Gaussian 09 GINC-KIMIK2026 CBGUSER 000230412 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 151.5267 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:21ClOO1CCCCCCC3HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29969.inp" -scrdir="/scratch/" chk=000230412.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 5 10 21 10 5 6 10 11 7 12 8 13 14 9 15 16 9 17 18 19 20 1.8088 1.378 0.9946 1.206 1.5373 1.5394 1.5154 1.1241 1.5245 1.118 1.532 1.1078 1.1109 1.5337 1.1098 1.1094 1.534 1.1066 1.1076 1.1099 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 13 5 5 5 9 9 15 6 6 6 9 9 17 7 7 7 8 8 19 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 21 6 10 11 10 11 11 4 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 3 4 4 112.7737 112.0055 110.6616 108.0858 109.5902 108.9103 107.4539 107.4176 109.0613 105.3072 112.809 110.41 111.468 110.7608 109.8523 109.738 110.7857 109.9932 105.5837 112.2404 109.8102 109.1345 109.6908 109.9531 105.8076 110.9316 110.3186 109.5545 110.1916 109.8465 105.8731 111.3748 109.4622 109.8962 109.7019 110.1883 106.0761 119.8067 110.0137 130.1407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 21 21 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 6 6 11 11 1 1 1 4 4 4 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 4 1 7 12 1 7 12 1 7 12 8 13 14 8 13 14 8 13 14 2 3 2 3 2 3 9 15 16 9 15 16 9 15 16 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 7 19 20 7 19 20 7 19 20 4.1178 -177.9247 -68.8531 51.3616 176.8197 53.7556 173.9703 -60.5716 171.1666 -68.6187 56.8394 -54.249 -176.9575 67.3848 -177.4643 59.8273 -55.8305 65.2484 -57.46 -173.1177 37.0642 -145.2543 161.0693 -21.2492 -80.734 96.9475 68.38 -53.9114 -169.4715 -50.8866 -173.178 71.2619 -175.7701 61.9384 -53.6217 57.1268 -65.2645 178.5661 179.2914 56.9001 -59.2693 -64.3569 173.2518 57.0824 53.5607 -67.9243 175.9571 175.9199 54.4349 -61.6837 -68.1212 170.3938 54.2752 -56.8713 64.474 -179.0992 65.5937 -173.0609 -56.6341 -178.139 -56.7937 59.6331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18387 LenC2= 3604 LenP2D= 12605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.90D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00497 0.00544 0.00649 0.01883 0.01963 0.01980 0.03339 0.03740 0.03869 0.04069 0.04183 0.04797 0.04839 0.04869 0.05456 0.05574 0.05798 0.06515 0.06755 0.08004 0.08101 0.08170 0.08326 0.08563 0.08859 0.10563 0.12070 0.13153 0.15549 0.15810 0.17284 0.17716 0.20829 0.22424 0.23710 0.26038 0.27491 0.28259 0.28381 0.29131 0.29501 0.30587 0.31539 0.31802 0.32303 0.32613 0.32627 0.32673 0.32778 0.32861 0.32901 0.33044 0.33270 0.48636 0.49824 0.92116 RFO step: Lambda=-8.03944588D-07. 1 2 3 0.00141322 0.00000132 0.00000000 0.00000120 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.63905 2.65418 1.88044 2.35727 2.92145 2.91944 2.88073 2.10558 2.89910 2.07841 2.92284 2.08752 2.08889 2.92175 2.08726 2.10119 2.92380 2.09853 2.09051 2.09162 2.09060 1.90830 1.96697 1.95870 1.82503 1.95760 1.89795 1.84754 1.90129 1.89906 1.78280 1.95977 1.94117 1.97003 1.93244 1.90885 1.89831 1.93610 1.92425 1.86222 1.96891 1.91076 1.86567 1.93823 1.90921 1.86689 1.94677 1.91254 1.91175 1.91059 1.91906 1.86116 1.94416 1.90139 1.90947 1.91165 1.92564 1.86987 2.12985 1.93655 2.21635 0.04753 -3.12377 -1.20206 0.90273 3.12932 1.02813 3.13292 -0.92367 3.02263 -1.15577 1.07082 -0.94239 -3.08106 1.17452 3.11002 0.97135 -1.05625 1.07271 -1.06596 -3.09356 0.90376 -2.26936 3.13892 -0.03420 -1.07691 2.03316 1.21777 -0.94996 -2.96623 -0.88831 -3.05604 1.21087 -3.09946 1.01600 -1.00028 0.97353 -1.14498 3.10217 3.09625 0.97774 -1.05829 -1.12800 3.03668 1.00065 0.92166 -1.18900 3.05533 3.07422 0.96356 -1.07529 -1.15236 3.02017 0.98131 -0.96460 1.14005 -3.08892 1.15503 -3.02350 -0.96928 -3.08902 -0.98438 1.06985 -0.00033 0.00032 0.00003 -0.00003 -0.00002 -0.00006 0.00010 -0.00004 0.00006 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00009 0.00005 -0.00005 -0.00004 -0.00001 0.00005 0.00000 0.00003 0.00000 0.00004 -0.00008 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00016 -0.00016 0.00000 0.00001 -0.00001 0.00007 0.00005 0.00001 0.00005 0.00003 -0.00001 0.00001 -0.00001 -0.00005 -0.00004 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00006 0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00003 0.00005 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00014 -0.00005 -0.00004 -0.00003 0.00003 0.00001 -0.00010 0.00003 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00009 -0.00004 0.00017 -0.00005 0.00003 0.00001 0.00004 -0.00007 0.00007 0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00007 -0.00003 -0.00002 -0.00006 -0.00004 -0.00001 0.00011 -0.00004 0.00002 -0.00004 -0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00005 -0.00002 -0.00002 -0.00003 0.00005 -0.00005 0.00001 0.00008 0.00025 0.00016 0.00011 0.00006 -0.00002 -0.00007 -0.00012 0.00007 0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00014 0.00015 0.00018 0.00014 0.00016 0.00018 0.00022 0.00040 0.00002 0.00020 0.00003 0.00021 -0.00012 -0.00004 -0.00004 -0.00013 -0.00005 -0.00006 -0.00008 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00011 -0.00010 -0.00010 0.00005 0.00006 0.00007 -0.00002 -0.00001 -0.00001 -0.00007 -0.00006 -0.00006 0.00004 0.00005 -0.00002 0.00003 0.00005 -0.00002 -0.00001 0.00000 -0.00007 -0.00145 0.00063 0.00005 -0.00029 0.00018 -0.00033 0.00044 -0.00016 0.00006 0.00004 -0.00006 0.00008 0.00005 0.00001 0.00002 0.00003 0.00000 0.00010 -0.00003 0.00008 -0.00004 -0.00016 -0.00023 -0.00043 -0.00027 0.00004 0.00088 0.00007 0.00040 0.00004 0.00107 -0.00094 -0.00032 -0.00004 -0.00031 -0.00003 -0.00012 -0.00005 0.00026 0.00026 -0.00027 -0.00036 -0.00008 0.00011 0.00039 0.00024 0.00015 -0.00015 -0.00013 -0.00024 0.00028 0.00008 -0.00010 0.00008 -0.00022 -0.00002 0.00016 0.00012 0.00044 -0.00070 0.00025 0.00032 -0.00008 0.00249 0.00221 0.00115 0.00200 0.00172 0.00066 0.00172 0.00144 0.00038 -0.00124 -0.00096 -0.00119 -0.00050 -0.00022 -0.00045 -0.00116 -0.00088 -0.00111 0.00287 0.00245 0.00224 0.00182 0.00336 0.00294 -0.00189 -0.00157 -0.00162 -0.00182 -0.00150 -0.00156 -0.00058 -0.00026 -0.00032 -0.00018 0.00013 0.00019 -0.00045 -0.00015 -0.00008 0.00000 0.00031 0.00037 0.00066 0.00070 0.00063 0.00007 0.00011 0.00005 0.00067 0.00071 0.00064 0.00043 0.00044 0.00067 0.00018 0.00019 0.00042 0.00029 0.00031 0.00054 -0.00131 0.00058 0.00002 -0.00032 0.00021 -0.00032 0.00034 -0.00013 -0.00001 0.00004 -0.00005 0.00007 0.00007 0.00002 0.00001 0.00004 -0.00002 0.00007 -0.00001 0.00007 -0.00003 -0.00020 -0.00032 -0.00047 -0.00010 -0.00001 0.00091 0.00008 0.00045 -0.00002 0.00115 -0.00093 -0.00034 -0.00007 -0.00027 -0.00002 -0.00005 -0.00008 0.00024 0.00020 -0.00031 -0.00037 0.00003 0.00007 0.00041 0.00020 0.00013 -0.00013 -0.00007 -0.00025 0.00027 0.00005 -0.00009 0.00010 -0.00017 -0.00005 0.00013 0.00009 0.00049 -0.00075 0.00025 0.00040 0.00017 0.00265 0.00232 0.00121 0.00198 0.00165 0.00054 0.00179 0.00146 0.00035 -0.00127 -0.00098 -0.00118 -0.00036 -0.00006 -0.00026 -0.00102 -0.00072 -0.00092 0.00309 0.00285 0.00226 0.00202 0.00340 0.00316 -0.00201 -0.00161 -0.00166 -0.00195 -0.00155 -0.00161 -0.00067 -0.00026 -0.00032 -0.00019 0.00013 0.00018 -0.00046 -0.00014 -0.00009 -0.00011 0.00021 0.00026 0.00071 0.00076 0.00070 0.00005 0.00010 0.00004 0.00059 0.00064 0.00058 0.00046 0.00049 0.00066 0.00021 0.00024 0.00040 0.00028 0.00031 0.00047 3.63774 2.65476 1.88046 2.35695 2.92166 2.91912 2.88106 2.10545 2.89909 2.07845 2.92279 2.08759 2.08896 2.92177 2.08727 2.10123 2.92377 2.09860 2.09050 2.09169 2.09057 1.90810 1.96666 1.95824 1.82492 1.95759 1.89886 1.84762 1.90174 1.89904 1.78395 1.95883 1.94083 1.96996 1.93217 1.90883 1.89826 1.93602 1.92449 1.86242 1.96860 1.91039 1.86570 1.93830 1.90962 1.86709 1.94690 1.91241 1.91168 1.91034 1.91933 1.86121 1.94407 1.90149 1.90930 1.91160 1.92578 1.86996 2.13034 1.93580 2.21660 0.04793 -3.12360 -1.19941 0.90506 3.13053 1.03011 3.13458 -0.92314 3.02442 -1.15430 1.07117 -0.94367 -3.08204 1.17334 3.10966 0.97129 -1.05652 1.07169 -1.06668 -3.09448 0.90685 -2.26651 3.14118 -0.03218 -1.07351 2.03632 1.21576 -0.95157 -2.96790 -0.89027 -3.05759 1.20926 -3.10013 1.01573 -1.00060 0.97334 -1.14485 3.10236 3.09578 0.97760 -1.05838 -1.12811 3.03689 1.00091 0.92237 -1.18824 3.05603 3.07427 0.96366 -1.07525 -1.15177 3.02081 0.98189 -0.96414 1.14054 -3.08826 1.15524 -3.02326 -0.96888 -3.08874 -0.98406 1.07032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000055 0.006602 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.217214e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 5 10 21 10 5 6 10 11 7 12 8 13 14 9 15 16 9 17 18 19 20 1.9257 1.4045 0.9951 1.2474 1.546 1.5449 1.5244 1.1142 1.5341 1.0998 1.5467 1.1047 1.1054 1.5461 1.1045 1.1119 1.5472 1.1105 1.1063 1.1068 1.1063 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 13 5 5 5 9 9 15 6 6 6 9 9 17 7 7 7 8 8 19 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 21 6 10 11 10 11 11 4 7 12 7 12 12 8 13 14 13 14 14 9 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 3 4 4 109.3374 112.6992 112.2254 104.5664 112.1623 108.7447 105.8562 108.9361 108.8082 102.1471 112.2863 111.2206 112.8742 110.7208 109.3693 108.7651 110.9304 110.2513 106.6971 112.8101 109.4787 106.895 111.0522 109.3897 106.9649 111.5416 109.5806 109.5351 109.4689 109.954 106.6364 111.3923 108.9417 109.4048 109.5292 110.3313 107.1357 122.0313 110.9561 126.9875 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 21 21 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 6 6 11 11 1 1 1 4 4 4 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 4 1 7 12 1 7 12 1 7 12 8 13 14 8 13 14 8 13 14 2 3 2 3 2 3 9 15 16 9 15 16 9 15 16 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 7 19 20 7 19 20 7 19 2.7232 -178.9788 -68.8729 51.7227 179.2968 58.9078 179.5034 -52.9225 173.1839 -66.2205 61.3536 -53.9952 -176.5319 67.295 178.1909 55.6542 -60.5189 61.4619 -61.0748 -177.248 51.7817 -130.0247 179.8469 -1.9595 -61.7022 116.4914 69.773 -54.4287 -169.9527 -50.8965 -175.0981 69.3779 -177.5861 58.2123 -57.3117 55.7791 -65.6023 177.7415 177.4018 56.0205 -60.6358 -64.6295 173.9892 57.3329 52.8071 -68.1247 175.0575 176.1398 55.208 -61.6098 -66.0254 173.0427 56.225 -55.2676 65.3198 -176.9819 66.1785 -173.2341 -55.5357 -176.988 -56.4005 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:21ClOO1CCCCCCC3HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074787 0.000000 3.797556 2.237301 0.000000 2.701801 2.371654 2.471239 0.000000 1.808842 2.677901 3.624463 1.537251 0.000000 3.207855 3.687623 2.889893 1.539446 2.550781 0.000000 2.719781 4.176636 4.915905 2.550354 1.524516 2.970626 0.000000 3.828081 4.870668 4.401765 2.527586 2.960594 1.531953 2.533856 0.000000 3.227492 5.028038 5.121686 2.963144 2.538952 2.525722 1.533686 1.534033 0.000000 2.987534 1.378035 1.205975 1.515380 2.510667 2.496124 3.878113 3.858425 4.339761 0.000000 3.695762 2.789445 3.025854 1.124073 2.167845 2.180612 2.856271 2.809616 3.394054 2.140502 0.000000 2.364220 2.387157 3.974188 2.193565 1.117987 3.520127 2.195814 3.972148 3.516341 2.776514 2.489059 0.000000 4.183469 4.071806 2.745927 2.180663 3.505867 1.107763 3.983308 2.185975 3.494185 2.739166 2.494515 4.352663 0.000000 2.825934 3.861388 2.900476 2.181557 2.860385 1.110926 3.386691 2.178259 2.810493 2.706344 3.102516 3.878251 1.767062 0.000000 2.849037 4.743969 5.735490 3.502720 2.168528 3.960035 1.109773 3.492110 2.175035 4.667953 3.870600 2.546704 5.017768 4.185740 0.000000 3.699943 4.517991 5.346736 2.884947 2.159526 3.439587 1.109357 2.850517 2.178091 4.276246 2.742396 2.482955 4.283660 4.115357 1.770032 0.000000 4.608665 5.167654 4.803040 2.821309 3.369130 2.179155 2.831607 1.106584 2.179364 4.215137 2.644060 4.197711 2.511694 3.096815 3.847817 2.701390 0.000000 4.552874 5.782029 4.995378 3.487055 3.973598 2.170110 3.492176 1.107562 2.175683 4.659802 3.813459 5.027696 2.515503 2.490924 4.327949 3.850517 1.766819 0.000000 2.851938 5.208029 5.203522 3.383846 2.851178 2.807151 2.172170 2.175562 1.109880 4.526036 4.084636 3.877147 3.816510 2.635484 2.470127 3.089017 3.093510 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2.932481 5.497216 5.205834 3.404634 2.871137 2.842618 2.174069 2.182632 1.106838 4.634812 4.039370 3.877458 3.853808 2.685382 2.495405 3.090230 3.096038 2.496944 0.000000 4.317118 6.198397 6.200283 3.980967 3.510146 3.517687 2.179669 2.192528 1.106298 5.458371 4.150418 4.363997 4.364620 3.860494 2.542966 2.486619 2.498191 2.540336 1.780602 0.000000 4.219194 0.995086 2.399042 3.282696 3.793297 4.511895 5.275733 5.803628 6.118450 1.971930 3.547445 3.417114 4.661476 4.681163 5.856513 5.477308 6.014350 6.671731 6.322600 7.133588 0.000000 1.5150226 0.9179035 0.7340077 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3741 NPrTT= 18387 LenC2= 3584 LenP2D= 12515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.98D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -882.986468061906 -882.982205438795 0.004262623111 -883.170001035197 -0.187795596402 -883.067131845154 0.102869190043 -883.229899308911 -0.162767463757 -883.240737399025 -0.010838090114 -883.240924517685 -0.000187118660 -883.240940479020 -0.000015961335 -883.240943392924 -0.000002913904 -883.240991063955 -0.000047671031 -883.240991220105 -0.000000156150 -883.240991215366 0.000000004739 -883.240991231059 -0.000000015693 -883.240991231594 -0.000000000536 -883.240991231623 -0.000000000029 -883.240991231617 0.000000000006 -883.240991231624 -0.000000000008 -883.240991232 17 8.803265130256e+02 -3.411558911700e+03 9.832630002568e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.48211892e-01 -1.19037430e-01 -9.08850656e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003745936 -0.016962222 0.035628636 0.007953579 -0.025889097 -0.013593134 0.027458380 0.054408665 0.033776782 -0.001754212 0.009143326 -0.002829837 0.002083891 -0.002724162 -0.034894809 0.002343643 0.009315547 0.003157481 -0.009410337 -0.006320739 -0.002987874 -0.005091979 0.006661324 0.003380613 -0.008658045 0.000376414 0.003612486 -0.018036771 -0.035584665 -0.028689418 0.000201794 -0.003086225 0.006816576 -0.004804018 0.007488878 0.006813438 0.000227382 -0.002047628 -0.000921603 -0.000376002 -0.001134299 -0.003309333 0.002825292 0.001140168 -0.000746957 0.002044262 0.001813420 -0.000654363 0.000376703 -0.000558771 -0.002752768 0.000268252 -0.000242579 0.000056870 0.001024101 0.000524068 -0.001618414 -0.000383512 -0.000562333 -0.001065121 -0.002038338 0.004240910 0.000820750 0.054408665 0.013654606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.252141904009 -883.253001998257 -0.000860094248 -883.253002329409 -0.000000331152 -883.253002825970 -0.000000496561 -883.253009563953 -0.000006737983 -883.253078550856 -0.000068986903 -883.253078697000 -0.000000146144 -883.253078685168 0.000000011832 -883.253078705309 -0.000000020141 -883.253078705834 -0.000000000525 -883.253078705904 -0.000000000070 -883.253078705942 -0.000000000038 -883.253078705948 -0.000000000005 -883.253078706 13 8.798667324211e+02 -3.379377335337e+03 9.674363333180e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -100.680166 -18.815308 -18.772814 -10.043021 -9.970463 -9.939059 -9.913103 -9.900150 -9.899968 -9.899038 -9.158944 -6.984164 -6.971448 -6.971166 -1.021620 -0.942139 -0.795838 -0.729972 -0.704837 -0.672264 -0.604914 -0.560114 -0.542749 -0.497919 -0.464267 -0.442319 -0.422660 -0.412009 -0.395567 -0.389489 -0.371145 -0.356512 -0.353775 -0.341347 -0.320393 -0.314504 -0.290470 -0.289685 -0.280441 -0.280276 -0.251000 -0.246468 -0.237537 -0.059102 -0.030374 0.033818 0.082777 0.092419 0.103791 0.107342 0.113052 0.131666 0.144667 0.151268 0.164270 0.169387 0.171454 0.185901 0.193607 0.205199 0.208386 0.214065 0.225476 0.231422 0.257820 0.274692 0.292062 0.296401 0.311606 0.325324 0.333876 0.352367 0.367675 0.385320 0.386429 0.407058 0.427348 0.435561 0.449055 0.463213 0.486124 0.490526 0.500120 0.533234 0.600379 0.612672 0.644888 0.666708 0.676642 0.721073 0.732727 0.751918 0.793875 0.808238 0.835111 0.848648 0.857180 0.915358 0.938939 0.951979 0.994495 0.997519 1.033169 1.065290 1.101297 1.109243 1.140056 1.161039 1.174904 1.191150 1.238025 1.328217 1.387824 1.427341 1.578651 1.693610 5.928878 5.945689 5.949358 8.711394 22.371927 22.501821 22.574059 22.594056 22.650068 22.661185 22.670930 41.452281 41.527352 217.587800 137.017078 29.116077 29.116924 15.957107 15.959146 15.956395 15.957388 15.957919 15.958036 15.958252 21.398223 20.480311 20.496748 20.497156 2.511690 2.858445 1.637716 2.269329 1.481013 1.851462 1.711216 1.472639 1.671343 1.339251 1.311536 1.333024 1.546748 1.812644 1.230883 1.392190 1.557619 1.268133 1.383376 2.052580 1.739366 1.202034 1.300964 1.502917 2.026050 1.641829 2.307701 2.268233 2.424677 2.310579 2.399984 1.566423 1.279789 1.022218 1.077516 1.284752 1.243508 1.525641 1.714657 1.706751 1.465365 1.369984 1.467223 1.160089 1.561809 1.359248 1.395290 1.327296 1.406855 1.523713 1.638957 1.372934 1.319548 1.733578 1.573815 1.438945 1.912447 1.379207 1.607879 1.688844 1.765859 2.023539 2.085024 2.122460 2.428249 2.484317 3.019433 2.475742 2.436843 2.234179 2.704895 2.879939 2.102065 2.437390 2.492367 2.520651 2.307340 2.725685 2.778381 2.846357 2.922061 2.943372 2.871126 2.998812 3.062413 3.100469 3.083394 3.042351 3.192688 3.012547 2.657470 2.639833 2.794790 2.670853 2.849589 2.703815 2.937452 2.755282 2.916829 2.948681 4.861274 5.189350 16.535081 16.529824 16.545723 34.774569 57.410275 57.411793 57.410498 57.410401 57.370807 57.385178 57.382255 105.854078 105.842297 561.761551 8.798667324211D+02 PT693.600S Thu Jan 4 11:36:51 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C H H H H H H H H H H H -0.032329 -0.421020 -0.187885 -0.159946 -0.432857 -0.427565 -0.398922 -0.398482 -0.394140 0.151868 0.259679 0.323294 0.232524 0.229720 0.235026 0.206063 0.194736 0.210681 0.220542 0.207750 0.381263 0.00000 -9.93906 -9.91310 -9.90015 -9.89997 -9.89904 -9.15894 -6.98416 -6.97145 -6.97117 -1.02162 -0.94214 -0.79584 -0.72997 -0.70484 -0.67226 -0.60491 -0.56011 -0.54275 -0.49792 -0.46427 -0.44232 -0.42266 -0.41201 -0.39557 -0.38949 -0.37115 -0.35651 -0.35377 -0.34135 -0.32039 -0.31450 -0.29047 -0.28969 -0.28044 -0.28028 -0.25100 -0.24647 -0.23754 -0.05910 -0.03037 0.03382 0.08278 0.09242 0.10379 0.10734 0.11305 0.13167 0.14467 0.15127 0.16427 0.16939 0.17145 0.18590 0.19361 0.20520 0.20839 0.21406 0.22548 0.23142 0.25782 0.27469 0.29206 0.29640 0.31161 0.32532 0.33388 0.35237 0.36768 0.38532 0.38643 0.40706 0.42735 0.43556 0.44906 0.46321 0.48612 0.49053 0.50012 0.53323 0.60038 0.61267 0.64489 0.66671 0.67664 0.72107 0.73273 0.75192 0.79387 0.80824 0.83511 0.84865 0.85718 0.91536 0.93894 0.95198 0.99450 0.99752 1.03317 1.06529 1.10130 1.10924 1.14006 1.16104 1.17490 1.19115 1.23803 1.32822 1.38782 1.42734 1.57865 1.69361 5.92888 5.94569 5.94936 8.71139 22.37193 22.50182 22.57406 22.59406 22.65007 22.66119 22.67093 41.45228 41.52735 217.58780 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 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 -100.68017 -18.81531 -18.77281 -10.04302 -9.97046 -9.93906 -9.91310 -9.90015 -9.89997 -9.89904 -9.15894 -6.98416 -6.97145 -6.97117 -1.02162 -0.94214 -0.79584 -0.72997 -0.70484 -0.67226 -0.60491 -0.56011 -0.54275 -0.49792 -0.46427 -0.44232 -0.42266 -0.41201 -0.39557 -0.38949 -0.37115 -0.35651 -0.35377 -0.34135 -0.32039 -0.31450 -0.29047 -0.28969 -0.28044 -0.28028 -0.25100 -0.24647 -0.23754 -0.05910 -0.03037 0.03382 0.08278 0.09242 0.10379 0.10734 0.11305 0.13167 0.14467 0.15127 0.16427 0.16939 0.17145 0.18590 0.19361 0.20520 0.20839 0.21406 0.22548 0.23142 0.25782 0.27469 0.29206 0.29640 0.31161 0.32532 0.33388 0.35237 0.36768 0.38532 0.38643 0.40706 0.42735 0.43556 0.44906 0.46321 0.48612 0.49053 0.50012 0.53323 0.60038 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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 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22404 0.97409 1.01207 1.07849 0.93705 1.80211 1.80023 1.78511 0.22782 0.22807 0.22932 0.90973 0.88473 0.69200 0.98250 0.95355 0.63039 1.13236 0.85938 0.95280 0.89184 1.04641 1.17922 1.22050 0.25995 0.41531 0.46784 1.13255 0.85914 0.97940 0.84985 1.23971 1.09386 1.03983 0.36729 0.33683 0.31077 1.17429 0.81404 0.72694 0.56973 0.84521 0.87745 0.91740 0.02526 -0.00213 0.16738 1.17458 0.81392 0.72882 0.76723 0.92249 0.89346 0.69636 0.11285 0.16084 0.11715 1.17427 0.81425 0.72147 0.63633 0.86530 0.88794 0.91311 0.07072 0.15899 0.18382 1.17429 0.81422 0.72387 0.62386 0.84449 0.91748 0.89979 0.05065 0.16320 0.17777 1.17429 0.81426 0.72203 0.62867 0.86227 0.88247 0.91085 0.08329 0.12578 0.19632 1.17429 0.81429 0.72261 0.62352 0.89718 0.84891 0.91304 0.15200 0.04970 0.18849 1.17470 0.81386 0.80956 0.24307 0.90753 0.75400 0.75158 0.14013 0.11590 0.13401 0.50551 0.24876 0.51192 0.17382 0.51306 0.26275 0.50928 0.25374 0.51149 0.24882 0.50940 0.28968 0.51353 0.29542 0.51422 0.27307 0.51099 0.26549 0.51474 0.28047 0.47194 0.14429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O C C C C C C C H H H H H H H H H H H -0.095107 -0.425614 -0.209229 -0.115569 -0.387695 -0.426184 -0.389628 -0.400234 -0.384019 0.155679 0.245733 0.314257 0.224186 0.236973 0.239691 0.200923 0.191053 0.212705 0.223517 0.204791 0.383771 0.00000 -5.47619648e-01 2.01181974e-02 -1.17183573e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3919 0.0511 -2.9785 3.2881 -61.9047 -69.8076 -68.9375 -4.6647 -2.5164 0.8259 4.9785 -2.9243 -2.0542 -4.6647 -2.5164 0.8259 40.5982 34.2327 -26.2202 0.4663 -9.3249 -20.1691 0.7893 13.1900 -14.6143 -6.6268 -1046.9309 -645.0077 -335.6773 -61.1283 -37.2021 3.3741 54.6926 8.6425 41.0195 -310.6771 -266.8451 -167.7030 8.6045 -3.3364 0.2253 0 -883.2530787 5.727E-9 1.321E-4 3.7014116,-2.1741508,-1.5272608,-3.4680997,-1.8708693,0.6140156 C01 [X(C7H11Cl1O2)] -0.5476196 0.0201182 -1.1718357 @ -0.000062036 0.000159957 -0.000282134 0.000001352 -0.000265695 -0.000291217 -0.000080235 0.000047889 -0.000022590 -0.000286119 0.000211435 -0.000170782 0.000239062 -0.000319461 0.000481508 0.000028635 -0.000006883 0.000065343 -0.000144750 0.000092699 -0.000102849 -0.000018235 -0.000033474 0.000051507 -0.000028840 0.000002019 0.000023546 0.000141067 0.000244627 0.000315162 0.000007023 -0.000109847 0.000014339 0.000014081 0.000063247 -0.000060556 -0.000013700 0.000011043 -0.000041729 -0.000003982 -0.000031100 0.000009863 0.000071735 -0.000030041 0.000031130 0.000057275 -0.000005946 -0.000011986 -0.000010211 -0.000032345 -0.000051022 0.000018149 -0.000008187 -0.000004059 0.000023676 -0.000006536 0.000028984 0.000016326 -0.000053773 -0.000014793 0.000029725 0.000070372 0.000032338 151.5267 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:21ClOO1CCCCCCC3HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000230412 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H11ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:21ClOO1CCCCCCC3HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2225.inp" -scrdir="/scratch/" chk=000230412-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 000230412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000542 0.000147 0.019573 0.006305 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.112922e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.8212060947 130 296 130 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:21ClOO1CCCCCCC3HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610185 0.000000 3.824133 2.321045 0.000000 2.833823 2.414144 2.483548 0.000000 1.925704 2.875047 3.612851 1.545966 0.000000 3.336805 3.785550 2.890807 1.544904 2.572946 0.000000 2.822562 4.319662 4.916129 2.557827 1.534139 2.993262 0.000000 3.951069 4.957556 4.421050 2.543595 2.988374 1.546698 2.555276 0.000000 3.338305 5.211987 5.135555 2.983817 2.565773 2.558024 1.546121 1.547208 0.000000 3.194231 1.404533 1.247414 1.524415 2.548862 2.547033 3.914887 3.909299 4.414776 0.000000 3.793360 2.640211 3.122079 1.114223 2.120838 2.175902 2.782439 2.784086 3.341848 2.119787 0.000000 2.410257 2.516751 3.949067 2.197855 1.099845 3.529528 2.207940 3.998744 3.535962 2.766189 2.470125 0.000000 4.308662 4.063696 2.772051 2.176932 3.518055 1.104669 3.996060 2.198476 3.521302 2.756971 2.507098 4.354220 0.000000 2.918232 4.077782 2.852454 2.169640 2.865761 1.105394 3.402784 2.190380 2.846883 2.786139 3.084790 3.857355 1.773094 0.000000 2.926748 4.938912 5.725512 3.506093 2.168792 3.989347 1.104530 3.519573 2.199403 4.711045 3.785487 2.535404 5.036094 4.218295 0.000000 3.796733 4.484030 5.314222 2.842032 2.140418 3.417054 1.111902 2.845343 2.183641 4.227496 2.608079 2.492907 4.243294 4.093050 1.781295 0.000000 4.738835 5.133100 4.836718 2.830582 3.392068 2.185573 2.847434 1.110495 2.184574 4.223796 2.612806 4.232624 2.510935 3.102449 3.862589 2.687447 0.000000 4.655404 5.888678 5.008421 3.500428 3.996916 2.181825 3.512411 1.106252 2.187662 4.719828 3.797987 5.046520 2.537395 2.506339 4.359803 3.853181 1.777757 0.000000 2.932480 5.497216 5.205834 3.404634 2.871137 2.842617 2.174069 2.182632 1.106838 4.634812 4.039369 3.877458 3.853807 2.685381 2.495404 3.090230 3.096039 2.496944 0.000000 4.317118 6.198397 6.200283 3.980966 3.510145 3.517687 2.179669 2.192528 1.106297 5.458371 4.150417 4.363997 4.364619 3.860493 2.542965 2.486620 2.498191 2.540336 1.780602 0.000000 4.219194 0.995086 2.399042 3.282696 3.793297 4.511895 5.275733 5.803628 6.118451 1.971930 3.547445 3.417113 4.661476 4.681163 5.856513 5.477308 6.014350 6.671731 6.322600 7.133588 0.000000 C7H11ClO2 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 0 151.5267 AuxInfo=1/0/N:8,9,6,7,4,5,10,1,2,3/CRV:7.3,10.1/rA:21ClOO1CCCCCCC3HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5150227 0.9179035 0.7340077 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= 3741 NPrTT= 18387 LenC2= 3584 LenP2D= 12515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.98D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -883.002077297971 -882.960329294000 0.041748003971 -883.151801107482 -0.191471813482 -883.017126122287 0.134674985195 -883.229344591541 -0.212218469255 -883.252533253561 -0.023188662019 -883.253011657155 -0.000478403595 -883.253110944371 -0.000099287216 -883.253118348001 -0.000007403630 -883.253029566318 0.000088781683 -883.253029696402 -0.000000130085 -883.253029589664 0.000000106738 -883.253029716426 -0.000000126762 -883.253029718802 -0.000000002376 -883.253029718914 -0.000000000112 -883.253029718919 -0.000000000005 -883.253029719 16 8.798669585430e+02 -3.379377601780e+03 9.674364074231e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387104. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 1.05D+02 3.93D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 1.54D+01 8.00D-01. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 5.28D-02 5.12D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 1.99D-05 4.74D-04. 38 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 1.82D-09 4.32D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 8.51D-14 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 293 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.485 2.409 82.061 -3.133 0.496 81.029 131.706 1.791 135.876 -11.457 -0.716 162.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT637.100S Thu Jan 4 11:39:46 2018 -100.68016 -18.81531 -18.77282 -10.04302 -9.97045 -9.93906 -9.91310 -9.90014 -9.89996 -9.89904 -9.15894 -6.98416 -6.97144 -6.97116 -1.02162 -0.94214 -0.79583 -0.72997 -0.70484 -0.67226 -0.60491 -0.56011 -0.54275 -0.49792 -0.46427 -0.44232 -0.42266 -0.41201 -0.39556 -0.38949 -0.37115 -0.35651 -0.35378 -0.34135 -0.32039 -0.31451 -0.29047 -0.28969 -0.28044 -0.28028 -0.25099 -0.24647 -0.23754 -0.05910 -0.03037 0.03382 0.08278 0.09242 0.10379 0.10734 0.11305 0.13167 0.14467 0.15127 0.16427 0.16939 0.17145 0.18590 0.19361 0.20520 0.20839 0.21407 0.22548 0.23142 0.25783 0.27468 0.29207 0.29640 0.31160 0.32534 0.33388 0.35236 0.36768 0.38533 0.38646 0.40707 0.42735 0.43557 0.44905 0.46322 0.48613 0.49053 0.50012 0.53324 0.60038 0.61268 0.64490 0.66672 0.67669 0.72110 0.73272 0.75192 0.79387 0.80823 0.83511 0.84866 0.85719 0.91536 0.93894 0.95198 0.99451 0.99752 1.03317 1.06529 1.10130 1.10925 1.14006 1.16104 1.17490 1.19115 1.23802 1.32822 1.38783 1.42734 1.57864 1.69361 5.92886 5.94572 5.94939 8.71139 22.37193 22.50182 22.57406 22.59406 22.65007 22.66119 22.67093 41.45228 41.52735 217.58781 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 Cl O O C C C C C C C H H H H H H H H H H H -0.095179 -0.425625 -0.209216 -0.115740 -0.387582 -0.425826 -0.389474 -0.400244 -0.384203 0.155725 0.245753 0.314254 0.224119 0.236863 0.239663 0.200848 0.191023 0.212688 0.223556 0.204827 0.383770 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.095179 -0.041855 -0.209216 0.130013 -0.073328 0.035156 0.051037 0.003467 0.044180 0.155725 0.00000 -5.32271164e-01 -3.22900474e-01 1.13402555e+00 9.34853296e+01 2.40911140e+00 8.20606286e+01 -3.13332287e+00 4.96115494e-01 8.10290438e+01 -23.3716 -17.0873 -10.8387 -0.0019 -0.0014 0.0017 53.2288 85.9274 134.4714 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 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