Gaussian 09 GINC-KIMIK2023 CBGUSER 000050892 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 392.2993999999999 0 1 AuxInfo=1/0/N:12,13,19,9,18,17,8,10,11,15,14,16,7,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s9;s9;s3s11;s4s10;s5s14s15;s6s13;s7s12;s17s18;s12;s13;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18015.inp" -scrdir="/scratch/" chk=000050892.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 000050892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 12 13 13 14 15 17 18 19 10 11 14 15 16 17 18 9 10 11 12 13 15 14 18 20 17 21 16 16 19 19 22 1.744 1.744 1.7431 1.7436 1.7438 1.7212 1.7212 1.447 1.4001 1.4003 1.3949 1.3949 1.3949 1.395 1.3949 1.0885 1.3948 1.0885 1.3947 1.3949 1.3948 1.3949 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 12 1 1 8 2 2 8 9 9 18 9 9 17 3 3 11 4 4 10 5 5 14 6 6 13 7 7 12 17 17 18 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 11 12 13 13 8 15 15 8 14 14 18 20 20 17 21 21 11 16 16 10 16 16 14 15 15 13 19 19 12 19 19 18 22 22 120.3549 120.4027 119.2424 119.9869 120.01 120.003 119.2102 120.4075 120.3823 119.1989 120.4257 120.3753 119.9936 120.1433 119.8631 119.9993 120.1371 119.8636 119.919 120.0814 119.9996 119.9009 120.103 119.9961 120.0086 119.9871 120.0044 120.0173 119.9794 120.0033 120.0248 119.9718 120.0034 119.9974 120.0016 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 2 2 8 8 9 9 20 20 9 9 21 21 3 3 11 11 4 4 10 10 6 6 13 13 7 7 12 12 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 12 13 12 13 1 15 1 15 2 14 2 14 18 20 18 20 17 21 17 21 4 16 4 16 3 16 3 16 7 19 7 19 6 19 6 19 5 15 5 15 5 14 5 14 18 22 18 22 17 22 17 22 90.0011 -90.0779 -90.0786 89.8424 -0.0794 179.9207 179.9994 -0.0006 -0.0158 -179.9254 179.9054 -0.0042 179.9211 -0.0484 0.0 -179.9694 -179.9068 0.0703 0.0142 179.9914 0.0524 -179.9902 -179.9476 0.0098 0.094 -179.9087 -179.9975 -0.0002 -179.9618 -0.0048 0.0077 179.9648 -179.9593 -0.0237 0.0635 179.9991 0.0267 -179.9933 -179.9706 0.0095 -0.0769 179.9431 179.9658 -0.0142 179.9546 -0.0535 0.019 -179.9891 179.9523 -0.0396 -0.0047 -179.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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= 11026 NPrTT= 51761 LenC2= 8636 LenP2D= 25699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.78D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01467 0.01892 0.01946 0.02095 0.02118 0.02124 0.02142 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.15106 0.16000 0.16000 0.16000 0.23512 0.23613 0.24850 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25022 0.25125 0.27454 0.31078 0.31101 0.31140 0.31258 0.31912 0.33455 0.34990 0.35020 0.35111 0.38854 0.42426 0.42430 0.42511 0.42521 0.45773 0.46260 0.46399 0.46478 0.46484 0.46486 0.46492 0.50320 RFO step: Lambda=-6.09834663D-06. 1 2 0.00070645 0.00000025 0.00000030 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.41112 3.41112 3.39803 3.39800 3.39616 3.43305 3.43305 2.83770 2.67889 2.67888 2.67621 2.67621 2.67265 2.67265 2.65961 2.06609 2.65962 2.06608 2.67443 2.67439 2.66174 2.66175 2.06492 2.11515 2.11513 2.05290 2.09032 2.09029 2.10257 2.07203 2.08726 2.12390 2.07205 2.08722 2.12391 2.07147 2.10788 2.10383 2.07147 2.10789 2.10383 2.10239 2.09445 2.08635 2.10245 2.09437 2.08637 2.09516 2.09508 2.09294 2.07703 2.06927 2.13688 2.07702 2.06927 2.13689 2.04709 2.11805 2.11805 1.56954 -1.57190 -1.57194 1.56981 0.00020 -3.14152 -3.14150 -0.00004 -0.00006 -3.14155 -3.14154 0.00015 -3.14141 0.00010 0.00003 3.14154 3.14147 -0.00013 0.00003 -3.14157 -0.00008 3.14138 -3.14154 -0.00008 -0.00010 3.14156 3.14139 -0.00014 3.14157 -0.00006 0.00006 -3.14157 3.14154 -0.00006 -0.00004 3.14153 -0.00005 -3.14152 3.14148 0.00000 0.00009 3.14156 -3.14137 0.00010 -3.14157 0.00000 0.00004 -3.14158 3.14158 0.00001 0.00002 -3.14155 -0.00029 -0.00029 -0.00072 -0.00071 -0.00060 0.00046 0.00046 -0.00077 -0.00001 0.00000 -0.00003 -0.00004 -0.00033 -0.00032 -0.00029 -0.00009 -0.00029 -0.00009 -0.00005 -0.00002 -0.00015 -0.00015 -0.00014 0.00004 0.00004 -0.00008 0.00006 0.00007 -0.00013 -0.00002 -0.00004 0.00006 -0.00003 -0.00003 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00009 -0.00002 -0.00009 0.00012 -0.00003 -0.00002 0.00001 0.00001 -0.00014 -0.00008 0.00022 -0.00014 -0.00008 0.00022 -0.00027 0.00014 0.00014 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00077 0.00077 0.00021 0.00021 0.00030 0.00194 0.00194 -0.00016 -0.00028 -0.00028 -0.00005 -0.00005 -0.00037 -0.00037 -0.00038 -0.00025 -0.00038 -0.00025 -0.00026 -0.00027 -0.00022 -0.00022 -0.00033 0.00020 0.00020 -0.00040 -0.00013 -0.00013 0.00026 -0.00030 -0.00001 0.00031 -0.00030 -0.00002 0.00031 -0.00056 0.00028 0.00027 -0.00056 0.00028 0.00027 0.00014 -0.00003 -0.00011 0.00015 -0.00005 -0.00011 0.00001 -0.00001 0.00000 -0.00051 -0.00050 0.00101 -0.00051 -0.00050 0.00101 -0.00117 0.00058 0.00058 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00005 -0.00001 -0.00004 0.00002 0.00003 -0.00006 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00005 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00126 -0.00126 -0.00239 -0.00237 -0.00205 0.00053 0.00054 -0.00182 0.00025 0.00026 0.00004 0.00004 -0.00043 -0.00041 -0.00035 -0.00006 -0.00035 -0.00006 0.00014 0.00022 -0.00014 -0.00015 -0.00016 0.00006 0.00008 -0.00014 0.00034 0.00036 -0.00070 0.00011 -0.00022 0.00011 0.00007 -0.00016 0.00009 0.00030 -0.00013 -0.00017 0.00030 -0.00014 -0.00017 -0.00037 0.00041 -0.00004 -0.00048 0.00054 -0.00006 -0.00010 0.00006 0.00005 -0.00030 -0.00007 0.00036 -0.00029 -0.00007 0.00036 -0.00062 0.00031 0.00031 0.00013 -0.00001 0.00006 -0.00009 -0.00013 -0.00001 -0.00005 0.00007 0.00024 -0.00014 0.00016 -0.00022 -0.00019 -0.00009 -0.00005 0.00005 0.00008 0.00011 -0.00006 -0.00003 -0.00004 0.00022 -0.00015 0.00010 -0.00005 -0.00019 0.00033 0.00019 0.00001 0.00011 -0.00009 0.00001 0.00004 0.00012 0.00001 0.00010 0.00003 -0.00015 0.00017 -0.00001 -0.00006 0.00013 -0.00031 -0.00013 0.00001 0.00004 -0.00007 -0.00004 0.00005 0.00002 -0.00005 -0.00007 -0.00050 -0.00049 -0.00218 -0.00216 -0.00175 0.00247 0.00247 -0.00199 -0.00003 -0.00002 -0.00001 -0.00001 -0.00080 -0.00079 -0.00073 -0.00031 -0.00074 -0.00031 -0.00011 -0.00005 -0.00037 -0.00037 -0.00050 0.00026 0.00028 -0.00055 0.00021 0.00023 -0.00044 -0.00018 -0.00023 0.00042 -0.00023 -0.00017 0.00040 -0.00025 0.00015 0.00010 -0.00025 0.00015 0.00011 -0.00023 0.00038 -0.00015 -0.00033 0.00050 -0.00017 -0.00009 0.00005 0.00004 -0.00080 -0.00057 0.00137 -0.00080 -0.00057 0.00137 -0.00179 0.00089 0.00089 0.00013 0.00000 0.00005 -0.00008 -0.00011 0.00000 -0.00004 0.00007 0.00020 -0.00010 0.00013 -0.00018 -0.00017 -0.00006 -0.00004 0.00006 0.00008 0.00009 -0.00005 -0.00004 -0.00005 0.00017 -0.00016 0.00006 -0.00003 -0.00016 0.00027 0.00015 0.00002 0.00009 -0.00008 -0.00001 0.00004 0.00009 0.00003 0.00008 0.00004 -0.00013 0.00016 -0.00001 -0.00004 0.00013 -0.00026 -0.00010 0.00000 0.00002 -0.00004 -0.00003 0.00002 0.00000 -0.00005 -0.00007 3.41063 3.41063 3.39585 3.39584 3.39441 3.43553 3.43553 2.83572 2.67886 2.67886 2.67620 2.67620 2.67185 2.67186 2.65888 2.06577 2.65888 2.06577 2.67432 2.67434 2.66138 2.66138 2.06442 2.11541 2.11541 2.05236 2.09053 2.09052 2.10213 2.07184 2.08702 2.12432 2.07183 2.08704 2.12432 2.07122 2.10803 2.10394 2.07122 2.10803 2.10393 2.10216 2.09483 2.08620 2.10212 2.09487 2.08620 2.09507 2.09513 2.09298 2.07623 2.06871 2.13825 2.07623 2.06871 2.13825 2.04531 2.11894 2.11894 1.56966 -1.57190 -1.57189 1.56973 0.00009 -3.14153 -3.14154 0.00003 0.00014 3.14153 -3.14142 -0.00002 -3.14158 0.00004 -0.00001 -3.14158 3.14155 -0.00004 -0.00002 3.14158 -0.00013 3.14155 3.14148 -0.00002 -0.00013 3.14141 -3.14152 0.00001 -3.14159 0.00003 -0.00002 -3.14158 3.14159 0.00003 -0.00001 -3.14157 -0.00001 3.14153 -3.14155 0.00000 0.00005 -3.14150 3.14155 0.00001 -3.14157 0.00002 -0.00001 3.14158 -3.14158 0.00001 -0.00002 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000774 0.000174 0.003048 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.714254e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 8 8 8 9 9 10 11 12 12 13 13 14 15 17 18 19 10 11 14 15 16 17 18 9 10 11 12 13 15 14 18 20 17 21 16 16 19 19 22 1.8051 1.8051 1.7982 1.7981 1.7972 1.8167 1.8167 1.5016 1.4176 1.4176 1.4162 1.4162 1.4143 1.4143 1.4074 1.0933 1.4074 1.0933 1.4152 1.4152 1.4085 1.4085 1.0927 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 9 9 10 8 8 12 1 1 8 2 2 8 9 9 18 9 9 17 3 3 11 4 4 10 5 5 14 6 6 13 7 7 12 17 17 18 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 11 12 13 13 8 15 15 8 14 14 18 20 20 17 21 21 11 16 16 10 16 16 14 15 15 13 19 19 12 19 19 18 22 22 121.1893 121.1879 117.6227 119.7667 119.7649 120.4684 118.7184 119.591 121.6906 118.7199 119.5887 121.6913 118.6865 120.7728 120.5407 118.6865 120.773 120.5405 120.458 120.0032 119.5389 120.4613 119.9988 119.54 120.044 120.0395 119.9165 119.0051 118.5606 122.4343 119.0047 118.5607 122.4346 117.2898 121.3551 121.3551 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 11 11 9 9 11 11 9 9 10 10 8 8 13 13 8 8 12 12 1 1 8 8 2 2 8 8 9 9 20 20 9 9 21 21 3 3 11 11 4 4 10 10 6 6 13 13 7 7 12 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 12 13 12 13 1 15 1 15 2 14 2 14 18 20 18 20 17 21 17 21 4 16 4 16 3 16 3 16 7 19 7 19 6 19 6 19 5 15 5 15 5 14 5 14 18 22 18 22 17 22 17 89.9278 -90.0633 -90.0656 89.9433 0.0115 -179.996 -179.9949 -0.0024 -0.0036 180.0023 -179.9972 0.0087 -179.9895 0.0059 0.0015 -180.003 179.9928 -0.0073 0.0018 180.0016 -0.0045 179.9877 180.003 -0.0048 -0.0055 179.9983 -180.0115 -0.0077 -180.0012 -0.0032 0.0033 -179.9987 179.9973 -0.0037 -0.0025 -180.0035 -0.0028 180.004 -180.0066 0.0003 0.0049 -180.0019 180.0127 0.0058 -179.9988 -0.0001 0.0021 180.0009 -180.0006 0.0006 0.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.2993999999999 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97498 1.00902 1.09621 0.92132 1.79843 1.78744 1.80212 0.22705 0.22802 0.22721 0.87572 0.73491 0.91675 0.80336 0.61060 0.93838 0.74384 1.22400 0.97498 1.00902 1.09620 0.92133 1.79841 1.78746 1.80212 0.22706 0.22801 0.22721 0.87550 0.73513 0.91676 0.80310 0.61088 0.93836 0.74384 1.22400 0.97493 1.00924 1.09658 0.91565 1.79878 1.78693 1.80225 0.22706 0.22815 0.22741 0.88006 0.72755 0.91657 0.80916 0.60152 0.94745 0.74384 1.22400 0.97493 1.00924 1.09658 0.91565 1.79878 1.78692 1.80225 0.22706 0.22816 0.22741 0.88002 0.72744 0.91655 0.80926 0.60170 0.94753 0.74384 1.22400 0.97494 1.00926 1.09743 0.91300 1.78105 1.80457 1.80226 0.22872 0.22650 0.22739 0.65166 0.95487 0.91685 0.49484 0.90912 0.94630 0.74382 1.22404 0.97446 1.00973 1.09029 0.92391 1.79855 1.80236 1.78791 0.22711 0.22746 0.22788 0.87626 0.91726 0.74190 0.83926 0.95650 0.62165 0.74382 1.22404 0.97446 1.00973 1.09029 0.92391 1.79853 1.80235 1.78793 0.22711 0.22746 0.22788 0.87600 0.91726 0.74215 0.83886 0.95649 0.62207 1.17424 0.81373 0.75329 0.31874 0.93358 0.90059 0.81474 -0.13185 -0.48085 0.21460 1.17426 0.81382 0.75212 0.39534 0.90898 0.80145 0.93502 -0.16205 0.25077 -0.19608 1.17432 0.81378 0.73429 0.71438 0.90206 0.84253 0.85954 0.08461 0.03773 0.25293 1.17432 0.81378 0.73425 0.71473 0.90194 0.84255 0.85956 0.08470 0.03796 0.25291 1.17432 0.81393 0.74991 0.52651 0.90998 0.78663 0.94525 0.01833 0.21037 0.20047 1.17432 0.81393 0.74990 0.52652 0.91005 0.78667 0.94519 0.01843 0.21035 0.20035 1.17429 0.81387 0.73439 0.64599 0.90602 0.83603 0.87053 -0.04331 -0.06938 0.23646 1.17429 0.81387 0.73435 0.64631 0.90591 0.83589 0.87044 -0.04330 -0.06938 0.23643 1.17429 0.81388 0.73255 0.68690 0.80577 0.93631 0.86867 -0.05007 -0.06925 0.23308 1.17435 0.81397 0.75280 0.60302 0.92863 0.83258 0.84333 -0.01198 0.24888 -0.07075 1.17435 0.81397 0.75280 0.60311 0.92846 0.83254 0.84343 -0.01197 0.24889 -0.07066 1.17432 0.81400 0.74944 0.52364 0.95627 0.79106 0.89478 0.17069 0.21112 -0.08308 0.51353 0.21404 0.51353 0.21408 0.51107 0.21079 0.0870 -0.0017 0.0000 0.0870 -157.8259 -158.7880 -155.7910 0.0024 -0.0013 0.0067 -0.3576 -1.3197 1.6773 0.0024 -0.0013 0.0067 92.3971 0.0229 0.0824 23.7852 -0.0211 0.0043 13.4663 0.0102 0.0092 -0.0232 -8208.4750 -2473.0164 -1451.0684 0.1173 -0.2529 0.1221 -0.0670 -0.0980 0.2273 -1817.9630 -1695.9073 -679.8987 -0.1453 -0.0151 0.0505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2993999999999 AuxInfo=1/0/N:12,13,19,9,18,17,8,10,11,15,14,16,7,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s9;s9;s3s11;s4s10;s5s14s15;s6s13;s7s12;s17s18;s12;s13;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549026 0.000000 6.421601 3.217160 0.000000 3.217308 6.421577 5.566059 0.000000 5.565799 5.565856 3.214193 3.213921 0.000000 5.860774 5.858184 8.527237 8.529304 9.586859 0.000000 5.857891 5.861177 8.529495 8.527138 9.587001 5.549593 0.000000 2.779766 2.779782 4.126136 4.126158 4.654048 5.305919 5.305932 0.000000 3.077125 3.077125 5.331843 5.331911 6.155694 4.101868 4.101858 1.501647 0.000000 1.805088 4.088665 4.616513 2.795013 4.103209 6.067115 6.065787 1.417609 2.543497 0.000000 4.088650 1.805088 2.794976 4.616489 4.103259 6.065959 6.067198 1.417603 2.543475 2.425430 0.000000 3.652085 3.654251 6.069430 6.068082 6.968118 4.626598 2.785799 2.524309 1.416189 3.408100 3.409128 0.000000 3.654067 3.652178 6.068054 6.069387 6.968024 2.785808 4.626593 2.524288 1.416192 3.409111 3.408171 2.458682 0.000000 4.623448 2.789217 1.798158 4.107466 2.789188 7.327633 7.328720 2.473135 3.850125 2.818360 1.414303 4.686706 4.685966 0.000000 2.789250 4.623435 4.107513 1.798146 2.789106 7.328648 7.327488 2.473132 3.850137 1.414305 2.818347 4.685913 4.686688 2.450229 0.000000 4.106780 4.106771 2.789512 2.789422 1.797170 7.883868 7.883856 2.856878 4.358525 2.444745 2.444750 5.208750 5.208751 1.415248 1.415225 0.000000 4.581547 4.580251 7.315441 7.316441 8.352949 1.816694 4.080541 3.806894 2.428971 4.669913 4.669312 2.809904 1.407409 6.010431 6.010927 6.579640 0.000000 4.579954 4.581908 7.316581 7.315351 8.353021 4.080541 1.816693 3.806903 2.428964 4.669168 4.670009 1.407404 2.809900 6.011005 6.010317 6.579635 2.405661 0.000000 5.011682 5.012091 7.897759 7.897597 8.998845 2.780483 2.780484 4.344798 2.843151 5.221616 5.221766 2.468036 2.468035 6.607791 6.607669 7.201676 1.408534 1.408535 0.000000 3.831558 3.835088 5.893469 5.891018 6.686899 5.719874 2.916574 2.745349 2.187541 3.462334 3.464084 1.093326 3.452758 4.563124 4.561716 5.022284 3.903188 2.177150 3.453793 0.000000 3.834928 3.831568 5.890946 5.893416 6.686729 2.916583 5.719869 2.745317 2.187545 3.464109 3.462407 3.452757 1.093325 4.561772 4.563138 5.022288 2.177151 3.903182 3.453791 4.362572 0.000000 5.952469 5.952930 8.928703 8.928500 10.091554 2.921756 2.921758 5.437506 3.935859 6.289559 6.289728 3.458636 3.458637 7.684235 7.684094 8.294384 2.186255 2.186256 1.092709 4.356011 4.356010 0.000000 0.2854526 0.1152060 0.1027391 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= 229 229 229 229 229 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= 11026 NPrTT= 51761 LenC2= 8510 LenP2D= 25325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 227 227 229 229 229 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3677.96955975844 -3677.98944986611 -0.019890107670 -3678.13680003398 -0.147350167873 -3678.13525488036 0.001545153616 -3678.23773740434 -0.102482523977 -3678.24155749385 -0.003820089505 -3678.24225886783 -0.000701373988 -3678.24229357930 -0.000034711469 -3678.24230004718 -0.000006467880 -3678.24275330490 -0.000453257719 -3678.24275393998 -0.000000635075 -3678.24275372390 0.000000216080 -3678.24275402801 -0.000000304114 -3678.24275403216 -0.000000004149 -3678.24275403268 -0.000000000526 -3678.24275403282 -0.000000000138 -3678.24275403286 -0.000000000033 -3678.24275403276 0.000000000096 -3678.24275403 18 3.668403388046e+03 -1.337649453460e+04 3.699586818715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428523. IVT= 212130 IEndB= 212130 NGot= 939524096 MDV= 431192586 LenX= 431192586 LenY= 431128641 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42250782e-02 -6.59950546e-04 -4.08975257e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.013550152 0.023710887 -0.000046469 0.013530706 -0.023726012 0.000064120 -0.014049660 -0.023381008 0.000031466 -0.013998371 0.023126791 -0.000039554 -0.025907358 -0.000014721 -0.000018033 0.021774512 -0.000132627 -0.036793918 0.021792992 0.000102739 0.036766625 -0.012311766 0.000012689 -0.000070672 0.019651669 -0.000124723 0.000061287 -0.005013397 -0.013186882 0.000069235 -0.004944172 0.013319441 -0.000104132 -0.003710817 0.000040300 0.015723073 -0.003877785 -0.000072796 -0.015721705 0.002962166 0.000897616 0.000044827 0.002765136 -0.000853029 -0.000024457 0.004608745 0.000199470 0.000034704 -0.017514628 0.000194227 0.028329193 -0.017566587 -0.000096552 -0.028342396 0.017814695 -0.000024570 0.000031592 -0.002152273 0.000020084 0.003645069 -0.002149216 -0.000008258 -0.003639582 0.004745258 -0.000003066 -0.000000275 0.036793918 0.013137142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3678.26296594236 -3678.26302586422 -0.000059921855 -3678.26301357946 0.000012284759 -3678.26304027702 -0.000026697558 -3678.26304098132 -0.000000704303 -3678.26304106202 -0.000000080701 -3678.26304107479 -0.000000012775 -3678.26304107558 -0.000000000782 -3678.26304107563 -0.000000000053 -3678.26304107569 -0.000000000064 -3678.26304108 10 3.666980150727e+03 -1.326581530208e+04 3.645045696045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428523. IVT= 212130 IEndB= 212130 NGot= 939524096 MDV= 431192586 LenX= 431192586 LenY= 431128641 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.743361 -100.742060 -100.742059 -100.740663 -100.740662 -100.723358 -100.723358 -10.023114 -10.020207 -10.020178 -10.018547 -10.018542 -9.995803 -9.995800 -9.984530 -9.967485 -9.950703 -9.947481 -9.947464 -9.222133 -9.220844 -9.220830 -9.219482 -9.219469 -9.202366 -9.202347 -7.048768 -7.047454 -7.047454 -7.045865 -7.045864 -7.034024 -7.032994 -7.032711 -7.032711 -7.031734 -7.031733 -7.031499 -7.031497 -7.030478 -7.030477 -7.028298 -7.028297 -7.014322 -7.014321 -7.013894 -7.013893 -0.892835 -0.850680 -0.848965 -0.837223 -0.810112 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22398 0.97518 1.00928 1.09779 0.92407 1.79816 1.78654 1.80228 0.22728 0.22839 0.22739 0.86972 0.71941 0.91658 0.82178 0.62999 0.94986 0.74385 1.22398 0.97518 1.00928 1.09779 0.92407 1.79816 1.78654 1.80228 0.22728 0.22839 0.22739 0.86972 0.71942 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1.17442 0.81381 0.73349 0.74862 0.88492 0.81828 0.84751 0.03510 0.03040 0.25242 1.17436 0.81397 0.75132 0.54395 0.90164 0.78000 0.94098 0.01641 0.21426 0.19348 1.17436 0.81397 0.75132 0.54395 0.90165 0.78000 0.94097 0.01646 0.21426 0.19342 1.17438 0.81392 0.73273 0.67306 0.88835 0.81526 0.85957 -0.05401 -0.05802 0.23889 1.17438 0.81392 0.73273 0.67304 0.88834 0.81527 0.85957 -0.05403 -0.05803 0.23890 1.17440 0.81392 0.73192 0.71595 0.78438 0.92012 0.85470 -0.03736 -0.08841 0.23607 1.17450 0.81397 0.75156 0.63539 0.90746 0.82225 0.80566 -0.04319 0.24834 -0.05922 1.17450 0.81397 0.75156 0.63539 0.90741 0.82225 0.80571 -0.04318 0.24834 -0.05922 1.17435 0.81403 0.75155 0.54210 0.95799 0.78429 0.88290 0.16904 0.21324 -0.06493 0.50920 0.21523 0.50920 0.21522 0.50612 0.20746 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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H 0.048462 0.048464 0.062967 0.062972 0.070842 -0.036994 -0.036994 0.579804 0.313480 -0.338980 -0.338966 -0.330361 -0.330358 -0.084134 -0.084101 -0.105677 -0.056718 -0.056716 -0.224555 0.275571 0.275573 0.286418 0.00000 -8.61341952e-02 4.67540725e-06 -1.15406565e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2189 0.0000 0.0000 0.2189 -159.3448 -159.7957 -157.6321 0.0000 0.0006 0.0041 -0.4206 -0.8715 1.2921 0.0000 0.0006 0.0041 91.9048 -0.0072 -0.0085 23.9745 0.0043 -0.0146 10.6124 -0.0035 -0.0067 -0.0371 -8644.0930 -2575.2083 -1528.2172 -0.2451 0.4440 -0.2522 -0.0813 0.5212 0.2878 -1909.1228 -1808.2971 -713.2211 -0.1535 0.1625 -0.0898 0 -3678.2630411 8.379E-9 3.308E-4 -0.3127261,-0.6479557,0.9606819,0.000006,0.0004288,0.0030688 C01 [X(C12H3Cl7)] -0.0861342 0.0000047 -0.0000115 @ -0.000149584 -0.000244859 0.000002900 -0.000143018 0.000247017 0.000002228 0.000397090 0.000597228 0.000001099 0.000407402 -0.000583822 0.000002918 0.000597632 -0.000009585 0.000003810 0.000213448 -0.000000201 -0.000402808 0.000214455 0.000001259 0.000403103 0.000898852 -0.000004700 0.000015721 -0.000850189 0.000011383 -0.000007115 -0.000239970 0.000187225 -0.000002213 -0.000246099 -0.000190527 -0.000012767 0.000281143 0.000004614 0.000145563 0.000286121 -0.000003687 -0.000143540 -0.000146231 -0.000591359 0.000001486 -0.000135954 0.000602087 -0.000007611 -0.000466384 -0.000015429 -0.000003073 -0.000653107 0.000003977 0.000805888 -0.000649862 -0.000008138 -0.000805730 0.000432637 -0.000001594 0.000000254 0.000045514 -0.000001465 -0.000073575 0.000044812 -0.000000064 0.000073256 -0.000138706 0.000000640 0.000000205 392.2993999999999 AuxInfo=1/0/N:12,13,19,9,18,17,8,10,11,15,14,16,7,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s9;s9;s3s11;s4s10;s5s14s15;s6s13;s7s12;s17s18;s12;s13;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000050892 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3Cl7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 392.2993999999999 0 1 AuxInfo=1/0/N:12,13,19,9,18,17,8,10,11,15,14,16,7,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s9;s9;s3s11;s4s10;s5s14s15;s6s13;s7s12;s17s18;s12;s13;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18388.inp" -scrdir="/scratch/" chk=000050892-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 000050892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000899 0.000331 0.003368 0.001344 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.798241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2275.5263690863 252 552 252 97 97 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 0 392.2993999999999 AuxInfo=1/0/N:12,13,19,9,18,17,8,10,11,15,14,16,7,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s9;s9;s3s11;s4s10;s5s14s15;s6s13;s7s12;s17s18;s12;s13;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549027 0.000000 6.421602 3.217160 0.000000 3.217309 6.421577 5.566060 0.000000 5.565799 5.565856 3.214193 3.213921 0.000000 5.860773 5.858185 8.527237 8.529303 9.586859 0.000000 5.857890 5.861177 8.529495 8.527138 9.587000 5.549593 0.000000 2.779766 2.779783 4.126136 4.126158 4.654047 5.305920 5.305932 0.000000 3.077126 3.077126 5.331843 5.331911 6.155694 4.101868 4.101857 1.501647 0.000000 1.805089 4.088665 4.616513 2.795013 4.103209 6.067115 6.065786 1.417608 2.543497 0.000000 4.088650 1.805088 2.794976 4.616490 4.103259 6.065959 6.067197 1.417603 2.543474 2.425431 0.000000 3.652085 3.654251 6.069430 6.068082 6.968117 4.626598 2.785798 2.524309 1.416189 3.408099 3.409127 0.000000 3.654067 3.652179 6.068054 6.069387 6.968024 2.785808 4.626593 2.524288 1.416192 3.409110 3.408171 2.458682 0.000000 4.623449 2.789217 1.798157 4.107467 2.789187 7.327633 7.328720 2.473135 3.850126 2.818361 1.414304 4.686706 4.685966 0.000000 2.789251 4.623435 4.107513 1.798147 2.789106 7.328648 7.327488 2.473131 3.850136 1.414305 2.818347 4.685913 4.686688 2.450229 0.000000 4.106781 4.106771 2.789512 2.789423 1.797169 7.883868 7.883855 2.856878 4.358525 2.444746 2.444750 5.208750 5.208751 1.415248 1.415225 0.000000 4.581547 4.580252 7.315441 7.316441 8.352949 1.816694 4.080541 3.806894 2.428971 4.669913 4.669312 2.809904 1.407409 6.010431 6.010927 6.579640 0.000000 4.579953 4.581908 7.316580 7.315350 8.353020 4.080541 1.816693 3.806902 2.428964 4.669167 4.670008 1.407404 2.809900 6.011005 6.010316 6.579634 2.405661 0.000000 5.011682 5.012092 7.897759 7.897597 8.998845 2.780483 2.780484 4.344798 2.843151 5.221616 5.221766 2.468036 2.468036 6.607791 6.607669 7.201676 1.408535 1.408535 0.000000 3.831558 3.835089 5.893469 5.891017 6.686898 5.719875 2.916574 2.745349 2.187541 3.462333 3.464083 1.093326 3.452758 4.563124 4.561715 5.022284 3.903188 2.177150 3.453794 0.000000 3.834928 3.831569 5.890946 5.893416 6.686729 2.916583 5.719868 2.745317 2.187545 3.464109 3.462407 3.452758 1.093324 4.561773 4.563138 5.022289 2.177151 3.903182 3.453791 4.362572 0.000000 5.952469 5.952931 8.928702 8.928500 10.091553 2.921756 2.921758 5.437506 3.935859 6.289558 6.289728 3.458636 3.458637 7.684235 7.684093 8.294384 2.186255 2.186256 1.092708 4.356011 4.356010 0.000000 C12H3Cl7 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 0 392.2993999999999 AuxInfo=1/0/N:12,13,19,9,18,17,8,10,11,15,14,16,7,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(10,11)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;;s8;s1s8;s2s8;s9;s9;s3s11;s4s10;s5s14s15;s6s13;s7s12;s17s18;s12;s13;s19;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2854526 0.1152060 0.1027391 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 51761 LenC2= 8510 LenP2D= 25325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.37D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 227 227 229 229 229 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3678.03656334023 -3678.05022306115 -0.013659720919 -3678.14738477393 -0.097161712783 -3677.97107087769 0.176313896239 -3678.24362144884 -0.272550571143 -3678.26052048789 -0.016899039056 -3678.26244909517 -0.001928607276 -3678.26258980465 -0.000140709478 -3678.26260703166 -0.000017227014 -3678.26260839004 -0.000001358378 -3678.26304044176 -0.000432051726 -3678.26304102010 -0.000000578335 -3678.26304085841 0.000000161688 -3678.26304107201 -0.000000213600 -3678.26304107869 -0.000000006676 -3678.26304107980 -0.000000001119 -3678.26304108007 -0.000000000263 -3678.26304107992 0.000000000148 -3678.26304108 18 3.666980151920e+03 -1.326581521137e+04 3.645045649280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428923. IVT= 212530 IEndB= 212530 NGot= 939524096 MDV= 431192186 LenX= 431192186 LenY= 431128241 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= 31878 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516223546. 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= 31878 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= 2.18D-14 1.45D-09 XBig12= 4.96D+02 1.06D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.18D-14 1.45D-09 XBig12= 7.14D+01 1.65D+00. 66 vectors produced by pass 2 Test12= 2.18D-14 1.45D-09 XBig12= 7.93D-01 2.12D-01. 66 vectors produced by pass 3 Test12= 2.18D-14 1.45D-09 XBig12= 2.85D-03 8.08D-03. 65 vectors produced by pass 4 Test12= 2.18D-14 1.45D-09 XBig12= 1.59D-06 2.06D-04. 32 vectors produced by pass 5 Test12= 2.18D-14 1.45D-09 XBig12= 4.91D-10 3.01D-06. 3 vectors produced by pass 6 Test12= 2.18D-14 1.45D-09 XBig12= 1.75D-13 4.44D-08. 3 vectors produced by pass 7 Test12= 2.18D-14 1.45D-09 XBig12= 5.28D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 367 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.450 -0.003 184.450 -0.001 0.038 149.169 461.770 -0.010 357.843 -0.002 0.100 280.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1769.500S 2017-05-16T10:16:33.000+02:00 -100.74336 -100.74206 -100.74206 -100.74066 -100.74066 -100.72336 -100.72336 -10.02311 -10.02021 -10.02018 -10.01855 -10.01854 -9.99580 -9.99580 -9.98453 -9.96749 -9.95070 -9.94748 -9.94746 -9.22213 -9.22084 -9.22083 -9.21948 -9.21947 -9.20237 -9.20235 -7.04877 -7.04745 -7.04745 -7.04587 -7.04586 -7.03402 -7.03299 -7.03271 -7.03271 -7.03173 -7.03173 -7.03150 -7.03150 -7.03048 -7.03048 -7.02830 -7.02830 -7.01432 -7.01432 -7.01389 -7.01389 -0.89284 -0.85068 -0.84897 -0.83722 -0.81011 -0.80774 -0.80033 -0.78158 -0.77263 -0.72974 -0.69285 -0.69244 -0.69084 -0.61574 -0.58295 -0.56988 -0.56411 -0.51255 -0.50178 -0.48487 -0.46830 -0.45105 -0.43870 -0.43327 -0.42458 -0.42184 -0.41297 -0.40284 -0.39849 -0.38263 -0.36839 -0.36220 -0.36146 -0.34996 -0.33182 -0.32088 -0.31952 -0.31801 -0.31422 -0.31022 -0.29521 -0.29336 -0.29276 -0.29134 -0.28539 -0.27668 -0.25477 -0.25235 -0.24792 -0.24231 -0.10886 -0.09632 -0.09364 -0.08150 -0.07243 -0.05482 -0.05175 -0.03695 -0.01001 -0.00982 0.01095 0.04049 0.05760 0.08788 0.12009 0.12492 0.13364 0.15639 0.16542 0.16889 0.19676 0.19910 0.21177 0.21235 0.25310 0.25334 0.25537 0.26404 0.27639 0.28817 0.29940 0.30765 0.32023 0.32202 0.32387 0.33250 0.33793 0.34172 0.34555 0.35956 0.36038 0.36766 0.36848 0.37250 0.38179 0.38927 0.39352 0.40643 0.43154 0.44148 0.44502 0.46222 0.46408 0.47506 0.48666 0.48749 0.50882 0.50991 0.52206 0.55863 0.56298 0.57700 0.58395 0.59198 0.60170 0.62566 0.62747 0.63559 0.64454 0.65017 0.65366 0.65947 0.66059 0.68494 0.68549 0.70124 0.70165 0.70591 0.72546 0.74181 0.76144 0.77005 0.78311 0.80074 0.80773 0.81715 0.85823 0.86614 0.88566 0.89492 0.91248 0.91715 0.95785 0.95955 1.00596 1.01028 1.01214 1.01899 1.11554 1.12043 1.12335 1.17058 1.18193 1.22066 1.23788 1.27331 1.28458 1.41413 5.80278 5.81341 5.83271 5.83878 5.84224 5.85210 5.86032 5.86112 5.86317 5.86562 5.87806 5.87987 5.88001 5.88526 5.88746 5.89069 5.89512 5.89512 5.89858 5.94309 5.98486 8.61495 8.75754 8.78227 8.83226 8.84714 8.91483 8.94124 22.17319 22.36683 22.48270 22.49693 22.50648 22.57943 22.61776 22.62396 22.63509 22.64446 22.74754 22.75544 217.49754 217.65429 217.68628 217.74246 217.76096 217.83718 217.85624 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 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H 0.048461 0.048464 0.062967 0.062972 0.070843 -0.036994 -0.036994 0.579804 0.313479 -0.338980 -0.338966 -0.330362 -0.330358 -0.084133 -0.084100 -0.105678 -0.056717 -0.056716 -0.224555 0.275571 0.275573 0.286418 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.048461 0.048464 0.062967 0.062972 0.070843 -0.036994 -0.036994 0.579804 0.313479 -0.338980 -0.338966 -0.054791 -0.054785 -0.084133 -0.084100 -0.105678 -0.056717 -0.056716 0.061863 0.00000 -8.61328940e-02 -1.02990456e-05 2.33669489e-05 2.71450280e+02 -2.95064468e-03 1.84450175e+02 -1.41898091e-03 3.82693027e-02 1.49169229e+02 -3.1708 0.0007 0.0017 0.0030 5.2335 5.4945 8.2021 31.9621 41.0660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6876 31.9219 41.0512 65.1099 76.0894 99.6619 133.4859 154.1832 186.1974 193.5612 196.4389 204.3046 205.0135 216.8496 241.7371 246.8207 307.7615 320.7042 324.4329 328.9522 356.0579 377.0819 408.6390 441.6592 509.1694 516.3420 570.2925 596.8776 615.2359 637.3366 643.2093 702.7640 732.7729 751.0464 785.8944 816.7440 871.5912 874.0111 885.4101 891.5605 980.0134 1034.3196 1094.7843 1106.9814 1138.8509 1247.4094 1254.1223 1308.4957 1327.2499 1358.1536 1362.4828 1400.4580 1439.8046 1513.5669 1548.5481 1561.6511 1596.3535 3171.4146 3173.7279 3182.8379 22.8218 23.7220 20.0791 34.2193 27.7082 20.9652 29.9933 9.5070 13.9326 4.5966 19.6116 29.5095 33.7837 32.5063 4.8788 16.6389 28.2508 9.2392 12.4745 30.6428 32.6743 13.4991 8.8080 7.1078 6.9385 5.3539 12.6005 12.0775 9.6494 10.1678 5.1815 3.1360 11.9245 11.1218 11.5417 12.1937 1.5252 11.0114 1.4710 1.3646 6.4233 8.9687 1.4950 1.8300 8.1977 6.6607 1.1880 11.9345 11.9971 4.9013 9.3080 2.9442 4.5310 11.9744 11.8912 7.1611 7.5314 1.0931 1.0940 1.0942 0.0006 0.0142 0.0199 0.0855 0.0945 0.1227 0.3149 0.1332 0.2846 0.1015 0.4459 0.7257 0.8366 0.9006 0.1680 0.5972 1.5766 0.5599 0.7736 1.9536 2.4406 1.1309 0.8666 0.8169 1.0598 0.8410 2.4145 2.5351 2.1520 2.4334 1.2630 0.9125 3.7725 3.6962 4.2000 4.7925 0.6827 4.9560 0.6794 0.6391 3.6348 5.6532 1.0557 1.3212 6.2644 6.1065 1.1009 12.0392 12.4518 5.3268 10.1805 3.4022 5.5341 16.1624 16.8006 10.2895 11.3079 6.4778 6.4925 6.5307 0.0000 0.0127 0.0043 0.0000 0.0153 0.0291 0.0704 0.1481 0.3437 0.0000 0.6858 0.0156 0.0130 0.0013 0.0529 0.1413 0.0436 0.2990 0.0000 0.0009 0.2167 6.9373 7.2885 1.1692 4.8953 0.0000 52.9998 0.0000 30.4877 0.6470 10.9182 54.6751 3.3889 67.4306 19.6607 0.8916 31.0780 25.6239 0.8350 0.0000 0.6412 37.9869 9.3929 6.8960 14.1137 16.8838 0.0923 176.3584 9.2075 156.8725 0.8488 51.1145 1.2893 0.0325 1.0411 126.3059 79.6177 0.1694 0.0092 1.3093 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.22 0.00 0.00 -0.22 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 0.00 0.00 -0.43 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.34 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 -0.32 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.43 -0.27 0.00 0.12 0.27 0.00 0.12 0.00 0.00 -0.22 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.17 0.11 0.00 -0.11 -0.11 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.11 0.00 0.03 0.11 0.00 0.03 0.00 0.00 0.10 0.20 0.00 -0.16 -0.20 0.00 -0.16 0.00 0.00 0.20 -0.20 -0.23 0.00 0.20 -0.23 0.00 0.21 0.01 0.00 -0.21 0.01 0.00 0.00 0.13 0.00 0.00 0.30 0.00 0.00 0.30 0.00 0.00 -0.22 0.00 0.00 -0.24 0.00 -0.08 -0.16 0.00 0.08 -0.16 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 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