 0.15138 0.23978 1.17442 0.81419 0.75471 0.52456 0.92351 0.90294 0.77390 0.12228 -0.01731 0.23950 1.17456 0.81421 0.76615 0.55058 0.90581 0.81121 0.84101 0.12426 0.19964 0.11712 1.17440 0.81439 0.75035 0.55477 0.87963 0.81645 0.92788 0.15046 0.22302 0.21339 0.49279 0.19658 0.51207 0.20996 0.51313 0.23411 0.51455 0.25684 0.51587 0.26078 0.51585 0.26086 0.50810 0.23358 0.50949 0.27053 0.51058 0.26282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N C C C C C C C C C C H H H H H H H H H 0.215220 -0.413036 0.343795 0.239908 -0.321145 -0.282561 -0.396666 -0.339477 -0.245566 -0.212699 -0.304555 -0.504727 0.310631 0.277967 0.252760 0.228608 0.223352 0.223287 0.258312 0.219988 0.226603 0.00000 -7.68585444e-01 -8.45984299e-01 5.91425646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9535 -2.1503 1.5033 3.2711 -73.3623 -63.6922 -81.4635 5.6968 -0.0178 -1.4179 -0.5230 9.1471 -8.6242 5.6968 -0.0178 -1.4179 -86.3480 -25.3824 15.9196 -39.2789 14.2865 15.9578 -13.8712 4.9008 6.9522 5.4776 -2396.0122 -686.0951 -227.4769 54.2031 9.4042 -26.6566 -45.3401 65.6147 -21.7571 -508.6266 -464.6332 -187.7372 -3.6149 8.4879 6.0832 0 -838.5723857 6.417E-9 2.919E-5 -0.3888216,6.8006716,-6.41185,4.2354274,-0.0132031,-1.0541431 C01 [X(C10H9N1S1)] -0.7685854 -0.8459843 0.5914256 @ -0.000078423 -0.000051421 -0.000042299 0.000038587 0.000009507 -0.000006107 0.000015096 -0.000060661 0.000006790 0.000020780 0.000012679 -0.000024403 0.000046936 0.000068154 -0.000061472 -0.000042612 -0.000020105 0.000039415 -0.000000541 0.000015827 0.000012966 -0.000010625 -0.000014703 0.000012445 -0.000020679 -0.000011789 0.000001216 0.000012837 0.000014309 -0.000004160 0.000052292 0.000066119 0.000102663 -0.000022260 -0.000002124 0.000011155 -0.000003274 0.000006475 0.000009081 -0.000011603 -0.000004117 -0.000012671 -0.000005943 0.000002573 -0.000001026 0.000004776 0.000000905 -0.000003964 0.000008551 -0.000002508 -0.000000840 0.000000959 -0.000006260 -0.000000901 -0.000010240 -0.000017547 -0.000018946 0.000012064 -0.000002166 -0.000011054 -0.000006676 -0.000003146 -0.000007888 166.17869999999994 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000051080 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.17869999999994 0 1 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1205.inp" -scrdir="/scratch/" chk=000051080-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 000051080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000156 0.000046 0.080924 0.022667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.056401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.5391860286 146 336 146 46 46 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 21 21 21 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 0 166.17869999999994 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.030060 0.000000 2.930209 2.290087 0.000000 4.092267 1.403836 1.439975 0.000000 1.815020 2.273932 1.451102 2.319291 0.000000 2.853739 1.399302 2.297872 2.288402 1.395007 0.000000 3.560466 3.626848 1.418737 2.467337 2.641584 3.701398 0.000000 5.379732 2.557408 2.497640 1.412360 3.673221 3.673604 2.888692 0.000000 4.956823 4.180644 2.430916 2.798927 3.848967 4.657896 1.407800 2.472686 0.000000 5.710028 3.769210 2.827318 2.409999 4.246247 4.646735 2.470046 1.409607 1.427361 0.000000 1.836379 4.843037 3.561224 4.744064 2.805859 3.825148 3.887072 5.892263 5.197974 6.058035 0.000000 2.819240 6.196006 4.817076 6.061137 4.114384 5.141868 4.918360 7.157045 6.193273 7.190569 1.354716 0.000000 4.952341 1.017771 3.273984 2.158351 3.251977 2.153449 4.555559 2.919437 4.938054 4.282357 5.755258 7.104427 0.000000 3.188527 2.179636 3.363850 3.318265 2.245879 1.087581 4.747912 4.660708 5.743683 5.708098 4.187080 5.410216 2.563449 0.000000 3.296633 4.474479 2.184557 3.464262 2.977822 4.258664 1.095250 3.983933 2.186409 3.467884 3.471368 4.280261 5.454250 5.216342 0.000000 6.286945 2.904309 3.496471 2.196830 4.513152 4.222990 3.984494 1.095820 3.468467 2.185153 6.824143 8.117411 2.879530 5.083590 5.079733 0.000000 5.668790 5.275277 3.427651 3.894202 4.786064 5.700919 2.171018 3.452356 1.095558 2.180764 5.772216 6.602716 6.028754 6.780925 2.519535 4.357358 0.000000 6.794716 4.700767 3.922773 3.408401 5.340167 5.683520 3.452116 2.168671 2.184027 1.095684 7.086922 8.179904 5.075515 6.726537 4.361074 2.510204 2.495845 0.000000 2.485568 4.399155 3.268946 4.266314 2.725638 3.585513 3.665848 5.332565 4.835717 5.548313 1.095843 2.157844 5.262007 4.038372 3.483611 6.207497 5.468104 6.543384 0.000000 3.827418 6.846648 5.486117 6.666003 4.912889 5.884010 5.495929 7.671823 6.656360 7.645311 2.126442 1.095233 7.723540 6.159862 4.871662 8.610366 6.991240 8.577909 2.501690 0.000000 3.021591 6.815346 5.399443 6.707193 4.619846 5.673342 5.459458 7.837894 6.776313 7.844650 2.154381 1.095496 7.736942 5.871696 4.710277 8.823163 7.136810 8.844435 3.140590 1.869610 0.000000 C10H9NS 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 0 166.17869999999994 AuxInfo=1/0/N:12,11,9,10,7,8,6,3,4,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21SNC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s1s3;s2s5;s3;s4;s7;s8s9;s1;s11;s2;s6;s7;s8;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5350168 0.5408631 0.4317155 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= 4465 NPrTT= 22433 LenC2= 4165 LenP2D= 14254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.69D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -838.355639400011 -838.401873122784 -0.046233722773 -838.538149405318 -0.136276282534 -838.547336649043 -0.009187243725 -838.571258916537 -0.023922267495 -838.572073258340 -0.000814341803 -838.572155638869 -0.000082380529 -838.572172453432 -0.000016814563 -838.572174057757 -0.000001604325 -838.572380137418 -0.000206079661 -838.572380230726 -0.000000093308 -838.572380259760 -0.000000029035 -838.572380346668 -0.000000086908 -838.572380351227 -0.000000004559 -838.572380351492 -0.000000000264 -838.572380351501 -0.000000000009 -838.572380351500 0.000000000001 -838.572380351 17 8.352378158799e+02 -3.382378642124e+03 1.002029259864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177090. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 3.55D+02 1.01D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 5.77D+01 1.25D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 6.39D-01 1.01D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 2.64D-04 1.43D-03. 47 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 6.89D-08 4.02D-05. 9 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 8.33D-12 4.58D-07. 3 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 1.48D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 311 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.830 6.601 138.495 2.959 0.910 70.898 322.504 18.655 303.111 16.077 7.479 121.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT738.800S 2017-05-16T06:48:24.000+02:00 -88.09111 -14.05431 -9.94558 -9.94544 -9.92542 -9.92524 -9.91126 -9.91114 -9.90521 -9.90326 -9.90031 -9.89225 -7.69222 -5.71544 -5.71019 -5.70156 -0.90757 -0.76830 -0.74717 -0.70665 -0.67318 -0.66231 -0.63591 -0.57074 -0.54246 -0.52463 -0.49677 -0.48732 -0.44296 -0.42812 -0.41642 -0.39158 -0.38723 -0.38643 -0.36868 -0.36504 -0.33828 -0.32048 -0.30549 -0.30022 -0.28622 -0.27119 -0.25035 -0.20760 -0.19425 -0.18121 -0.05112 -0.02499 -0.01412 -0.00180 0.02341 0.04945 0.06130 0.10298 0.10764 0.11520 0.12380 0.13144 0.14479 0.14982 0.15238 0.15597 0.19305 0.20421 0.21385 0.21712 0.22386 0.25077 0.26217 0.27346 0.28379 0.28623 0.30128 0.30393 0.31387 0.32828 0.33259 0.34454 0.34707 0.35421 0.35999 0.36790 0.38250 0.39097 0.39948 0.41054 0.42016 0.42203 0.42510 0.44662 0.45681 0.47983 0.49530 0.50222 0.51693 0.52850 0.55689 0.56546 0.56822 0.58487 0.60278 0.61863 0.63969 0.66102 0.70386 0.71149 0.73148 0.74500 0.78823 0.81257 0.82875 0.87587 0.90273 0.91250 0.92524 0.94411 0.98090 1.00699 1.07025 1.08819 1.10043 1.13024 1.16645 1.17841 1.19298 1.26647 1.28715 1.30800 1.44047 1.46585 5.13826 5.14919 5.23345 7.47948 22.28409 22.37406 22.49711 22.54944 22.57480 22.63223 22.67330 22.68090 22.72741 22.78298 31.48280 191.74038 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 S N C C C C C C C C C C H H H H H H H H H 0.215221 -0.413011 0.343791 0.239791 -0.321064 -0.282650 -0.396615 -0.339425 -0.245564 -0.212675 -0.304554 -0.504726 0.310629 0.277975 0.252755 0.228599 0.223353 0.223272 0.258301 0.219995 0.226603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N C C C C C C C C C C 0.215221 -0.102382 0.343791 0.239791 -0.321064 -0.004675 -0.143860 -0.110827 -0.022211 0.010598 -0.046252 -0.058129 0.00000 8.35609812e-01 7.55627535e-01 6.22087486e-01 1.82829734e+02 6.60115703e+00 1.38494507e+02 2.95854769e+00 9.09721424e-01 7.08980661e+01 -11.0195 -2.7610 -0.0023 0.0007 0.0014 2.8313 23.8180 72.9969 75.4371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8080 72.9837 75.4314 155.4023 189.6571 218.1108 314.2451 339.5863 423.1774 445.1042 464.8654 529.6731 550.2516 568.9983 577.2231 611.6980 636.9079 650.5124 752.3896 755.5226 766.0967 807.4935 857.9759 864.1653 889.2215 938.5243 952.8099 977.9022 982.5606 1009.6105 1022.7638 1090.9964 1126.6814 1165.4689 1200.4463 1243.1069 1252.3074 1279.4718 1323.5259 1369.6172 1389.6670 1416.6067 1453.9160 1481.9069 1513.5350 1586.0130 1601.3292 1630.0299 3098.9128 3126.9040 3136.8730 3149.2359 3150.7694 3165.9437 3208.1970 3237.4770 3607.4469 4.7473 2.9673 2.1840 6.7180 5.2423 4.0451 3.8040 6.6758 2.8902 4.8108 5.8502 1.2738 6.2857 1.5438 2.8536 3.3234 7.1879 3.6957 1.3591 5.2549 3.6442 1.4034 1.4740 5.0032 1.3815 1.3724 1.0704 1.3044 5.7539 2.1159 1.4262 1.6541 1.4591 1.0873 2.3200 1.6612 1.2136 2.5236 2.1990 3.0895 1.2038 2.7208 4.1606 2.8972 4.8178 6.2553 4.2196 7.1652 1.0586 1.0853 1.0892 1.0978 1.0953 1.1002 1.1146 1.0993 1.0810 0.0016 0.0093 0.0073 0.0956 0.1111 0.1134 0.2213 0.4536 0.3049 0.5616 0.7449 0.2106 1.1213 0.2945 0.5602 0.7327 1.7179 0.9214 0.4533 1.7673 1.2601 0.5391 0.6393 2.2013 0.6436 0.7122 0.5725 0.7349 3.2729 1.2707 0.8790 1.1600 1.0913 0.8701 1.9698 1.5124 1.1214 2.4341 2.2696 3.4146 1.3697 3.2170 5.1818 3.7486 6.5025 9.2707 6.3750 11.2168 5.9899 6.2521 6.3146 6.4148 6.4067 6.4972 6.7591 6.7884 8.2883 0.6511 1.4449 0.4173 0.7665 0.2245 9.4998 0.3722 1.6974 12.5734 1.0890 9.4871 97.1793 3.5904 13.8866 11.3990 1.3060 3.7527 16.7272 108.3275 7.7480 12.6177 16.5178 0.9689 0.6559 60.0472 4.1401 51.5868 0.0430 20.7558 12.0946 27.9201 29.7011 8.8652 1.4696 15.5578 20.0388 2.7926 1.4085 9.2259 36.7835 6.5947 7.6326 17.0918 2.5540 2.1188 5.5013 82.8614 2.7893 1.8106 0.4383 9.3555 3.6464 27.2202 25.0812 12.2055 0.2847 67.3168 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.03 0.13 0.06 0.07 0.03 -0.10 -0.04 0.04 0.03 0.01 0.01 -0.04 0.00 0.08 0.01 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