Gaussian 09 GINC-KIMIK2020 CBGUSER 000246991 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1942 0 1 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22SSCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23777.inp" -scrdir="/scratch/" chk=000246991.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 5 7 6 8 4 5 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 1.824 1.8066 1.824 1.8066 1.5392 1.5234 1.11 1.11 1.5234 1.11 1.11 1.1048 1.1048 1.1048 1.1049 1.0986 1.0946 1.0946 1.0946 1.0986 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 4 5 5 9 3 3 3 6 6 11 1 1 1 3 3 13 2 2 2 4 4 15 1 1 1 17 17 18 2 2 2 20 20 21 1 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 7 8 5 9 10 9 10 10 6 11 12 11 12 12 3 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 102.2873 102.2874 110.7421 109.6452 109.6422 110.427 110.4269 105.8401 110.7421 109.6452 109.6422 110.4269 110.427 105.84 106.2373 110.1081 110.1077 111.5771 111.5764 107.2627 106.2372 110.1083 110.1075 111.5773 111.5761 107.2628 107.6289 111.9639 111.9639 108.0709 108.0692 108.9884 111.9639 107.6288 111.9639 108.0691 108.9884 108.071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 6 6 6 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 6 6 6 8 8 8 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 3 13 14 17 18 19 4 15 16 20 21 22 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 16 -179.9781 59.0567 -59.014 179.9919 61.3647 -61.3832 -179.9771 59.0575 -59.0134 -61.3848 179.9903 61.3631 -179.9757 -57.8718 57.9223 -57.8716 64.2323 -179.9736 57.9225 -179.9736 -64.1795 -179.985 -59.9696 60.0005 58.3695 178.3848 -61.645 -58.3434 61.6719 -178.3579 -179.9817 -59.966 60.0043 58.3728 178.3885 -61.6412 -58.34 61.6757 -178.354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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= 3570 NPrTT= 16498 LenC2= 3207 LenP2D= 10265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.99D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00248 0.00283 0.00283 0.00456 0.00456 0.03623 0.03623 0.04852 0.04895 0.05039 0.05039 0.05266 0.05662 0.08161 0.08176 0.09629 0.09755 0.10230 0.10230 0.10394 0.11151 0.12075 0.12075 0.12483 0.13618 0.13618 0.16000 0.16000 0.16000 0.16000 0.16364 0.19765 0.21901 0.22031 0.22308 0.23072 0.24316 0.24949 0.25000 0.25602 0.27128 0.29564 0.30037 0.31498 0.32596 0.32597 0.32598 0.32786 0.33151 0.33152 0.33153 0.33327 0.33834 0.33870 0.34283 0.34283 0.34283 0.34547 RFO step: Lambda=-3.40440388D-06. 1 2 0.00158898 0.00000035 0.00000070 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.58308 3.55683 3.58308 3.55683 2.92756 2.90997 2.09374 2.09374 2.90997 2.09374 2.09374 2.08874 2.08874 2.08874 2.08874 2.08179 2.08340 2.08340 2.08340 2.08179 2.08340 1.72272 1.72272 1.94931 1.91471 1.91468 1.90790 1.90792 1.86750 1.94931 1.91470 1.91469 1.90790 1.90792 1.86750 1.91415 1.88628 1.88623 1.93603 1.93602 1.90376 1.91415 1.88626 1.88625 1.93603 1.93602 1.90376 1.86185 1.92791 1.92795 1.91083 1.91083 1.92342 1.92793 1.86185 1.92793 1.91083 1.92342 1.91083 -3.14102 1.02957 -1.02845 3.14129 1.06598 -1.06657 -3.14154 1.02905 -1.02897 -1.06611 -3.14143 1.06644 -3.14146 -1.02320 1.02347 -1.02320 1.09505 -3.14146 1.02347 -3.14146 -1.09479 -3.14126 -1.05897 1.05968 1.01973 3.10203 -1.06251 -1.01909 1.06320 -3.10133 3.14157 -1.05934 1.05931 1.01939 3.10167 -1.06287 -1.01944 1.06284 -3.10169 -0.00008 -0.00007 -0.00008 -0.00007 0.00011 -0.00069 0.00002 0.00002 -0.00069 0.00002 0.00002 -0.00005 -0.00005 -0.00005 -0.00005 -0.00029 -0.00018 -0.00018 -0.00018 -0.00029 -0.00018 -0.00026 -0.00026 -0.00001 -0.00004 -0.00003 0.00006 0.00006 -0.00004 -0.00001 -0.00004 -0.00003 0.00006 0.00006 -0.00004 -0.00030 0.00010 0.00010 0.00009 0.00009 -0.00008 -0.00030 0.00010 0.00010 0.00009 0.00009 -0.00008 0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00010 -0.00004 0.00004 -0.00004 -0.00003 0.00010 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00004 -0.00005 0.00004 0.00009 0.00000 -0.00005 0.00000 -0.00009 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00021 0.00027 0.00021 0.00027 0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00008 -0.00008 -0.00008 -0.00003 -0.00008 -0.00021 -0.00021 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00003 0.00005 -0.00023 -0.00023 0.00012 0.00012 0.00016 0.00005 -0.00023 -0.00023 0.00012 0.00012 0.00016 0.00005 -0.00027 -0.00027 0.00017 0.00017 0.00016 -0.00027 0.00005 -0.00027 0.00017 0.00016 0.00017 0.00000 -0.00003 0.00003 0.00000 -0.00009 0.00008 0.00000 -0.00004 0.00003 0.00009 0.00000 -0.00008 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 -0.00018 0.00018 0.00002 -0.00017 0.00020 -0.00002 -0.00020 0.00017 0.00000 -0.00019 0.00018 0.00001 -0.00017 0.00020 -0.00002 -0.00020 0.00016 -0.00021 -0.00022 -0.00021 -0.00022 0.00050 -0.00223 0.00006 0.00006 -0.00223 0.00006 0.00006 -0.00014 -0.00014 -0.00014 -0.00014 -0.00085 -0.00049 -0.00049 -0.00049 -0.00085 -0.00049 -0.00093 -0.00093 0.00027 -0.00047 -0.00047 0.00071 0.00070 -0.00078 0.00027 -0.00047 -0.00047 0.00071 0.00070 -0.00078 -0.00117 0.00056 0.00057 0.00032 0.00032 -0.00058 -0.00117 0.00056 0.00057 0.00032 0.00032 -0.00058 0.00020 -0.00011 -0.00011 -0.00035 -0.00034 0.00068 -0.00011 0.00020 -0.00010 -0.00035 0.00068 -0.00034 -0.00026 -0.00029 -0.00022 0.00008 0.00044 -0.00027 -0.00007 -0.00010 -0.00003 -0.00040 -0.00003 0.00032 -0.00005 0.00070 -0.00079 0.00070 0.00145 -0.00004 -0.00079 -0.00004 -0.00153 0.00000 0.00014 -0.00015 -0.00007 0.00007 -0.00022 0.00006 0.00021 -0.00009 -0.00006 0.00007 -0.00022 -0.00013 0.00001 -0.00029 0.00000 0.00014 -0.00016 0.00000 0.00005 0.00000 0.00005 0.00052 -0.00227 0.00004 0.00005 -0.00227 0.00004 0.00004 -0.00019 -0.00019 -0.00019 -0.00019 -0.00088 -0.00057 -0.00057 -0.00057 -0.00088 -0.00057 -0.00113 -0.00113 0.00023 -0.00046 -0.00046 0.00071 0.00070 -0.00075 0.00023 -0.00046 -0.00046 0.00071 0.00070 -0.00075 -0.00113 0.00033 0.00033 0.00044 0.00044 -0.00042 -0.00113 0.00032 0.00034 0.00044 0.00044 -0.00042 0.00025 -0.00038 -0.00038 -0.00018 -0.00018 0.00084 -0.00038 0.00025 -0.00037 -0.00018 0.00084 -0.00017 -0.00026 -0.00032 -0.00019 0.00008 0.00036 -0.00019 -0.00007 -0.00013 0.00000 -0.00031 -0.00003 0.00024 -0.00005 0.00068 -0.00077 0.00068 0.00141 -0.00004 -0.00077 -0.00004 -0.00149 0.00000 -0.00004 0.00003 -0.00005 -0.00009 -0.00002 0.00005 0.00001 0.00008 -0.00007 -0.00011 -0.00004 -0.00012 -0.00016 -0.00009 -0.00002 -0.00006 0.00001 3.58308 3.55688 3.58308 3.55688 2.92808 2.90770 2.09378 2.09379 2.90770 2.09378 2.09378 2.08855 2.08855 2.08855 2.08855 2.08091 2.08283 2.08283 2.08283 2.08091 2.08283 1.72159 1.72159 1.94953 1.91425 1.91422 1.90861 1.90862 1.86674 1.94953 1.91423 1.91423 1.90861 1.90862 1.86674 1.91302 1.88661 1.88657 1.93646 1.93647 1.90335 1.91302 1.88659 1.88659 1.93647 1.93646 1.90335 1.86210 1.92754 1.92757 1.91065 1.91065 1.92425 1.92755 1.86210 1.92756 1.91065 1.92425 1.91065 -3.14128 1.02924 -1.02864 3.14137 1.06634 -1.06676 3.14157 1.02891 -1.02897 -1.06642 -3.14146 1.06668 -3.14150 -1.02252 1.02270 -1.02252 1.09646 -3.14150 1.02270 -3.14150 -1.09628 -3.14126 -1.05901 1.05971 1.01968 3.10193 -1.06253 -1.01905 1.06321 -3.10126 3.14150 -1.05945 1.05927 1.01927 3.10150 -1.06296 -1.01946 1.06278 -3.10169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000690 0.000135 0.005437 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.370363e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 5 7 6 8 4 5 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 1.8961 1.8822 1.8961 1.8822 1.5492 1.5399 1.108 1.108 1.5399 1.108 1.108 1.1053 1.1053 1.1053 1.1053 1.1016 1.1025 1.1025 1.1025 1.1016 1.1025 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 6 4 4 4 5 5 9 3 3 3 6 6 11 1 1 1 3 3 13 2 2 2 4 4 15 1 1 1 17 17 18 2 2 2 20 20 21 1 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 7 8 5 9 10 9 10 10 6 11 12 11 12 12 3 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 98.7047 98.7047 111.687 109.7046 109.7029 109.3147 109.3158 106.9996 111.687 109.704 109.7035 109.3148 109.3157 106.9996 109.6726 108.076 108.0732 110.9261 110.9261 109.0776 109.6726 108.075 108.0742 110.9265 110.9256 109.0776 106.6764 110.4612 110.4633 109.4826 109.4824 110.2037 110.4623 106.6764 110.4623 109.4826 110.2037 109.4824 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 7 5 5 5 8 8 8 6 6 6 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 7 7 7 6 6 6 8 8 8 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 3 13 14 17 18 19 4 15 16 20 21 22 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 -179.9671 58.9899 -58.9258 179.9826 61.0761 -61.1101 180.0029 58.96 -58.9557 -61.0835 -179.9906 61.1027 -179.9921 -58.6253 58.6403 -58.625 62.7418 -179.9926 58.6406 -179.9926 -62.727 -179.9811 -60.6743 60.7155 58.4262 177.733 -60.8773 -58.3898 60.917 -177.6933 179.9986 -60.6955 60.6942 58.4065 177.7124 -60.8978 -58.4095 60.8964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1942 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22SSCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.759618 0.000000 2.683593 4.102326 0.000000 4.102327 2.683592 1.539173 0.000000 1.823964 5.196786 1.523445 2.520089 0.000000 5.196785 1.823965 2.520088 1.523443 3.869677 0.000000 1.806620 8.021913 4.166483 5.347307 2.827235 6.653020 0.000000 8.021913 1.806621 5.347306 4.166483 6.653021 2.827236 9.462425 0.000000 2.845823 4.421081 1.110021 2.179447 2.175646 2.747781 4.448337 5.456704 0.000000 2.845579 4.421041 1.110040 2.179422 2.175659 2.748149 4.448462 5.457152 1.771154 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-0.07603 0.02073 -0.00415 -0.01155 0.01097 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 0.74101 1.22742 0.97671 1.00943 1.06860 0.84533 1.78832 1.79592 1.81308 0.21236 0.21168 0.20902 0.57314 0.66425 0.88289 0.26593 0.53936 0.96567 0.74101 1.22742 0.97671 1.00943 1.06860 0.84533 1.78832 1.79592 1.81308 0.21236 0.21168 0.20902 0.57314 0.66425 0.88289 0.26593 0.53936 0.96567 1.17428 0.81424 0.72267 0.61377 0.84892 0.88394 0.93126 0.03932 0.13143 0.17219 1.17428 0.81424 0.72267 0.61377 0.84892 0.88394 0.93126 0.03932 0.13143 0.17219 1.17428 0.81419 0.71740 0.77582 0.83802 0.88422 0.94665 0.07754 0.14442 0.33288 1.17428 0.81419 0.71740 0.77582 0.83802 0.88422 0.94665 0.07754 0.14442 0.33288 1.17418 0.81439 0.72230 0.80664 0.87735 0.90767 0.95370 0.17771 0.18868 0.25796 1.17418 0.81439 0.72230 0.80664 0.87735 0.90767 0.95370 0.17771 0.18868 0.25796 0.51073 0.27317 0.51072 0.27317 0.51073 0.27317 0.51072 0.27317 0.51118 0.23563 0.51117 0.23566 0.51118 0.23563 0.51117 0.23566 0.50706 0.23510 0.51095 0.23317 0.51095 0.23317 0.51095 0.23317 0.50706 0.23510 0.51095 0.23317 0.0000 0.0000 -0.0025 0.0025 -60.0372 -68.1225 -67.6953 -11.7550 -0.0144 -0.0031 5.2478 -2.8375 -2.4103 -11.7550 -0.0144 -0.0031 0.0173 0.0139 1.4426 0.0081 0.0064 0.3911 0.0066 0.0047 0.4919 0.0833 -3596.2561 -254.6851 -117.8141 -124.7783 -0.4674 -50.9362 -0.1241 -0.5713 -0.0948 -746.5055 -727.5653 -57.2862 -0.0380 -0.1232 -33.4735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1942 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22SSCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.028341 0.000000 2.816422 4.238699 0.000000 4.238699 2.816422 1.549199 0.000000 1.896083 5.367431 1.539889 2.556248 0.000000 5.367430 1.896083 2.556247 1.539889 3.925723 0.000000 1.882192 8.219919 4.271528 5.418946 2.866706 6.774848 0.000000 8.219918 1.882192 5.418945 4.271528 6.774848 2.866705 9.634408 0.000000 2.966705 4.550901 1.107957 2.187478 2.174271 2.791140 4.567228 5.510161 0.000000 2.966382 4.550964 1.107960 2.187458 2.174287 2.791239 4.567487 5.510316 1.781276 0.000000 4.551018 2.966524 2.187472 1.107960 2.791135 2.174274 5.510080 4.567325 2.540186 3.102440 0.000000 4.550848 2.966564 2.187464 1.107958 2.791245 2.174284 5.510400 4.567390 3.102447 2.540055 1.781276 0.000000 2.473335 5.491603 2.192897 2.822791 1.105312 4.249850 2.986854 7.004903 3.100260 2.530811 3.159741 2.603493 0.000000 2.473296 5.491907 2.192897 2.823121 1.105312 4.249986 2.986185 7.005021 2.530535 3.100263 2.603743 3.160431 1.800572 0.000000 5.491701 2.473321 2.822968 2.192902 4.249970 1.105312 7.005106 2.986546 3.160010 2.603683 3.100262 2.530681 4.462562 4.812147 0.000000 5.491807 2.473310 2.822944 2.192891 4.249866 1.105312 7.004816 2.986492 2.603552 3.160161 2.530665 3.100261 4.811934 4.462386 1.800572 0.000000 2.438501 9.208060 5.134296 6.393347 3.841725 7.680017 1.101635 10.546714 5.317892 5.318150 6.524198 6.524495 4.005700 4.005005 7.846854 7.846567 0.000000 2.491770 8.208239 4.486848 5.472921 3.038555 6.881652 1.102487 9.699380 4.686001 5.018307 5.339781 5.633779 3.281995 2.740597 7.276767 7.049092 1.799784 0.000000 2.491798 8.208843 4.487476 5.473442 3.038916 6.882368 1.102486 9.700183 5.018651 4.687104 5.633719 5.340625 2.741676 3.281565 7.050285 7.277182 1.799781 1.808454 0.000000 8.208412 2.491784 5.473096 4.487103 6.881972 3.038642 9.699815 1.102486 5.633537 5.340194 5.018398 4.686565 7.049683 7.276994 2.741065 3.281617 10.568233 9.888049 9.722153 0.000000 9.208059 2.438501 6.393346 5.134296 7.680017 3.841725 10.546714 1.101635 6.524299 6.524391 5.318016 5.318027 7.846605 7.846819 4.005336 4.005368 11.492246 10.567841 10.568571 1.799783 0.000000 8.208665 2.491784 5.473264 4.487220 6.882047 3.038829 9.699746 1.102487 5.340209 5.633958 4.686541 5.018561 7.276955 7.049694 3.281942 2.741208 10.568176 9.721111 9.888769 1.808454 1.799782 0.000000 6.8026753 0.3184340 0.3078117 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= 119 119 119 119 120 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 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= 3570 NPrTT= 16498 LenC2= 3185 LenP2D= 10141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 118 118 119 119 119 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1032.42129215096 -1032.47985824277 -0.058566091801 -1032.63887307543 -0.159014832665 -1032.64086032976 -0.001987254328 -1032.64302000398 -0.002159674226 -1032.64306803267 -0.000048028688 -1032.64307605755 -0.000008024879 -1032.64326660417 -0.000190546621 -1032.64326673606 -0.000000131890 -1032.64326672538 0.000000010677 -1032.64326677541 -0.000000050028 -1032.64326677574 -0.000000000325 -1032.64326677576 -0.000000000026 -1032.64326677577 -0.000000000009 -1032.64326678 14 1.029657630917e+03 -3.442280693296e+03 8.792500599676e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077835. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.14893902e-07 7.54714204e-07 -9.80300501e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002812205 0.031202325 0.000065086 -0.002812107 -0.031201998 -0.000023091 -0.007908344 0.000361204 0.000008387 0.007908998 -0.000361804 0.000011649 -0.005184829 -0.011827927 -0.000028404 0.005184057 0.011827646 0.000003984 0.018007188 -0.012447689 -0.000022094 -0.018006805 0.012448050 0.000004728 0.001260635 -0.002004144 -0.000100629 0.001260291 -0.002006480 0.000084759 -0.001260776 0.002002672 -0.000095103 -0.001260019 0.002008105 0.000090433 -0.001074422 0.000745820 0.001865322 -0.001070905 0.000756993 -0.001858815 0.001072214 -0.000750182 0.001865466 0.001072944 -0.000752149 -0.001858795 0.001591031 0.001561924 0.000001469 -0.000055805 -0.003551209 -0.004962567 -0.000054881 -0.003572782 0.004947567 0.000053322 0.003559220 0.004956923 -0.001591328 -0.001562026 -0.000003732 0.000057335 0.003564433 -0.004952541 0.031202325 0.007367408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1032.65212827926 -1032.65234084864 -0.000212569374 -1032.65233953791 0.000001310727 -1032.65234272788 -0.000003189968 -1032.65236122510 -0.000018497227 -1032.65236132062 -0.000000095513 -1032.65236129424 0.000000026372 -1032.65236134375 -0.000000049504 -1032.65236134410 -0.000000000349 -1032.65236134413 -0.000000000035 -1032.65236134 10 1.029143795263e+03 -3.417440593252e+03 8.671523664611e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077835. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -88.068084 -88.068083 -9.922126 -9.922119 -9.914129 -9.914128 -9.903930 -9.903851 -7.668785 -7.668776 -5.692391 -5.692390 -5.687744 -5.687743 -5.677169 -5.677168 -0.745249 -0.720983 -0.690631 -0.650865 -0.597569 -0.552094 -0.524715 -0.521532 -0.434540 -0.395691 -0.390656 -0.390199 -0.375634 -0.375486 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495.108656 495.151499 1.029143795263D+03 PT273.600S 2018-01-29T02:40:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S C C C C C C H H H H H H H H H H H H H H 0.209878 0.209877 -0.332033 -0.332033 -0.705435 -0.705435 -0.880579 -0.880579 0.216101 0.216104 0.216102 0.216103 0.253194 0.253176 0.253195 0.253175 0.257838 0.255876 0.255881 0.255881 0.257838 0.255875 0.00000 -9.91413 -9.90393 -9.90385 -7.66878 -7.66878 -5.69239 -5.69239 -5.68774 -5.68774 -5.67717 -5.67717 -0.74525 -0.72098 -0.69063 -0.65086 -0.59757 -0.55209 -0.52472 -0.52153 -0.43454 -0.39569 -0.39066 -0.39020 -0.37563 -0.37549 -0.36840 -0.35866 -0.33498 -0.32620 -0.31103 -0.29182 -0.28882 -0.26817 -0.26486 -0.18057 -0.18043 0.00772 0.00835 0.02337 0.03520 0.08150 0.08984 0.10289 0.13824 0.14211 0.14382 0.14903 0.15481 0.15893 0.16169 0.17523 0.17679 0.19296 0.19948 0.21101 0.21316 0.23235 0.24518 0.25764 0.25774 0.26535 0.26613 0.28587 0.29414 0.30066 0.30945 0.33729 0.35837 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 1.22736 0.97755 1.00909 1.07125 0.87050 1.78764 1.79433 1.81306 0.21282 0.21224 0.20933 0.55856 0.63851 0.87870 0.31248 0.54700 0.98392 0.74105 1.22736 0.97755 1.00909 1.07125 0.87050 1.78764 1.79433 1.81306 0.21282 0.21224 0.20933 0.55856 0.63851 0.87870 0.31248 0.54700 0.98392 1.17430 0.81425 0.72359 0.61640 0.83965 0.88362 0.93258 0.02896 0.13543 0.17316 1.17430 0.81425 0.72359 0.61640 0.83965 0.88362 0.93258 0.02896 0.13543 0.17316 1.17436 0.81420 0.71681 0.78449 0.81741 0.86572 0.94402 0.08592 0.15930 0.31022 1.17436 0.81420 0.71681 0.78449 0.81741 0.86572 0.94402 0.08592 0.15930 0.31022 1.17428 0.81440 0.72197 0.81150 0.86518 0.87852 0.94651 0.19361 0.18423 0.25228 1.17428 0.81440 0.72197 0.81150 0.86518 0.87852 0.94651 0.19361 0.18423 0.25228 0.51145 0.27685 0.51145 0.27686 0.51145 0.27686 0.51145 0.27684 0.51082 0.24059 0.51082 0.24061 0.51082 0.24060 0.51082 0.24060 0.50621 0.24030 0.50775 0.23816 0.50775 0.23815 0.50775 0.23816 0.50621 0.24030 0.50775 0.23816 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 S C C C C C C H H H H H H H H H H H H H H 0.154620 0.154620 -0.321933 -0.321933 -0.672441 -0.672441 -0.842482 -0.842482 0.211701 0.211693 0.211691 0.211702 0.248593 0.248574 0.248585 0.248582 0.253492 0.254086 0.254097 0.254090 0.253492 0.254093 0.00000 8.98220691e-07 1.12497095e-06 -6.29746485e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0016 0.0016 -60.8368 -68.5932 -67.7799 -12.9307 -0.0202 -0.0044 4.8999 -2.8566 -2.0432 -12.9307 -0.0202 -0.0044 0.0176 0.0141 1.4668 0.0083 0.0067 0.4119 0.0068 0.0047 0.5005 0.0928 -3774.8775 -278.0105 -118.5454 -180.2510 -0.6957 -79.8655 -0.1630 -0.7534 -0.1428 -791.3546 -765.2001 -61.6333 -0.0741 -0.1672 -45.2968 0 -1032.6523613 8.904E-9 2.204E-4 3.6429256,-2.123825,-1.5191006,-9.613634,-0.014988,-0.0033025 C01 [X(C6H14S2)] 0.0000009 0.0000011 -0.0006297 @ -0.000081906 0.000091531 -0.000000468 0.000081918 -0.000091539 0.000000592 0.000974861 -0.000353643 -0.000001200 -0.000974879 0.000353670 -0.000000030 -0.000496972 0.000175579 0.000000490 0.000496980 -0.000175573 -0.000000732 0.000100626 -0.000160411 0.000000796 -0.000100648 0.000160402 -0.000001527 -0.000082428 0.000066987 0.000024499 -0.000082155 0.000067482 -0.000023696 0.000082363 -0.000067654 0.000024211 0.000082223 -0.000066828 -0.000023993 -0.000001704 -0.000028087 -0.000082158 -0.000001801 -0.000028660 0.000081735 0.000001079 0.000027791 -0.000081650 0.000002427 0.000028934 0.000082247 -0.000234647 -0.000174261 -0.000000440 0.000019326 0.000161601 0.000105508 0.000018677 0.000161999 -0.000105232 -0.000018883 -0.000161834 -0.000105118 0.000234655 0.000174268 0.000000564 -0.000019114 -0.000161752 0.000105604 136.1942 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22SSCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000246991 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H14S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1942 0 1 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22SSCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24145.inp" -scrdir="/scratch/" chk=000246991-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 000246991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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| 0.001020 0.000226 0.004537 0.001812 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.225554e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.4920753088 124 272 124 41 41 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 0 136.1942 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22SSCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.028341 0.000000 2.816422 4.238698 0.000000 4.238698 2.816422 1.549199 0.000000 1.896084 5.367430 1.539889 2.556247 0.000000 5.367430 1.896083 2.556248 1.539890 3.925723 0.000000 1.882192 8.219919 4.271528 5.418945 2.866706 6.774848 0.000000 8.219918 1.882193 5.418946 4.271529 6.774848 2.866705 9.634409 0.000000 2.966704 4.550901 1.107957 2.187477 2.174271 2.791140 4.567228 5.510161 0.000000 2.966382 4.550963 1.107960 2.187457 2.174287 2.791239 4.567487 5.510317 1.781276 0.000000 4.551018 2.966524 2.187472 1.107960 2.791134 2.174275 5.510080 4.567326 2.540187 3.102440 0.000000 4.550847 2.966564 2.187463 1.107958 2.791244 2.174285 5.510400 4.567391 3.102447 2.540054 1.781276 0.000000 2.473334 5.491603 2.192897 2.822791 1.105312 4.249851 2.986854 7.004903 3.100260 2.530811 3.159741 2.603493 0.000000 2.473296 5.491907 2.192897 2.823121 1.105312 4.249987 2.986185 7.005021 2.530535 3.100263 2.603743 3.160431 1.800573 0.000000 5.491702 2.473321 2.822968 2.192903 4.249971 1.105312 7.005107 2.986546 3.160010 2.603683 3.100263 2.530682 4.462563 4.812148 0.000000 5.491806 2.473310 2.822944 2.192892 4.249865 1.105312 7.004816 2.986493 2.603552 3.160160 2.530665 3.100261 4.811935 4.462387 1.800572 0.000000 2.438501 9.208060 5.134295 6.393346 3.841726 7.680017 1.101635 10.546714 5.317892 5.318150 6.524198 6.524494 4.005700 4.005005 7.846855 7.846567 0.000000 2.491770 8.208239 4.486848 5.472921 3.038556 6.881653 1.102487 9.699381 4.686002 5.018308 5.339782 5.633779 3.281996 2.740597 7.276768 7.049092 1.799784 0.000000 2.491799 8.208842 4.487476 5.473442 3.038917 6.882369 1.102486 9.700183 5.018651 4.687105 5.633719 5.340625 2.741676 3.281565 7.050285 7.277182 1.799781 1.808454 0.000000 8.208411 2.491784 5.473096 4.487103 6.881971 3.038641 9.699815 1.102487 5.633537 5.340194 5.018398 4.686565 7.049683 7.276994 2.741064 3.281617 10.568232 9.888050 9.722153 0.000000 9.208059 2.438501 6.393346 5.134296 7.680016 3.841724 10.546714 1.101634 6.524299 6.524391 5.318016 5.318027 7.846605 7.846820 4.005336 4.005368 11.492246 10.567841 10.568571 1.799784 0.000000 8.208665 2.491785 5.473264 4.487221 6.882047 3.038828 9.699746 1.102487 5.340209 5.633957 4.686542 5.018562 7.276955 7.049694 3.281942 2.741207 10.568176 9.721111 9.888769 1.808454 1.799781 0.000000 C6H14S2 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 0 136.1942 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22SSCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 6.8026761 0.3184340 0.3078117 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= 3570 NPrTT= 16498 LenC2= 3185 LenP2D= 10141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 118 118 118 118 119 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1032.43411598675 -1032.47973820226 -0.045622215511 -1032.64579767918 -0.166059476919 -1032.64903633273 -0.003238653550 -1032.65225424289 -0.003217910164 -1032.65232911179 -0.000074868901 -1032.65233996824 -0.000010856445 -1032.65238061705 -0.000040648811 -1032.65238068420 -0.000000067153 -1032.65238065676 0.000000027439 -1032.65238073659 -0.000000079826 -1032.65238073690 -0.000000000308 -1032.65238073694 -0.000000000040 -1032.65238073694 -0.000000000007 -1032.65238074 14 1.029143725821e+03 -3.417440449819e+03 8.671522679516e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078043. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31056756. 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= 7750 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= 4.93D-15 1.45D-09 XBig12= 1.43D+02 5.17D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.93D-15 1.45D-09 XBig12= 1.09D+01 8.41D-01. 66 vectors produced by pass 2 Test12= 4.93D-15 1.45D-09 XBig12= 8.90D-02 5.03D-02. 65 vectors produced by pass 3 Test12= 4.93D-15 1.45D-09 XBig12= 2.55D-05 7.85D-04. 28 vectors produced by pass 4 Test12= 4.93D-15 1.45D-09 XBig12= 1.04D-09 5.70D-06. 2 vectors produced by pass 5 Test12= 4.93D-15 1.45D-09 XBig12= 3.36D-14 3.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 293 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.054 3.152 87.097 -0.003 0.000 66.395 199.072 -1.274 156.362 -0.006 -0.002 107.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT446S 2018-01-29T02:42:30.000+01:00 -88.06809 -88.06809 -9.92213 -9.92212 -9.91413 -9.91413 -9.90393 -9.90385 -7.66879 -7.66878 -5.69240 -5.69240 -5.68775 -5.68775 -5.67717 -5.67717 -0.74525 -0.72098 -0.69063 -0.65087 -0.59757 -0.55209 -0.52471 -0.52153 -0.43454 -0.39569 -0.39066 -0.39020 -0.37563 -0.37549 -0.36840 -0.35866 -0.33498 -0.32620 -0.31103 -0.29182 -0.28882 -0.26817 -0.26486 -0.18057 -0.18043 0.00773 0.00835 0.02337 0.03520 0.08150 0.08984 0.10289 0.13824 0.14211 0.14382 0.14903 0.15481 0.15893 0.16169 0.17523 0.17679 0.19296 0.19949 0.21101 0.21316 0.23235 0.24518 0.25764 0.25774 0.26535 0.26613 0.28587 0.29415 0.30066 0.30945 0.33730 0.35838 0.36077 0.39071 0.40266 0.45171 0.45843 0.47965 0.50175 0.55046 0.57810 0.61590 0.62177 0.65857 0.69386 0.75968 0.77332 0.82551 0.87320 0.88764 0.92182 0.98239 0.99651 0.99768 1.01002 1.04328 1.04943 1.04961 1.07662 1.09357 1.10467 1.11674 1.12386 1.14543 1.16680 1.26094 1.44448 5.14952 5.14995 5.15328 5.15559 5.24270 5.24397 7.35977 7.39247 22.47886 22.54082 22.55339 22.58324 22.63357 22.66406 191.59254 191.63138 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 S C C C C C C H H H H H H H H H H H H H H 0.154617 0.154617 -0.321934 -0.321934 -0.672451 -0.672451 -0.842489 -0.842488 0.211703 0.211695 0.211693 0.211705 0.248595 0.248577 0.248587 0.248584 0.253494 0.254091 0.254102 0.254095 0.253494 0.254098 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S C C C C C C 0.154617 0.154617 0.101464 0.101464 -0.175280 -0.175280 -0.080802 -0.080802 0.00000 -1.39713726e-07 1.75815664e-07 6.29678524e-04 1.49054350e+02 3.15225669e+00 8.70968671e+01 -2.67263601e-03 -3.15125235e-04 6.63954524e+01 -0.0027 -0.0014 0.0019 4.1654 4.4730 29.6158 33.0548 46.6414 60.9601 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 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