Gaussian 09 GINC-KIMIK2020 CBGUSER 000016073 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 213.57619999999991 0 1 AuxInfo=1/0/N:15,13,14,10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s1s7;s8;s9s10;s2s3s4;s6;s6;s14;s6;s7;s8;s4;s10;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1334.inp" -scrdir="/scratch/" chk=000016073.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 000016073 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 13 13 13 14 15 9 6 12 12 5 12 19 7 8 13 14 16 9 17 10 18 11 11 20 21 22 23 24 15 25 1.7211 1.4324 1.3695 1.225 1.3951 1.3927 1.0172 1.3949 1.395 1.5217 1.4678 1.0971 1.3949 1.088 1.3948 1.0811 1.395 1.3949 1.0862 1.0871 1.0948 1.0965 1.0954 1.2007 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 12 4 4 7 2 2 2 13 13 14 5 5 9 5 5 10 1 1 7 8 8 11 9 9 10 2 2 3 6 6 6 22 22 23 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 12 19 19 7 8 8 13 14 16 14 16 16 9 17 17 10 18 18 7 11 11 11 20 20 10 21 21 3 4 4 22 23 24 23 24 24 116.0332 128.6037 115.8514 115.5449 120.0565 119.9416 120.0018 109.1344 109.1678 108.5056 111.1803 108.3107 110.4891 119.9976 119.9787 120.0237 119.9985 124.208 115.7935 120.0079 119.9961 119.996 120.0009 120.0644 119.9347 120.0053 120.8065 119.1883 123.5541 109.297 127.1489 111.5666 111.1161 110.3576 108.3095 108.6781 106.6478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 6 14 6 14 14 15 14 15 15 25 15 25 1 10 1 10 -1 -1 -2 -2 180.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9596 179.8553 180.0094 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 12 12 12 6 6 12 12 19 19 5 5 19 19 4 4 8 8 4 4 7 7 2 2 2 14 14 14 16 16 16 5 5 17 17 5 5 18 18 1 1 7 7 8 8 20 20 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 12 12 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 14 16 3 4 7 8 7 8 2 3 2 3 9 17 9 17 10 18 10 18 22 23 24 22 23 24 22 23 24 1 11 1 11 11 20 11 20 10 21 10 21 9 21 9 21 178.2958 -60.0035 60.469 0.0014 179.9649 -179.9274 -0.0115 0.0654 179.9813 -179.9935 -0.0317 0.0137 179.9755 179.925 -0.0553 0.0092 -179.9711 -179.9243 0.0859 -0.0084 -179.9982 -179.5425 59.4762 -58.6144 59.9833 -60.998 -179.0886 -61.5931 177.4256 59.335 -179.97 -0.019 0.0103 179.9612 0.0176 -179.9971 -179.9918 -0.0065 179.9792 -0.0329 0.0282 -179.9838 -0.0275 179.9844 179.9872 -0.001 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|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5723 LenP2D= 18945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.45D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00482 0.01535 0.01750 0.01771 0.02030 0.02076 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02727 0.03505 0.05588 0.05736 0.05811 0.06336 0.06665 0.07198 0.07954 0.11603 0.14269 0.15686 0.15996 0.16000 0.16001 0.16007 0.16017 0.16192 0.17209 0.19957 0.22005 0.22738 0.23056 0.23572 0.24679 0.24999 0.25040 0.26286 0.30182 0.30745 0.33765 0.34029 0.34134 0.34321 0.34438 0.35059 0.35128 0.35252 0.35833 0.36768 0.37471 0.38005 0.42449 0.42773 0.44863 0.45911 0.46415 0.46470 0.46747 0.48287 0.50750 0.56622 0.91325 1.05907 RFO step: Lambda=-1.19118538D-07. 1 2 3 0.00244630 0.00000219 0.00000000 0.00000118 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 3.44980 2.84366 2.67337 2.37024 2.68364 2.61780 1.93230 2.68631 2.68427 2.90165 2.78551 2.09165 2.65284 2.06981 2.66549 2.06232 2.65991 2.67225 2.06955 2.06531 2.08579 2.08310 2.08400 2.32861 2.03141 2.01745 2.22725 2.05382 2.00209 2.04154 2.14662 2.09502 1.85428 1.90739 1.86608 1.97930 1.94603 1.90647 2.07482 2.11063 2.09774 2.07918 2.08941 2.11459 2.06534 2.07931 2.13854 2.12619 2.07907 2.07793 2.05262 2.10998 2.12058 2.17707 1.87086 2.23515 1.91657 1.93038 1.91717 1.89472 1.90128 1.90331 3.16176 3.13104 3.13944 3.13889 2.50636 -1.63525 0.42621 -0.11452 3.04151 -3.11540 0.02839 0.01902 -3.12038 3.09902 -0.02749 -0.03558 3.12110 -3.13892 0.00347 0.00055 -3.14025 3.13983 -0.00029 0.00050 -3.13963 3.13758 1.04681 -1.05501 1.04207 -1.04869 3.13267 -1.11862 3.07380 0.97198 3.14102 -0.00109 -0.00137 3.13971 -0.00106 -3.14128 3.13904 -0.00118 -3.14157 -0.00065 0.00054 3.14146 0.00055 -3.14036 3.14077 -0.00014 0.00011 -0.00013 0.00007 -0.00002 0.00000 -0.00008 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 -0.00043 0.00003 0.00006 0.00002 -0.00023 -0.00001 0.00004 -0.00005 0.00019 0.00004 -0.00008 -0.00012 -0.00009 -0.00009 -0.00004 -0.00006 -0.00006 -0.00001 -0.00007 -0.00008 -0.00004 -0.00005 -0.00013 -0.00005 0.00007 0.00003 -0.00018 0.00015 0.00004 -0.00009 0.00005 0.00032 -0.00013 0.00010 -0.00030 -0.00016 0.00020 -0.00017 0.00002 0.00016 0.00002 -0.00013 0.00011 -0.00005 -0.00014 0.00019 0.00000 0.00000 0.00001 -0.00008 0.00005 0.00003 -0.00007 0.00015 -0.00007 -0.00003 -0.00017 0.00006 0.00005 0.00002 0.00008 -0.00013 0.00030 -0.00003 0.00009 -0.00274 -0.00298 -0.00276 0.00040 0.00029 -0.00076 -0.00084 0.00009 0.00000 0.00075 0.00063 -0.00007 -0.00019 -0.00003 0.00000 0.00005 0.00008 0.00002 0.00001 -0.00007 -0.00007 -0.00005 0.00001 -0.00002 0.00007 0.00014 0.00011 0.00017 0.00023 0.00021 -0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00003 0.00003 -0.00004 0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00017 -0.00022 0.00009 -0.00003 0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00005 0.00002 0.00004 0.00007 0.00004 -0.00002 0.00008 -0.00001 0.00003 0.00006 0.00004 0.00004 0.00007 0.00002 0.00021 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00015 0.00000 0.00015 -0.00007 -0.00013 -0.00008 -0.00005 0.00003 0.00002 0.00004 0.00010 -0.00014 -0.00004 -0.00003 0.00007 -0.00007 0.00004 0.00004 -0.00001 0.00000 0.00001 0.00005 -0.00011 0.00005 -0.00002 0.00017 -0.00005 0.00001 -0.00001 -0.00011 0.00012 -0.00025 0.00011 -0.00007 -0.00020 -0.00019 -0.00021 0.00023 0.00036 -0.00076 -0.00082 -0.00050 -0.00057 0.00016 0.00029 -0.00009 0.00004 -0.00013 -0.00014 -0.00007 -0.00008 0.00010 0.00025 0.00004 0.00018 0.00016 0.00005 0.00011 0.00010 -0.00001 0.00004 0.00036 0.00025 0.00030 0.00003 0.00003 0.00004 0.00004 0.00003 0.00000 -0.00011 -0.00015 0.00004 -0.00003 0.00004 -0.00003 -0.00007 0.00000 -0.00003 0.00004 0.00052 -0.00065 0.00012 0.00003 0.00004 -0.00025 0.00001 0.00002 -0.00005 0.00017 0.00009 -0.00002 -0.00011 -0.00005 -0.00002 0.00000 -0.00008 0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00006 -0.00003 0.00028 0.00003 -0.00017 0.00014 0.00005 -0.00012 0.00007 0.00047 -0.00013 0.00025 -0.00037 -0.00029 0.00012 -0.00022 0.00005 0.00018 0.00006 -0.00003 -0.00003 -0.00009 -0.00017 0.00026 -0.00008 0.00003 0.00004 -0.00009 0.00005 0.00004 -0.00002 0.00004 -0.00002 -0.00005 0.00000 0.00001 0.00006 0.00000 -0.00003 -0.00001 0.00005 0.00007 0.00003 -0.00294 -0.00318 -0.00297 0.00063 0.00064 -0.00152 -0.00167 -0.00041 -0.00056 0.00091 0.00092 -0.00016 -0.00015 -0.00016 -0.00014 -0.00001 0.00000 0.00012 0.00026 -0.00003 0.00011 0.00011 0.00006 0.00009 0.00017 0.00013 0.00015 0.00053 0.00049 0.00051 0.00002 0.00003 0.00000 0.00002 0.00006 0.00003 -0.00008 -0.00012 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00003 -0.00001 0.00000 3.45032 2.84301 2.67350 2.37027 2.68368 2.61755 1.93230 2.68633 2.68421 2.90182 2.78559 2.09162 2.65273 2.06976 2.66547 2.06232 2.65983 2.67227 2.06954 2.06527 2.08577 2.08310 2.08399 2.32855 2.03139 2.01774 2.22729 2.05365 2.00223 2.04159 2.14650 2.09509 1.85476 1.90726 1.86633 1.97893 1.94574 1.90658 2.07460 2.11068 2.09791 2.07924 2.08938 2.11456 2.06525 2.07914 2.13880 2.12611 2.07911 2.07797 2.05253 2.11003 2.12063 2.17705 1.87089 2.23513 1.91652 1.93038 1.91718 1.89478 1.90128 1.90328 3.16175 3.13110 3.13951 3.13892 2.50342 -1.63843 0.42324 -0.11389 3.04216 -3.11691 0.02672 0.01860 -3.12095 3.09993 -0.02657 -0.03574 3.12095 -3.13908 0.00333 0.00053 -3.14024 3.13995 -0.00003 0.00046 -3.13952 3.13769 1.04688 -1.05492 1.04225 -1.04856 3.13283 -1.11809 3.07429 0.97249 3.14104 -0.00106 -0.00136 3.13973 -0.00100 -3.14125 3.13896 -0.00130 -3.14156 -0.00065 0.00054 3.14145 0.00051 -3.14039 3.14076 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000023 0.008671 0.002446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.722979e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 13 13 13 14 15 9 6 12 12 5 12 19 7 8 13 14 16 9 17 10 18 11 11 20 21 22 23 24 15 25 1.8256 1.5048 1.4147 1.2543 1.4201 1.3853 1.0225 1.4215 1.4205 1.5355 1.474 1.1069 1.4038 1.0953 1.4105 1.0913 1.4076 1.4141 1.0952 1.0929 1.1038 1.1023 1.1028 1.2322 1.075 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 5 5 12 4 4 7 2 2 2 13 13 14 5 5 9 5 5 10 1 1 7 8 8 11 9 9 10 2 2 3 6 6 6 22 22 23 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 12 19 19 7 8 8 13 14 16 14 16 16 9 17 17 10 18 18 7 11 11 11 20 20 10 21 21 3 4 4 22 23 24 23 24 24 115.5916 127.6123 117.675 114.7115 116.9718 122.9921 120.036 106.2427 109.2857 106.9187 113.4054 111.4991 109.2326 118.8783 120.9303 120.1914 119.1283 119.7147 121.157 118.3352 119.1355 122.5293 121.8215 119.1221 119.0563 117.6066 120.8929 121.5005 124.7371 107.1923 128.0646 109.8115 110.6026 109.8455 108.5593 108.9351 109.0514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 6 14 6 14 15 14 15 25 15 1 10 1 -1 -1 -2 181.1554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3956 179.8765 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 12 12 12 6 6 12 12 19 19 5 5 19 19 4 4 8 8 4 4 7 7 2 2 2 14 14 14 16 16 16 5 5 17 17 5 5 18 18 1 1 7 7 8 8 20 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 12 12 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 13 14 16 3 4 7 8 7 8 2 3 2 3 9 17 9 17 10 18 10 18 22 23 24 22 23 24 22 23 24 1 11 1 11 11 20 11 20 10 21 10 21 9 21 9 143.6037 -93.693 24.4201 -6.5618 174.266 -178.4991 1.6265 1.0896 -178.7847 177.5608 -1.5753 -2.0383 178.8256 -179.847 0.1988 0.0312 -179.9229 179.8991 -0.0168 0.0284 -179.8874 179.7699 59.9779 -60.4476 59.7065 -60.0855 179.489 -64.0921 176.1159 55.6904 179.9672 -0.0623 -0.0783 179.8922 -0.061 -179.9822 179.8536 -0.0676 -179.9986 -0.0375 0.0311 179.9923 0.0317 -179.9291 179.953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57619999999991 AuxInfo=1/0/N:15,13,14,10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s1s7;s8;s9s10;s2s3s4;s6;s6;s14;s6;s7;s8;s4;s10;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.314880 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 Cl 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2.801768 3.645386 4.954852 0.000000 2.781379 4.630084 4.424235 2.422545 1.421535 6.062841 0.000000 4.636016 4.404039 2.950515 2.496251 1.420452 5.467159 2.461679 0.000000 1.825554 5.955473 5.401465 3.708361 2.432901 7.343579 1.403821 2.810509 0.000000 4.101411 5.792767 4.311562 3.764103 2.440858 6.877534 2.818586 1.410517 2.413631 0.000000 2.795715 6.478815 5.395499 4.266589 2.847833 7.729891 2.465162 2.468325 1.407563 1.414094 0.000000 6.529990 1.414689 1.254274 1.385282 2.517352 2.470802 3.749509 3.040677 4.941368 4.446483 5.260036 0.000000 9.638216 2.432018 4.110774 4.628389 5.991853 1.535487 6.954914 6.642897 8.287498 8.040016 8.798474 3.648027 0.000000 9.358347 2.429477 3.497823 4.321583 5.577246 1.474026 6.648527 6.060989 7.907646 7.438079 8.286942 3.250611 2.515677 0.000000 9.973314 3.513920 4.394983 5.165665 6.335876 2.706138 7.351599 6.783071 8.567146 8.101889 8.933152 4.211425 3.597277 1.232250 0.000000 9.014475 2.111626 2.320008 3.846564 4.982045 1.106853 6.235949 5.216515 7.411247 6.601500 7.605254 2.496517 2.197402 2.114885 3.241107 0.000000 2.897296 4.601836 4.938492 2.648767 2.195684 6.096072 1.095298 3.459969 2.171838 3.913781 3.450220 4.032057 6.824279 6.663394 7.353715 6.447359 0.000000 5.727309 4.166643 2.234063 2.745496 2.178416 4.975465 3.448240 1.091335 3.901830 2.184820 3.458727 2.752876 6.227480 5.559590 6.289485 4.545526 4.361097 0.000000 5.175645 2.270925 3.218690 1.022527 2.100283 3.770073 2.565440 3.393763 3.963922 4.540855 4.798186 2.036883 4.521531 4.406648 5.223358 4.228016 2.344329 3.755645 0.000000 4.964049 6.522624 4.742105 4.655762 3.431030 7.461529 3.913745 2.166217 3.407533 1.095159 2.168711 5.125598 8.674195 7.995130 8.626673 7.048476 5.008933 2.508244 5.509688 0.000000 2.932014 7.570269 6.411664 5.359208 3.940721 8.808594 3.452307 3.461970 2.180683 2.192982 1.092914 6.338621 9.882634 9.349984 9.967580 8.652210 4.346243 4.367854 5.869721 2.517162 0.000000 10.698765 3.405464 4.778804 5.620610 6.959944 2.173664 7.988411 7.499081 9.302393 8.901406 9.742496 4.525965 1.103752 2.777886 3.668477 2.562159 7.898350 6.975242 5.579218 9.460588 10.820665 0.000000 9.588785 2.675044 4.765562 4.802206 6.213676 2.182672 7.004863 7.054230 8.386968 8.434815 9.052933 4.060833 1.102329 2.792316 3.693827 3.109657 6.708570 6.778499 4.464520 9.165269 10.143704 1.791065 0.000000 9.432104 2.667858 4.152601 4.592038 5.875545 2.173392 6.805952 6.509029 8.099375 7.863522 8.598113 3.701951 1.102807 3.455328 4.611365 2.508772 6.693251 6.127180 4.511637 8.493659 9.662984 1.795668 1.795811 0.000000 10.591004 4.520088 5.283153 6.007071 7.100079 3.781089 8.062684 7.514193 9.231345 8.773326 9.582815 5.140072 4.606637 2.307195 1.074978 4.270417 8.056592 7.033643 6.047568 9.267809 10.585756 4.581965 4.611726 5.649014 0.000000 1.3305402 0.1879410 0.1781492 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5674 LenP2D= 18632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.54D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1089.11925635964 -1089.06335610673 0.055900252915 -1089.32925141136 -0.265895304633 -1089.36080687913 -0.031555467766 -1089.45761877148 -0.096811892354 -1089.46076635830 -0.003147586823 -1089.46143280727 -0.000666448962 -1089.46158148618 -0.000148678912 -1089.46161126930 -0.000029783121 -1089.46167375022 -0.000062480925 -1089.46167366148 0.000000088744 -1089.46167391523 -0.000000253747 -1089.46167401337 -0.000000098144 -1089.46167402761 -0.000000014240 -1089.46167402871 -0.000000001099 -1089.46167402875 -0.000000000045 -1089.46167402876 -0.000000000007 -1089.46167402876 0.000000000000 -1089.46167403 18 1.086120939680e+03 -4.539623187881e+03 1.375083864517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.79928864e-01 5.33832396e-01 -2.50326245e-02 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.035120193 0.026668439 0.010127647 -0.011688861 0.039991997 0.006926282 0.002918552 -0.040452427 -0.014549829 0.014201223 0.018047279 0.003698858 0.010911753 -0.013107195 -0.004446699 0.027116307 -0.013178385 0.000077194 -0.002386221 0.016404297 0.004414405 -0.003332292 -0.026632106 -0.006448580 0.027939499 -0.019982493 -0.007795095 -0.000588124 0.002102262 0.000536287 -0.018169626 -0.009493889 -0.000678647 -0.028036443 0.015761694 0.005934644 -0.002919089 0.012461420 0.003310763 -0.005427796 0.036034278 -0.036864182 0.013871657 -0.040267007 0.036753799 -0.000816853 -0.007012931 -0.005372107 -0.000046214 0.005837850 0.001534223 0.010955915 0.003428027 -0.000073658 0.004267461 0.004670521 0.001016236 -0.000799305 -0.005180723 -0.001247290 -0.006074612 0.000358961 0.000671846 0.003041102 -0.004092065 -0.001504445 0.000201030 -0.000416497 0.005263261 -0.000989366 0.003343384 -0.005650860 0.000970495 -0.005294691 0.004365949 0.040452427 0.015392644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1089.48215470654 -1089.48224281499 -0.000088108452 -1089.48224215280 0.000000662191 -1089.48233495613 -0.000092803336 -1089.48233301046 0.000001945678 -1089.48233537639 -0.000002365935 -1089.48233536843 0.000000007963 -1089.48233538370 -0.000000015276 -1089.48233538442 -0.000000000719 -1089.48233538445 -0.000000000031 -1089.48233538447 -0.000000000019 -1089.48233538 11 1.085086357312e+03 -4.488809888013e+03 1.350272247520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -100.706096 -18.813886 -18.766020 -14.061397 -10.063981 -9.996904 -9.976272 -9.974707 -9.929066 -9.925836 -9.923343 -9.921208 -9.919500 -9.913918 -9.907421 -9.185136 -7.010904 -6.997152 -6.996835 -1.022395 -0.943444 -0.888769 -0.812583 -0.765173 -0.741977 -0.699550 -0.678073 -0.673379 -0.616042 -0.585160 -0.576588 -0.529574 -0.519664 -0.490556 -0.484940 -0.459103 -0.450779 -0.424900 -0.421438 -0.406156 -0.403009 -0.390073 -0.385153 -0.364918 -0.359017 -0.351997 -0.343018 -0.328677 -0.324967 -0.311940 -0.277358 -0.272756 -0.271965 -0.255892 -0.250337 -0.244815 -0.230747 -0.210509 -0.059892 -0.052551 -0.030368 -0.019518 -0.007926 -0.002168 0.051220 0.078545 0.083075 0.089196 0.093964 0.105053 0.111932 0.128581 0.133958 0.141947 0.154182 0.160182 0.165299 0.172735 0.181070 0.192362 0.195774 0.198227 0.204887 0.233270 0.245965 0.256034 0.260230 0.265427 0.266446 0.272331 0.278879 0.290214 0.305213 0.308163 0.317753 0.320694 0.342633 0.346633 0.358361 0.366258 0.373063 0.382511 0.390159 0.393108 0.404389 0.404863 0.413404 0.415390 0.429614 0.451897 0.463292 0.481474 0.488777 0.504197 0.515208 0.540543 0.558894 0.566710 0.583914 0.597539 0.608140 0.615630 0.638183 0.668152 0.684120 0.695447 0.724335 0.754266 0.767818 0.789476 0.813662 0.819992 0.834141 0.852192 0.879987 0.894358 0.900367 0.920752 0.947219 0.952678 0.962831 0.993864 1.013715 1.027255 1.066568 1.078590 1.085290 1.100820 1.125163 1.175140 1.224638 1.232141 1.287624 1.305308 1.352166 1.420366 1.456801 1.659109 1.719302 5.871872 5.904499 5.906467 8.803563 22.252680 22.357647 22.375971 22.513810 22.546004 22.561452 22.610534 22.627303 22.663612 22.746143 22.757669 31.478409 41.501074 41.525793 217.705384 137.016888 29.116073 29.117342 22.044435 15.958947 15.960262 15.957331 15.956645 15.953863 15.951365 15.955810 15.955069 15.956498 15.954527 15.956182 21.398052 20.479028 20.497531 20.497524 2.401673 2.758926 2.033864 1.962646 2.209462 1.718340 1.708837 1.888325 1.859878 1.659752 1.637414 1.499962 1.855908 1.555897 1.286537 1.538747 1.313921 1.361813 1.591268 1.488859 1.590550 1.828275 1.561764 1.565082 1.257833 1.227519 1.365284 1.462752 1.578581 1.825968 1.726433 1.656613 2.303136 2.159618 1.564528 1.286319 2.358055 1.603188 1.606279 1.762929 1.514608 1.784088 2.599909 2.012981 1.562546 1.371944 2.380942 1.614649 1.791533 1.369659 1.471266 1.157044 1.418972 1.601150 1.233020 1.461287 1.357255 1.153317 1.067057 1.948148 1.164951 1.233370 1.636448 1.416613 1.146553 1.843138 1.507864 1.423441 1.459223 1.346081 1.666295 1.414804 1.526974 1.682108 1.395273 1.562199 1.415320 1.742683 1.845638 1.431187 1.720746 2.169939 2.246829 1.914145 1.575197 2.002077 1.859936 2.371371 1.715530 1.945378 1.941610 1.506817 2.139712 2.388815 2.310241 2.344568 2.382988 1.821593 1.907888 2.205471 3.020425 1.944588 2.211935 2.811446 3.004058 3.169028 2.752960 2.635603 2.474039 2.870383 2.783940 2.983110 2.931223 3.042377 2.834862 2.747396 2.902355 2.894192 2.930096 2.960154 3.043480 2.980026 2.870312 3.030190 2.909754 2.583450 2.665277 2.889534 2.922789 3.079457 2.712347 2.910272 3.033649 2.891806 3.330403 3.078335 3.280204 3.532352 4.992941 5.261947 16.519135 16.522209 16.573696 34.860018 57.406821 57.382606 57.391639 57.405536 57.407368 57.395882 57.375562 57.393789 57.397142 57.440964 57.382852 80.072532 105.849067 105.842496 561.919407 1.085086357312D+03 PT2115.900S 2017-04-21T17:05:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N C C C C C C C C C C C H H H H H H H H H H -0.010993 -0.276097 -0.234736 -0.465993 0.521773 -0.100661 -0.440982 -0.369575 -0.117080 -0.209575 -0.232973 0.261754 -0.711160 0.261944 -0.493218 0.255621 0.250770 0.310605 0.326093 0.237917 0.253603 0.233163 0.237477 0.232175 0.280147 0.00000 -9.99690 -9.97627 -9.97471 -9.92907 -9.92584 -9.92334 -9.92121 -9.91950 -9.91392 -9.90742 -9.18514 -7.01090 -6.99715 -6.99683 -1.02240 -0.94344 -0.88877 -0.81258 -0.76517 -0.74198 -0.69955 -0.67807 -0.67338 -0.61604 -0.58516 -0.57659 -0.52957 -0.51966 -0.49056 -0.48494 -0.45910 -0.45078 -0.42490 -0.42144 -0.40616 -0.40301 -0.39007 -0.38515 -0.36492 -0.35902 -0.35200 -0.34302 -0.32868 -0.32497 -0.31194 -0.27736 -0.27276 -0.27196 -0.25589 -0.25034 -0.24482 -0.23075 -0.21051 -0.05989 -0.05255 -0.03037 -0.01952 -0.00793 -0.00217 0.05122 0.07855 0.08307 0.08920 0.09396 0.10505 0.11193 0.12858 0.13396 0.14195 0.15418 0.16018 0.16530 0.17273 0.18107 0.19236 0.19577 0.19823 0.20489 0.23327 0.24597 0.25603 0.26023 0.26543 0.26645 0.27233 0.27888 0.29021 0.30521 0.30816 0.31775 0.32069 0.34263 0.34663 0.35836 0.36626 0.37306 0.38251 0.39016 0.39311 0.40439 0.40486 0.41340 0.41539 0.42961 0.45190 0.46329 0.48147 0.48878 0.50420 0.51521 0.54054 0.55889 0.56671 0.58391 0.59754 0.60814 0.61563 0.63818 0.66815 0.68412 0.69545 0.72433 0.75427 0.76782 0.78948 0.81366 0.81999 0.83414 0.85219 0.87999 0.89436 0.90037 0.92075 0.94722 0.95268 0.96283 0.99386 1.01372 1.02726 1.06657 1.07859 1.08529 1.10082 1.12516 1.17514 1.22464 1.23214 1.28762 1.30531 1.35217 1.42037 1.45680 1.65911 1.71930 5.87187 5.90450 5.90647 8.80356 22.25268 22.35765 22.37597 22.51381 22.54600 22.56145 22.61053 22.62730 22.66361 22.74614 22.75767 31.47841 41.50107 41.52579 217.70538 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 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97459 1.01039 1.08765 0.93022 1.79190 1.79656 1.79909 0.22813 0.22795 0.22800 0.78544 0.84278 0.87232 0.75745 0.85336 0.91132 1.13242 0.85928 0.94987 0.90910 0.96091 1.17789 1.26948 0.18734 0.40148 0.46967 1.13252 0.85919 0.97410 0.85543 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0.22825 0.19022 0.50372 0.22891 0.51094 0.23545 0.50580 0.18957 0.48887 0.17376 0.51439 0.25184 0.51112 0.23061 0.50681 0.26730 0.50790 0.25605 0.50843 0.25834 0.49805 0.22057 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N C C C C C C C C C C C H H H H H H H H H H -0.065012 -0.317423 -0.265902 -0.466424 0.514355 -0.095532 -0.435103 -0.368454 -0.042249 -0.186520 -0.256614 0.272157 -0.680084 0.253135 -0.491887 0.267372 0.253607 0.304625 0.337374 0.233772 0.258271 0.225891 0.236045 0.233227 0.281374 0.00000 8.26753412e-01 3.45114007e-01 5.87418975e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1014 0.8772 0.1493 2.2820 -89.9460 -91.4318 -92.7886 7.9837 4.9263 -0.5959 1.4428 -0.0430 -1.3998 7.9837 4.9263 -0.5959 165.0122 -30.8939 -23.8265 27.5374 -45.0913 -26.5481 53.1068 -17.8872 -8.6572 -25.0589 -6499.1560 -680.8391 -485.8241 242.8184 201.2097 122.5076 -62.3289 119.2500 -106.8593 -1183.3056 -1117.7685 -174.3951 -88.1724 60.6998 -3.5585 0 -1089.4823354 7.54E-9 4.789E-5 1.0726499,-0.0319502,-1.0406997,5.9357007,3.6625969,-0.4430278 C01[X(C11H10Cl1N1O2)] 0.8267534 0.345114 0.0587419 @ -0.000082990 0.000050389 0.000047169 0.000169207 -0.000037508 0.000002357 -0.000007530 0.000018545 0.000010120 0.000089445 -0.000030798 -0.000074073 -0.000037266 -0.000018576 0.000022663 -0.000175933 0.000060303 -0.000002345 -0.000031655 0.000032885 0.000039742 0.000016541 0.000054862 0.000006236 0.000145800 -0.000116239 -0.000083264 0.000017915 -0.000038149 -0.000023050 -0.000042358 0.000038556 0.000030021 -0.000116570 -0.000032513 0.000010161 0.000031875 -0.000012621 0.000005234 0.000031671 -0.000015414 0.000051737 -0.000012680 0.000019162 -0.000029637 0.000020801 0.000016664 -0.000002693 0.000002330 -0.000014706 -0.000001069 -0.000003017 -0.000011741 -0.000002205 -0.000017279 0.000005759 0.000002951 0.000004059 0.000004509 -0.000001176 0.000008179 -0.000003492 -0.000000551 -0.000005977 0.000004536 -0.000002618 -0.000000558 0.000011784 -0.000002541 -0.000003400 0.000011189 0.000006856 -0.000000611 0.000002613 -0.000010027 213.57619999999991 AuxInfo=1/0/N:15,13,14,10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s1s7;s8;s9s10;s2s3s4;s6;s6;s14;s6;s7;s8;s4;s10;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000016073 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57619999999991 0 1 AuxInfo=1/0/N:15,13,14,10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s1s7;s8;s9s10;s2s3s4;s6;s6;s14;s6;s7;s8;s4;s10;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2109.inp" -scrdir="/scratch/" chk=000016073-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 000016073 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000204 0.000055 0.091294 0.034249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.603246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.9689504056 178 412 178 58 58 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57619999999991 AuxInfo=1/0/N:15,13,14,10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s1s7;s8;s9s10;s2s3s4;s6;s6;s14;s6;s7;s8;s4;s10;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.364005 0.000000 7.132276 2.365735 0.000000 5.197597 2.253636 2.373763 0.000000 4.107836 3.641392 3.028586 1.420121 0.000000 8.823056 1.504798 2.801768 3.645386 4.954852 0.000000 2.781379 4.630084 4.424235 2.422546 1.421536 6.062842 0.000000 4.636016 4.404038 2.950515 2.496251 1.420452 5.467159 2.461680 0.000000 1.825555 5.955473 5.401466 3.708361 2.432901 7.343580 1.403820 2.810510 0.000000 4.101412 5.792766 4.311562 3.764102 2.440857 6.877534 2.818586 1.410516 2.413630 0.000000 2.795716 6.478816 5.395499 4.266589 2.847833 7.729892 2.465162 2.468325 1.407564 1.414094 0.000000 6.529990 1.414689 1.254275 1.385281 2.517351 2.470803 3.749509 3.040677 4.941367 4.446483 5.260035 0.000000 9.638216 2.432018 4.110774 4.628389 5.991853 1.535486 6.954914 6.642897 8.287498 8.040015 8.798474 3.648028 0.000000 9.358348 2.429477 3.497823 4.321583 5.577247 1.474027 6.648528 6.060989 7.907646 7.438079 8.286942 3.250612 2.515677 0.000000 9.973314 3.513920 4.394983 5.165664 6.335875 2.706138 7.351600 6.783071 8.567146 8.101888 8.933152 4.211425 3.597277 1.232249 0.000000 9.014476 2.111625 2.320008 3.846564 4.982045 1.106853 6.235950 5.216515 7.411248 6.601500 7.605254 2.496518 2.197402 2.114885 3.241106 0.000000 2.897295 4.601837 4.938492 2.648768 2.195684 6.096072 1.095299 3.459970 2.171838 3.913781 3.450221 4.032056 6.824279 6.663395 7.353715 6.447359 0.000000 5.727310 4.166643 2.234063 2.745495 2.178415 4.975465 3.448241 1.091335 3.901830 2.184820 3.458727 2.752876 6.227480 5.559590 6.289485 4.545526 4.361097 0.000000 5.175645 2.270926 3.218690 1.022527 2.100283 3.770073 2.565440 3.393763 3.963921 4.540854 4.798186 2.036883 4.521531 4.406649 5.223358 4.228016 2.344329 3.755644 0.000000 4.964050 6.522625 4.742105 4.655762 3.431030 7.461529 3.913745 2.166217 3.407533 1.095160 2.168710 5.125598 8.674195 7.995130 8.626673 7.048477 5.008934 2.508245 5.509688 0.000000 2.932015 7.570269 6.411664 5.359208 3.940721 8.808594 3.452307 3.461970 2.180683 2.192982 1.092914 6.338621 9.882634 9.349984 9.967579 8.652210 4.346243 4.367854 5.869721 2.517162 0.000000 10.698765 3.405464 4.778804 5.620609 6.959944 2.173663 7.988411 7.499081 9.302393 8.901406 9.742497 4.525965 1.103752 2.777885 3.668477 2.562159 7.898350 6.975242 5.579218 9.460589 10.820665 0.000000 9.588784 2.675044 4.765562 4.802206 6.213676 2.182672 7.004864 7.054230 8.386968 8.434814 9.052933 4.060833 1.102330 2.792317 3.693827 3.109657 6.708570 6.778499 4.464520 9.165269 10.143704 1.791066 0.000000 9.432103 2.667858 4.152600 4.592037 5.875544 2.173392 6.805952 6.509029 8.099374 7.863522 8.598113 3.701951 1.102807 3.455328 4.611364 2.508772 6.693251 6.127180 4.511637 8.493659 9.662983 1.795668 1.795811 0.000000 10.591004 4.520088 5.283153 6.007071 7.100079 3.781089 8.062685 7.514193 9.231345 8.773326 9.582816 5.140072 4.606637 2.307195 1.074979 4.270417 8.056592 7.033643 6.047568 9.267809 10.585756 4.581965 4.611726 5.649014 0.000000 C11H10ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57619999999991 AuxInfo=1/0/N:15,13,14,10,11,8,7,6,9,5,12,1,4,3,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:25ClOO1NC3CC3C3C3C3C3C3CC2C2HHHHHHHHHH/rB:;;;s4;s2;s5;s5;s1s7;s8;s9s10;s2s3s4;s6;s6;s14;s6;s7;s8;s4;s10;s11;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3305401 0.1879410 0.1781492 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= 6555 NPrTT= 33240 LenC2= 5674 LenP2D= 18632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.54D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1089.17059579299 -1089.07584820823 0.094747584755 -1089.34445269119 -0.268604482953 -1089.35877221276 -0.014319521577 -1089.47231528447 -0.113543071701 -1089.48076676463 -0.008451480168 -1089.48196168776 -0.001194923128 -1089.48223791001 -0.000276222250 -1089.48229511859 -0.000057208576 -1089.48229323806 0.000001880524 -1089.48229264499 0.000000593071 -1089.48229348367 -0.000000838677 -1089.48229350405 -0.000000020383 -1089.48229355425 -0.000000050201 -1089.48229355596 -0.000000001708 -1089.48229355612 -0.000000000159 -1089.48229355613 -0.000000000014 -1089.48229355614 -0.000000000004 -1089.48229356 18 1.085086572293e+03 -4.488810227833e+03 1.350272411578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781538. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 3.62D+02 1.30D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 9.21D+01 2.00D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 7.11D-01 1.25D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 3.67D-04 2.08D-03. 61 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 6.71D-08 4.96D-05. 10 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 6.58D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 1.21D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.921 -2.705 127.857 -4.932 -1.115 91.589 334.551 -16.035 265.477 -10.721 -6.593 158.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1055S 2017-04-21T17:10:08.000+02:00 -100.70609 -18.81388 -18.76602 -14.06140 -10.06398 -9.99690 -9.97628 -9.97471 -9.92907 -9.92582 -9.92334 -9.92121 -9.91948 -9.91392 -9.90742 -9.18513 -7.01090 -6.99715 -6.99683 -1.02240 -0.94345 -0.88877 -0.81258 -0.76517 -0.74197 -0.69955 -0.67807 -0.67338 -0.61604 -0.58516 -0.57659 -0.52957 -0.51967 -0.49055 -0.48494 -0.45910 -0.45078 -0.42490 -0.42144 -0.40616 -0.40301 -0.39007 -0.38515 -0.36492 -0.35902 -0.35200 -0.34302 -0.32868 -0.32496 -0.31194 -0.27736 -0.27275 -0.27196 -0.25588 -0.25033 -0.24482 -0.23075 -0.21051 -0.05989 -0.05255 -0.03036 -0.01952 -0.00792 -0.00216 0.05121 0.07855 0.08308 0.08920 0.09397 0.10505 0.11196 0.12858 0.13396 0.14195 0.15418 0.16020 0.16530 0.17274 0.18107 0.19238 0.19577 0.19823 0.20488 0.23331 0.24597 0.25605 0.26022 0.26541 0.26641 0.27233 0.27889 0.29022 0.30521 0.30816 0.31774 0.32069 0.34265 0.34663 0.35834 0.36628 0.37307 0.38257 0.39013 0.39310 0.40439 0.40486 0.41340 0.41539 0.42966 0.45191 0.46329 0.48152 0.48879 0.50418 0.51522 0.54060 0.55903 0.56674 0.58390 0.59754 0.60815 0.61563 0.63820 0.66816 0.68413 0.69546 0.72432 0.75426 0.76782 0.78949 0.81363 0.81999 0.83415 0.85219 0.87999 0.89436 0.90038 0.92078 0.94723 0.95268 0.96284 0.99386 1.01372 1.02725 1.06657 1.07857 1.08528 1.10082 1.12516 1.17513 1.22464 1.23215 1.28762 1.30532 1.35217 1.42037 1.45680 1.65912 1.71930 5.87184 5.90450 5.90648 8.80357 22.25268 22.35766 22.37597 22.51381 22.54600 22.56146 22.61054 22.62730 22.66361 22.74616 22.75767 31.47840 41.50108 41.52580 217.70539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N C C C C C C C C C C C H H H H H H H H H H -0.064992 -0.317516 -0.265928 -0.466371 0.514314 -0.095213 -0.435068 -0.368399 -0.042247 -0.186523 -0.256625 0.272154 -0.680167 0.253084 -0.491940 0.267247 0.253578 0.304607 0.337380 0.233776 0.258265 0.225901 0.236055 0.233239 0.281389 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 Cl O O N C C C C C C C C C C C -0.064992 -0.317516 -0.265928 -0.128991 0.514314 0.172034 -0.181490 -0.063792 -0.042247 0.047253 0.001640 0.272154 0.015028 0.253084 -0.210551 0.00000 -8.11842203e-01 -3.66507824e-01 -1.11793336e-01 2.16920702e+02 -2.70505969e+00 1.27857008e+02 -4.93187517e+00 -1.11524820e+00 9.15891866e+01 -6.7351 -3.0351 -0.0008 0.0018 0.0027 1.0360 18.8797 27.8900 64.7414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7543 27.8787 64.7402 75.6754 82.8745 157.6723 182.2039 185.9363 204.2937 220.0751 247.5827 259.3861 299.8072 354.9284 374.8206 409.1454 438.0980 518.6061 527.1096 560.5462 605.9911 635.8839 645.6907 661.8907 678.6877 684.3801 701.0836 722.1700 789.3206 798.6936 860.5062 862.8720 873.5669 909.2945 978.8726 987.1044 988.1449 1022.1135 1073.7319 1089.1188 1098.5826 1129.1652 1159.2591 1180.7529 1250.2077 1287.7484 1309.0251 1330.7003 1375.5102 1391.3100 1413.8059 1462.2607 1473.0691 1475.2217 1515.3092 1586.8098 1614.0016 1670.1227 2142.8744 3003.8188 3016.3764 3106.4888 3115.4163 3147.0513 3148.1997 3180.1046 3195.7035 3426.0486 3541.9895 4.3928 5.9819 10.0564 5.7283 5.3279 4.2286 5.4756 5.0241 1.4692 3.3754 3.5363 3.5123 6.6723 5.8171 4.4231 8.5509 3.0458 5.5437 5.3821 4.2183 6.4020 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