Gaussian 09 GINC-KIMIK2068 CBGUSER 000219529 EM64L-G09RevD.01 27-Nov-2017 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 159.5487 0 1 AuxInfo=1/0/N:9,10,11,7,8,6,5,4,3,1,2/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:28ClO1CCC3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4346.inp" -scrdir="/scratch/" chk=000219529.chk nprocshared=4 mem=3GB #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 000219529 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 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 1 2 3 3 3 3 4 4 4 4 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 5 5 6 7 8 5 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.7909 1.2119 1.5556 1.5361 1.5371 1.5343 1.5545 1.5306 1.5376 1.5399 1.1072 1.1059 1.0925 1.0999 1.0983 1.096 1.0976 1.1004 1.0981 1.0972 1.0996 1.0998 1.0967 1.0937 1.095 1.0939 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 5 6 6 7 5 5 5 9 9 10 2 2 3 1 1 1 3 3 12 3 3 3 14 14 15 3 3 3 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 9 10 11 10 11 11 3 4 4 3 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 110.9856 108.121 109.2531 108.8403 110.2256 109.3728 115.8036 106.2284 105.4721 109.2648 109.3991 110.5657 118.3348 117.8475 123.7614 109.4635 107.1183 107.6726 112.8607 111.3809 108.1276 112.1913 111.1646 111.2052 108.2021 108.1067 105.6917 111.3575 110.9639 112.4134 106.8415 107.6533 107.3449 111.8664 110.564 112.0072 106.7845 108.3141 107.0457 111.0428 111.5829 111.5902 107.0256 107.5649 107.8143 111.1715 112.027 111.0031 107.6603 107.1058 107.6509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 4 2 4 2 4 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 121.4077 -61.3836 2.1033 179.312 -116.844 60.3647 -46.028 73.1677 -164.9838 72.8443 -167.96 -46.1115 -167.206 -48.0103 73.8382 -177.0252 61.6633 -55.8077 62.3231 -58.9884 -176.4594 -58.1539 -179.4654 63.0636 178.1761 59.297 -60.9261 -59.6179 -178.4971 61.2799 60.0095 -58.8696 -179.0927 -175.3756 7.403 -53.8814 128.8972 63.5175 -113.7038 61.5823 -179.5432 -60.2474 -58.2734 60.6011 179.8969 -179.4441 -60.5696 58.7262 53.4118 -65.9001 173.4114 179.0011 59.6892 -60.9992 -60.5393 -179.8512 59.4603 -173.902 65.5912 -54.7865 60.9064 -59.6004 -179.9781 -59.4728 -179.9797 59.6426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 5460 NPrTT= 26387 LenC2= 5289 LenP2D= 18068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.68D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00240 0.00267 0.00296 0.00306 0.00530 0.00640 0.01922 0.03219 0.04018 0.04675 0.05064 0.05095 0.05235 0.05360 0.05391 0.05461 0.05530 0.05552 0.05594 0.05631 0.05662 0.05694 0.05746 0.05927 0.06455 0.07102 0.13049 0.13987 0.15196 0.15698 0.15844 0.15898 0.15945 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16020 0.16075 0.16164 0.16187 0.16259 0.16514 0.16908 0.20169 0.22624 0.25584 0.26358 0.27452 0.28621 0.28703 0.28981 0.29309 0.29574 0.31629 0.32645 0.33087 0.33577 0.33665 0.33709 0.33753 0.33861 0.33951 0.33974 0.34043 0.34114 0.34172 0.34271 0.34351 0.34404 0.34476 0.34791 0.46523 0.89000 RFO step: Lambda=-3.43518480D-08. 1 2 0.00056791 0.00000025 0.00000024 0.00000009 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 R26 R27 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D63 D64 D65 D66 3.59046 2.38311 2.96615 2.91218 2.92961 2.95852 2.96310 2.92596 2.94653 2.95655 2.07163 2.08095 2.09079 2.08427 2.08106 2.09025 2.08658 2.08480 2.08606 2.09038 2.08762 2.08276 2.08790 2.08961 2.08968 2.09031 2.08474 1.99609 1.90161 1.88811 1.90436 1.87406 1.89740 2.06509 1.86557 1.84091 1.88795 1.90248 1.89631 2.05024 2.03358 2.19571 1.95452 1.83032 1.82528 1.99193 1.92764 1.92494 1.91374 1.93592 1.93477 1.89976 1.90291 1.87586 1.91650 1.91519 1.96952 1.88090 1.88727 1.89213 1.95047 1.88757 1.97804 1.86885 1.90914 1.86443 1.92824 1.93392 1.91264 1.89341 1.90242 1.89253 1.90879 1.95291 1.92568 1.88383 1.89718 1.89420 2.32175 -0.91509 0.18573 -3.05110 -1.87417 1.17218 -0.86187 1.21425 -2.88855 1.27265 -2.93442 -0.75403 -2.95700 -0.88088 1.29950 -3.06001 1.12446 -0.95811 1.03279 -1.06592 3.13470 -1.00597 -3.10468 1.09593 3.10403 1.03966 -1.07239 -1.01663 -3.08099 1.09014 1.04144 -1.02293 -3.13498 -3.00265 0.23338 -0.86869 2.36734 1.14754 -1.89962 1.12944 -3.10097 -1.03735 -0.99318 1.05959 3.12322 -3.05217 -0.99939 1.06423 0.90860 -1.19037 3.00506 -3.13315 1.05106 -1.03670 -1.07022 3.11399 1.02624 -3.03688 1.15993 -0.95092 1.01185 -1.07452 3.09782 -1.04187 -3.12824 1.04410 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00004 -0.00003 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00010 0.00002 0.00001 -0.00001 0.00008 0.00000 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00003 0.00003 -0.00004 -0.00004 0.00004 -0.00004 0.00002 0.00004 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00001 -0.00007 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00006 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00032 -0.00012 -0.00026 -0.00006 -0.00027 -0.00008 0.00000 0.00004 0.00005 -0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00020 0.00018 0.00022 0.00032 0.00029 0.00033 0.00023 0.00020 0.00024 0.00015 0.00016 0.00018 0.00008 0.00010 0.00012 0.00011 0.00013 0.00015 0.00002 -0.00018 0.00004 -0.00015 0.00006 -0.00013 0.00021 0.00022 0.00028 0.00018 0.00019 0.00025 0.00015 0.00016 0.00022 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00006 0.00002 0.00004 0.00002 -0.00002 0.00001 0.00018 -0.00003 0.00006 0.00005 0.00001 -0.00003 0.00013 0.00002 0.00005 0.00006 -0.00005 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00005 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00007 0.00002 0.00007 0.00011 -0.00002 0.00009 -0.00003 -0.00001 -0.00004 0.00001 -0.00004 0.00016 -0.00013 0.00006 -0.00009 -0.00005 -0.00004 0.00005 0.00007 0.00008 -0.00007 -0.00004 -0.00003 0.00001 0.00005 0.00008 0.00021 -0.00008 -0.00006 -0.00007 -0.00008 -0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00006 0.00005 0.00003 -0.00001 -0.00001 -0.00005 0.00004 0.00007 -0.00007 -0.00001 0.00001 -0.00025 -0.00042 -0.00019 -0.00036 -0.00025 -0.00042 0.00033 0.00022 0.00032 0.00022 0.00011 0.00021 0.00040 0.00030 0.00039 0.00061 0.00064 0.00065 0.00072 0.00075 0.00076 0.00056 0.00059 0.00059 0.00098 0.00088 0.00089 0.00090 0.00080 0.00081 0.00103 0.00093 0.00094 0.00026 0.00044 0.00032 0.00049 0.00035 0.00053 0.00022 0.00020 0.00018 0.00012 0.00010 0.00008 0.00014 0.00012 0.00010 0.00038 0.00038 0.00039 0.00041 0.00042 0.00043 0.00036 0.00037 0.00038 0.00003 0.00011 0.00002 0.00009 0.00018 0.00008 0.00012 0.00020 0.00011 0.00017 -0.00008 0.00011 0.00002 -0.00002 -0.00008 0.00013 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00016 -0.00004 -0.00005 0.00001 0.00015 0.00011 -0.00006 0.00012 -0.00005 0.00002 -0.00003 0.00002 -0.00001 0.00019 -0.00018 0.00002 -0.00005 -0.00008 -0.00002 0.00009 0.00004 0.00008 -0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00009 0.00014 -0.00005 -0.00004 -0.00007 -0.00007 -0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00007 0.00001 -0.00004 0.00000 -0.00002 0.00004 0.00005 -0.00005 -0.00002 0.00001 -0.00057 -0.00055 -0.00044 -0.00042 -0.00052 -0.00050 0.00033 0.00026 0.00036 0.00017 0.00010 0.00020 0.00039 0.00032 0.00043 0.00081 0.00081 0.00086 0.00103 0.00104 0.00108 0.00079 0.00079 0.00084 0.00113 0.00104 0.00107 0.00099 0.00090 0.00093 0.00114 0.00106 0.00108 0.00028 0.00027 0.00036 0.00034 0.00041 0.00039 0.00043 0.00042 0.00046 0.00030 0.00029 0.00033 0.00029 0.00028 0.00032 0.00038 0.00040 0.00038 0.00040 0.00041 0.00040 0.00038 0.00039 0.00038 0.00001 0.00006 0.00000 0.00015 0.00019 0.00013 0.00014 0.00018 0.00012 3.59062 2.38302 2.96626 2.91220 2.92959 2.95844 2.96323 2.92596 2.94656 2.95656 2.07160 2.08093 2.09080 2.08427 2.08104 2.09026 2.08658 2.08479 2.08606 2.09039 2.08761 2.08273 2.08787 2.08963 2.08968 2.09032 2.08474 1.99593 1.90157 1.88806 1.90438 1.87420 1.89751 2.06503 1.86569 1.84085 1.88797 1.90245 1.89633 2.05024 2.03377 2.19554 1.95454 1.83027 1.82520 1.99191 1.92773 1.92498 1.91382 1.93587 1.93474 1.89974 1.90292 1.87587 1.91659 1.91533 1.96947 1.88086 1.88720 1.89206 1.95044 1.88761 1.97805 1.86884 1.90912 1.86444 1.92825 1.93386 1.91271 1.89343 1.90238 1.89253 1.90877 1.95295 1.92572 1.88379 1.89716 1.89421 2.32118 -0.91564 0.18529 -3.05152 -1.87469 1.17168 -0.86154 1.21451 -2.88819 1.27282 -2.93432 -0.75383 -2.95661 -0.88056 1.29993 -3.05920 1.12527 -0.95725 1.03383 -1.06489 3.13578 -1.00518 -3.10389 1.09677 3.10515 1.04071 -1.07132 -1.01564 -3.08009 1.09107 1.04258 -1.02187 -3.13390 -3.00237 0.23364 -0.86833 2.36768 1.14795 -1.89922 1.12987 -3.10055 -1.03688 -0.99288 1.05989 3.12355 -3.05188 -0.99912 1.06455 0.90899 -1.18997 3.00544 -3.13275 1.05147 -1.03630 -1.06984 3.11438 1.02661 -3.03687 1.15999 -0.95092 1.01200 -1.07433 3.09795 -1.04173 -3.12806 1.04422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.002467 0.000568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.723920e-08 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 R26 R27 1 2 3 3 3 3 4 4 4 4 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 5 5 6 7 8 5 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.9 1.2611 1.5696 1.5411 1.5503 1.5656 1.568 1.5483 1.5592 1.5645 1.0963 1.1012 1.1064 1.1029 1.1012 1.1061 1.1042 1.1032 1.1039 1.1062 1.1047 1.1021 1.1049 1.1058 1.1058 1.1061 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 5 6 6 7 5 5 5 9 9 10 2 2 3 1 1 1 3 3 12 3 3 3 14 14 15 3 3 3 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 6 7 8 7 8 8 9 10 11 10 11 11 3 4 4 3 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 114.3676 108.9543 108.181 109.1121 107.3755 108.7131 118.3211 106.8892 105.4763 108.1717 109.0041 108.6504 117.4703 116.5155 125.8051 111.9856 104.8696 104.5808 114.1294 110.4458 110.291 109.6494 110.9201 110.8543 108.8483 109.0285 107.4791 109.8074 109.7325 112.8453 107.7677 108.1324 108.4112 111.7536 108.1498 113.3331 107.0771 109.3855 106.8239 110.4801 110.8052 109.5862 108.4845 109.0007 108.4337 109.3658 111.8934 110.3333 107.9356 108.7004 108.5297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 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 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 4 2 4 2 4 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 133.0262 -52.4309 10.6417 -174.8154 -107.3821 67.1608 -49.3813 69.5716 -165.5015 72.9173 -168.1299 -43.203 -169.4237 -50.4708 74.4561 -175.3256 64.4268 -54.8955 59.1747 -61.0728 179.6049 -57.6377 -177.8853 62.7924 177.8478 59.5684 -61.4433 -58.2485 -176.5279 62.4604 59.6699 -58.6095 -179.6211 -172.0393 13.3716 -49.7722 135.6387 65.7492 -108.84 64.712 -177.6724 -59.4356 -56.9053 60.7103 178.9471 -174.8766 -57.261 60.9758 52.0592 -68.2033 172.1773 -179.5164 60.2212 -59.3983 -61.3191 178.4185 58.799 -174.0007 66.4589 -54.4836 57.9748 -61.5656 177.4919 -59.6945 -179.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 159.5487 AuxInfo=1/0/N:9,10,11,7,8,6,5,4,3,1,2/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:28ClO1CCC3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.483770 0.000000 2.720315 2.382845 0.000000 3.618818 2.375963 2.742971 0.000000 2.964938 1.211902 1.555553 1.554502 0.000000 1.790862 3.460711 1.536114 3.281784 2.547728 0.000000 3.229712 2.638828 1.537092 3.996934 2.503943 2.499455 0.000000 4.093622 3.403414 1.534259 3.236457 2.519451 2.518566 2.506225 0.000000 3.800580 3.709081 3.091209 1.530609 2.613548 3.115744 4.595436 3.208941 0.000000 3.618729 2.822582 3.790104 1.537627 2.473210 4.005690 4.833280 4.632117 2.502012 0.000000 5.084392 2.887975 3.664097 1.539878 2.462692 4.569111 4.748804 3.697754 2.505931 2.529629 0.000000 2.366522 4.043166 2.215195 3.143937 2.942695 1.107220 3.482074 2.716924 2.475181 3.913135 4.442088 0.000000 2.373300 4.306661 2.195716 4.359370 3.505804 1.105860 2.651794 2.899497 4.103233 5.103000 5.573607 1.791866 0.000000 3.730293 3.727395 2.196517 4.889194 3.481093 2.784335 1.092486 2.760098 5.253745 5.795281 5.649150 3.750067 2.486422 0.000000 2.809657 2.625212 2.189351 4.261406 2.764971 2.745052 1.099905 3.476358 4.992072 4.757043 5.166313 3.815456 2.923135 1.775957 0.000000 4.157104 2.516762 2.188612 4.215037 2.716643 3.469895 1.098252 2.787510 5.029456 5.107433 4.628194 4.356462 3.706271 1.773545 1.751961 0.000000 4.492851 4.318762 2.186312 4.268430 3.489929 2.775768 2.763060 1.096001 4.050340 5.614870 4.781749 3.004319 2.725913 2.565454 3.776766 3.154995 0.000000 4.890309 3.359356 2.182621 3.522203 2.761026 3.481951 2.748586 1.097647 3.796815 4.957948 3.552267 3.758686 3.874436 3.084055 3.768608 2.577131 1.761573 0.000000 4.370809 3.861763 2.202760 2.944865 2.797211 2.806749 3.486681 1.100362 2.501657 4.407845 3.353886 2.554496 3.336311 3.790247 4.353572 3.799383 1.772983 1.770812 0.000000 3.099030 4.025055 3.094375 2.191054 2.912826 2.582285 4.559194 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1.37277 1.39431 1.74235 5.91514 5.92905 5.95453 8.74750 22.43494 22.55249 22.59578 22.60674 22.64548 22.65637 22.66497 22.68943 22.70555 41.57335 217.63691 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 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 -100.69375 -18.75309 -9.98204 -9.95371 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-0.00359 0.00215 0.00221 0.00960 -0.00657 0.00103 -0.01602 0.01254 -0.01875 0.03650 0.01543 0.00573 -0.02829 0.02603 0.02751 0.05711 0.03703 0.01134 0.01825 -0.02943 0.00649 0.08705 -0.06928 -0.03838 -0.02385 -0.06744 -0.05125 0.07899 0.00458 0.00780 -0.02102 -0.08892 -0.02798 -0.45477 0.04902 -0.09691 -0.30989 0.15421 -0.27088 -0.41624 -0.00914 -0.41832 0.04840 0.35167 -0.64223 -0.45428 0.22658 -0.63271 -0.16924 -1.09184 0.11245 -0.96507 0.00117 0.29931 -0.18715 0.22961 0.76509 0.23951 0.20394 -0.78490 0.78901 0.35844 -0.34291 -0.19623 0.30451 -0.51998 -0.23248 -0.17159 -0.75960 0.50623 -0.60821 0.10759 -0.65801 0.58729 -0.03770 -0.54097 -0.10284 0.30930 -0.15145 -0.16666 0.00091 0.16975 0.67450 0.17073 -0.32635 0.10658 -0.43804 0.11227 0.09400 0.11266 0.38244 0.00406 -0.12726 -0.72062 -0.22922 -0.42607 -1.17729 0.28219 0.30689 -0.39680 -0.13584 0.83642 0.64118 -0.60309 -0.68458 -0.17205 -0.24875 -1.53500 -1.25731 0.63555 1.08606 -0.17338 0.28577 0.15754 -0.38819 0.13838 -0.06723 -0.53833 0.21779 0.23513 0.01861 0.02022 -0.03555 -0.01968 -0.03992 -0.00255 0.07523 -0.01304 -0.01894 -0.11924 0.03966 -0.01885 -0.08482 0.01705 -0.00431 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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0.97390 1.01149 1.08248 0.92254 1.80236 1.79454 1.79178 0.22730 0.22800 0.22810 0.91848 0.81862 0.78523 0.94489 0.79586 0.71319 1.13244 0.85919 0.97342 0.84585 1.33845 0.98534 1.08373 0.40470 0.32797 0.20162 1.17435 0.81389 0.72714 0.49384 0.86409 0.84687 0.87984 0.02157 -0.05536 0.00396 1.17435 0.81395 0.72845 0.49236 0.85433 0.86612 0.86776 0.04508 -0.01338 -0.02326 1.17467 0.81366 0.79088 0.41512 0.92033 0.67740 0.84857 -0.00408 0.14968 0.04547 1.17437 0.81401 0.72487 0.82920 0.96806 0.82668 0.83377 0.31803 0.10132 0.12893 1.17422 0.81424 0.72375 0.70245 0.88606 0.92746 0.90831 0.18029 0.23280 0.16449 1.17421 0.81422 0.72282 0.71753 0.93312 0.90443 0.88778 0.23129 0.19588 0.16669 1.17421 0.81419 0.72297 0.71691 0.92966 0.91487 0.87975 0.23705 0.20058 0.15398 1.17422 0.81423 0.72510 0.70316 0.91396 0.89671 0.91073 0.22708 0.18028 0.19468 1.17423 0.81422 0.72550 0.70553 0.89596 0.88365 0.93974 0.20293 0.15709 0.24371 0.51188 0.20792 0.50960 0.21084 0.51596 0.27844 0.50855 0.24676 0.51072 0.25219 0.51312 0.25860 0.51193 0.25124 0.51694 0.26670 0.51791 0.25405 0.51346 0.26270 0.51914 0.27754 0.50973 0.23970 0.51222 0.25772 0.51542 0.26937 0.51431 0.26153 0.51698 0.26413 0.51046 0.23709 0.1147 0.6713 -3.5842 3.6483 -72.2291 -78.8609 -79.8368 2.4056 -1.3887 -0.9081 4.7465 -1.8853 -2.8612 2.4056 -1.3887 -0.9081 -11.7893 41.1585 -10.7840 -8.6133 12.3689 -6.6268 -1.6378 4.8041 -3.9696 2.3404 -1273.2194 -820.2984 -569.3569 42.8539 -42.8912 45.6722 42.5052 -33.4178 31.6745 -367.0309 -306.4348 -226.8338 21.1971 -14.1638 10.8180 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 0 0 0 159.5487 AuxInfo=1/0/N:9,10,11,7,8,6,5,4,3,1,2/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:28ClO1CCC3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.902311 0.000000 2.859571 2.424915 0.000000 3.766314 2.411337 2.793218 0.000000 3.205972 1.261085 1.569620 1.568005 0.000000 1.899987 3.624126 1.541060 3.341046 2.614302 0.000000 3.369104 2.688037 1.550281 4.052642 2.539262 2.518468 0.000000 4.231984 3.380455 1.565584 3.348801 2.539341 2.503381 2.532152 0.000000 3.730562 3.793300 3.236661 1.548349 2.675743 3.156916 4.729633 3.540913 0.000000 3.961452 2.828743 3.898919 1.559238 2.512062 4.256427 4.892398 4.782718 2.516833 0.000000 5.271468 2.940057 3.683130 1.564537 2.493119 4.563150 4.833839 3.691596 2.534331 2.537570 0.000000 2.425028 4.185849 2.226636 3.215067 2.999915 1.096261 3.499864 2.714065 2.536623 4.221827 4.396366 0.000000 2.424045 4.428747 2.184737 4.415068 3.547904 1.101190 2.632095 2.863311 4.184820 5.339658 5.554681 1.803243 0.000000 3.804412 3.779171 2.186554 4.933995 3.505452 2.746061 1.106396 2.740280 5.383179 5.874639 5.697469 3.710340 2.403297 0.000000 2.942289 2.766036 2.200214 4.301330 2.822520 2.779648 1.102948 3.506884 5.039227 4.806456 5.281143 3.840005 2.918443 1.796962 0.000000 4.327448 2.491444 2.198101 4.280319 2.742041 3.487620 1.101248 2.799731 5.202720 5.115840 4.746696 4.372538 3.679016 1.797598 1.777325 0.000000 4.564477 4.303091 2.201852 4.378123 3.509147 2.719952 2.763779 1.106112 4.376943 5.779760 4.782246 2.971722 2.639350 2.507936 3.773253 3.149709 0.000000 5.045564 3.255033 2.199441 3.644248 2.762211 3.471037 2.753061 1.104170 4.163387 5.047259 3.593610 3.764720 3.830994 3.059132 3.782627 2.564774 1.785519 0.000000 4.510247 3.854162 2.238150 3.081597 2.824277 2.799410 3.518768 1.103230 2.915022 4.615107 3.301297 2.560819 3.318163 3.771069 4.393071 3.818908 1.788895 1.790469 0.000000 2.969413 4.127747 3.338949 2.209727 3.007444 2.788444 4.743788 3.951827 1.103896 2.749383 3.513748 2.128707 3.780581 5.332406 4.876636 5.405381 4.634277 4.740094 3.476882 0.000000 4.651621 4.571067 4.316788 2.165195 3.586414 4.240509 5.797312 4.508454 1.106179 2.727008 2.717128 3.541191 5.253213 6.477955 6.083861 6.203594 5.357598 5.034810 3.758540 1.777469 0.000000 4.132703 4.194619 3.122689 2.229969 2.993656 3.051334 4.672129 2.962576 1.104720 3.512890 2.826306 2.281915 3.927297 5.153355 5.189600 5.144631 3.683492 3.657010 2.109975 1.802374 1.775224 0.000000 4.473967 2.469404 4.196690 2.201931 2.678457 4.821104 4.906334 5.132939 3.487387 1.102147 2.788065 4.985296 5.853629 5.971576 4.743106 4.933970 6.156632 5.199962 5.137356 3.775293 3.736475 4.384203 0.000000 3.223234 3.211068 3.945576 2.208117 2.821660 3.963267 4.854791 5.066812 2.765640 1.104871 3.512468 3.979155 4.999637 5.780284 4.578834 5.268254 5.948878 5.500998 4.974494 2.537356 3.097575 3.801256 1.790985 0.000000 4.824644 3.837221 4.835164 2.193153 3.481944 5.100017 5.936800 5.539158 2.740573 1.105772 2.754783 4.873985 6.198339 6.892592 5.898262 6.144887 6.550593 5.797345 5.187760 3.062449 2.483711 3.767406 1.797510 1.793353 0.000000 5.932808 3.923962 4.660468 2.194989 3.468201 5.349053 5.887542 4.633308 2.746453 2.760379 1.105810 5.014797 6.375132 6.740466 6.286970 5.844921 5.691527 4.597647 4.066985 3.748381 2.462059 3.131355 3.127302 3.772542 2.514855 0.000000 5.606931 3.377829 3.579366 2.227546 2.799289 4.529749 4.756601 3.124590 2.814612 3.520958 1.106147 4.312400 5.403578 5.470855 5.411403 4.632191 4.156155 2.928870 2.619696 3.855416 3.102870 2.656838 3.813876 4.392100 3.778015 1.788780 0.000000 5.691053 2.608517 4.009378 2.205518 2.671461 5.110546 4.864446 4.135597 3.500258 2.775183 1.103196 5.146401 6.067884 5.813253 5.245585 4.562353 5.234300 3.798845 3.993310 4.372837 3.723127 3.851768 2.570106 3.801796 3.098232 1.795027 1.793381 0.000000 1.1021871 0.7766031 0.6441276 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 26387 LenC2= 5271 LenP2D= 17911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.73D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -887.420082501023 -887.472411743756 -0.052329242733 -887.681507310974 -0.209095567218 -887.649033337011 0.032473973963 -887.749873158427 -0.100839821417 -887.751782187980 -0.001909029552 -887.751887140497 -0.000104952518 -887.751890733490 -0.000003592993 -887.752046892705 -0.000156159215 -887.752047154139 -0.000000261434 -887.752047179720 -0.000000025581 -887.752047213154 -0.000000033434 -887.752047220970 -0.000000007816 -887.752047221537 -0.000000000567 -887.752047221561 -0.000000000023 -887.752047221556 0.000000000005 -887.752047222 16 8.848660485644e+02 -3.686509705601e+03 1.114786933156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51370206e-02 2.64124851e-01 -1.41011480e+00 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 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000411415 -0.031218090 0.025163751 -0.007549186 0.023749881 0.066559531 0.005303501 0.001708126 -0.000007806 0.003553468 -0.001876214 -0.002444419 0.005312106 -0.018422258 -0.054583700 0.005701465 0.014733744 -0.031553408 -0.000712969 0.002266415 0.009889846 -0.002462029 0.005188372 -0.009187537 -0.000818961 -0.003512660 -0.006640186 -0.003681998 -0.002854941 0.009178640 -0.005829656 0.004858680 0.005561378 0.005775925 0.003285121 0.004851404 -0.001856204 0.001999703 0.001878996 0.006623149 -0.000153202 -0.006815621 0.000153909 -0.002138906 0.001198615 -0.001620970 0.003026664 -0.000242468 0.006720683 -0.000487325 -0.002074166 -0.000996917 0.004171681 0.002837095 0.004010127 0.003134926 -0.000549496 -0.002518107 -0.003659742 -0.000430216 -0.006100554 -0.000926513 -0.000063451 -0.003766528 -0.002705571 -0.002629145 0.000184394 0.002421410 0.001912207 0.003321678 -0.003683660 -0.001106194 -0.007038492 -0.000821644 -0.004932553 -0.005563700 -0.003785441 -0.003624384 0.003355242 0.005248203 -0.005464241 0.000912041 0.000453239 0.003317529 0.066559531 0.012150675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.767971675852 -887.767977275814 -0.000005599962 -887.767976718422 0.000000557391 -887.767977365079 -0.000000646656 -887.767977375409 -0.000000010330 -887.767977376185 -0.000000000776 -887.767977376240 -0.000000000055 -887.767977376260 -0.000000000020 -887.767977376 8 8.841644903319e+02 -3.646827110731e+03 1.095421528101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -100.689560 -18.755352 -9.989636 -9.960883 -9.941276 -9.928260 -9.908950 -9.892162 -9.889866 -9.883588 -9.879041 -9.168223 -6.993719 -6.980512 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1.105852 1.127357 1.131971 1.143956 1.160693 1.167960 1.179517 1.187954 1.227181 1.235762 1.257524 1.290501 1.319841 1.358903 1.393651 1.733302 5.917919 5.924643 5.938489 8.699981 22.423381 22.545111 22.582889 22.598634 22.626788 22.644546 22.652225 22.674905 22.694527 41.564497 217.577378 137.017106 29.116262 15.956509 15.957144 15.958942 15.959980 15.956338 15.956007 15.956411 15.956193 15.956261 21.398372 20.480111 20.497222 20.497493 2.610040 1.940390 1.561560 2.017562 1.391479 1.392249 1.421151 1.671312 1.558389 1.382219 1.273513 1.145072 1.332359 1.198179 0.986984 1.123546 1.581063 1.146013 1.267034 1.111527 1.122344 1.343666 1.451810 1.094953 1.254841 1.334262 1.448693 1.482660 1.415278 1.545301 2.300587 2.283120 2.272739 2.075019 2.436753 1.138476 1.097934 1.186914 1.194832 1.199229 1.220288 1.437024 1.086127 1.176780 1.114425 1.187643 1.028543 1.006871 1.025921 1.031166 0.998978 1.241774 1.225754 1.250134 1.203249 1.244770 1.237028 1.494845 1.622180 1.713334 1.661376 1.726126 1.270399 1.409357 1.216267 1.470621 1.435125 1.536224 1.509676 2.150567 1.689323 2.280739 1.221594 1.503826 1.550190 2.296895 2.347123 2.769492 2.342820 2.565362 1.998897 2.191418 2.330726 1.896356 2.446014 2.161123 1.847305 2.895520 2.271710 2.905875 2.897667 2.727581 2.476790 2.882121 2.993663 2.975894 3.022199 2.820429 3.134045 3.193439 3.044923 3.254136 2.775619 2.751504 2.774247 2.678206 2.774081 2.671928 2.662536 2.673020 2.759477 2.675496 2.671416 2.767584 2.770498 2.790905 2.690111 2.733022 2.841143 3.083414 2.968965 5.215573 16.527803 16.551658 16.526804 34.778022 57.413842 57.402480 57.398268 57.399490 57.388616 57.397946 57.399192 57.384601 57.390063 105.842478 561.760365 8.841644903319D+02 PT1668.600S 2017-11-28T00:06:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O C C C C C C C C C H H H H H H H H H H H H H H H H H -0.006617 -0.152716 0.229816 0.194244 0.168279 -0.719254 -0.714064 -0.747977 -0.744165 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0.59798 0.62850 0.67051 0.71061 0.72340 0.76103 0.76999 0.81552 0.85492 0.88616 0.91333 0.94645 0.96787 0.97669 0.98695 1.01404 1.02175 1.05326 1.06689 1.09418 1.10585 1.12736 1.13197 1.14396 1.16069 1.16796 1.17952 1.18795 1.22718 1.23576 1.25752 1.29050 1.31984 1.35890 1.39365 1.73330 5.91792 5.92464 5.93849 8.69998 22.42338 22.54511 22.58289 22.59863 22.62679 22.64455 22.65222 22.67491 22.69453 41.56450 217.57738 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 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 -100.68956 -18.75535 -9.98964 -9.96088 -9.94128 -9.92826 -9.90895 -9.89216 -9.88987 -9.88359 -9.87904 -9.16822 -6.99372 -6.98051 -6.98032 -0.95451 -0.78465 -0.74117 -0.72867 -0.62853 -0.62484 -0.61511 -0.61381 -0.57943 -0.51824 -0.45758 -0.43031 -0.41868 -0.41591 -0.40167 -0.38892 -0.38313 -0.37036 -0.35809 -0.35244 -0.34215 -0.34038 -0.33452 -0.32143 -0.31715 -0.31601 -0.30550 -0.29906 -0.28520 -0.28444 -0.25584 -0.25409 -0.19861 -0.06964 -0.03281 0.06210 0.08818 0.09409 0.10356 0.10564 0.11072 0.11395 0.12122 0.13075 0.13803 0.14259 0.15073 0.15252 0.16186 0.17393 0.17770 0.18342 0.19114 0.19848 0.20665 0.21055 0.21479 0.22874 0.24349 0.25300 0.25881 0.27198 0.27914 0.28838 0.29577 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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 26 H 1S 2S 27 H 1S 2S 28 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22404 0.97409 1.01196 1.08196 0.92917 1.80248 1.79004 1.79486 0.22780 0.22877 0.22836 0.91438 0.75627 0.81815 0.97772 0.74718 0.82042 1.13253 0.85913 0.97557 0.87146 1.33271 0.98661 1.04986 0.42130 0.34220 0.22823 1.17440 0.81390 0.72609 0.52492 0.85667 0.83877 0.86988 0.04922 -0.04562 0.00327 1.17442 0.81395 0.72628 0.52621 0.83911 0.85514 0.86240 0.06708 -0.00553 -0.00753 1.17478 0.81367 0.79387 0.43948 0.90686 0.67179 0.82026 -0.01641 0.14986 0.03344 1.17449 0.81398 0.72991 0.83521 0.96789 0.76644 0.84047 0.26918 0.09154 0.16989 1.17425 0.81427 0.72415 0.70706 0.87410 0.93217 0.90008 0.16834 0.24292 0.15285 1.17426 0.81425 0.72340 0.72206 0.92761 0.88699 0.88620 0.22508 0.18669 0.17669 1.17425 0.81424 0.72237 0.72101 0.92510 0.90877 0.87442 0.22333 0.20633 0.16056 1.17427 0.81424 0.72495 0.70847 0.89997 0.89977 0.90052 0.21126 0.19481 0.17939 1.17428 0.81424 0.72512 0.71133 0.88639 0.87632 0.93305 0.19709 0.15561 0.23791 0.51470 0.19872 0.51068 0.21594 0.51102 0.29443 0.50757 0.24934 0.50853 0.25016 0.50898 0.26547 0.50847 0.25066 0.51309 0.26723 0.51149 0.25115 0.50995 0.27103 0.51472 0.28707 0.50811 0.24074 0.50962 0.26391 0.51084 0.28432 0.51022 0.27341 0.51254 0.27287 0.50890 0.24067 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 26 27 28 Cl O C C C C C C C C C H H H H H H H H H H H H H H H H H -0.071458 -0.199595 0.188493 0.148467 0.212395 -0.658995 -0.690181 -0.723234 -0.730362 -0.707646 -0.711353 0.286584 0.273380 0.194551 0.243090 0.241317 0.225547 0.240878 0.219684 0.237363 0.219015 0.198204 0.251153 0.226472 0.204840 0.216371 0.214590 0.250429 0.00000 1.59985652e-02 4.27745067e-01 -1.43945768e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0407 1.0872 -3.6587 3.8171 -72.1605 -80.1820 -79.3425 3.8951 -1.3079 -1.7777 5.0678 -2.9537 -2.1141 3.8951 -1.3079 -1.7777 -17.8008 48.6148 -1.4688 -12.0689 16.5176 -3.8106 -1.8525 6.5571 1.1734 1.0335 -1356.9869 -903.4098 -551.0313 58.2843 -25.3708 59.8041 11.1142 -15.5901 5.6131 -400.3822 -316.7777 -240.0127 10.7308 -4.9087 12.4308 0 -887.7679774 6.56E-9 1.703E-5 3.7678084,-2.1960059,-1.5718026,2.8958955,-0.9723955,-1.3216739 C01[X(C9H17Cl1O1)] 0.0159986 0.4277451 -1.4394577 @ -0.000006189 -0.000034357 0.000013553 0.000020810 -0.000015078 -0.000034893 0.000020410 0.000019329 -0.000039087 -0.000006571 -0.000018594 -0.000026092 -0.000019408 0.000031022 0.000066987 0.000005817 -0.000001785 -0.000014122 -0.000004817 -0.000008423 0.000026019 -0.000001331 -0.000024902 0.000055167 0.000014700 0.000013700 -0.000011389 -0.000017484 -0.000003477 0.000012079 0.000017940 0.000015317 0.000000587 -0.000002645 0.000005387 0.000007942 -0.000006894 -0.000013247 0.000012063 0.000010309 -0.000012414 0.000017570 -0.000004086 -0.000018774 0.000000253 0.000001242 -0.000020490 0.000006841 0.000008805 -0.000000340 0.000000196 0.000014704 0.000005385 -0.000008088 0.000003884 0.000003461 0.000007867 -0.000014301 0.000010993 -0.000004968 -0.000007899 0.000010976 -0.000016658 0.000007607 0.000013099 -0.000003383 -0.000012751 -0.000004105 -0.000020943 -0.000015921 0.000011954 -0.000015740 -0.000015967 0.000003040 -0.000011544 0.000004386 0.000014332 -0.000010070 0.000005951 0.000010125 -0.000005125 -0.000000300 0.000007864 -0.000005021 159.5487 AuxInfo=1/0/N:9,10,11,7,8,6,5,4,3,1,2/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:28ClO1CCC3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000219529 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H17ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:9,10,11,7,8,6,5,4,3,1,2/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:28ClO1CCC3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5059.inp" -scrdir="/scratch/" chk=000219529-Freq.chk nprocshared=4 mem=3GB #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 000219529 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 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000435 0.000098 0.036934 0.012587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.149689e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 779.4731271481 152 344 152 48 48 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 28 28 28 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 0 0 0 159.5487 AuxInfo=1/0/N:9,10,11,7,8,6,5,4,3,1,2/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:28ClO1CCC3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.902311 0.000000 2.859571 2.424915 0.000000 3.766315 2.411337 2.793218 0.000000 3.205972 1.261085 1.569619 1.568005 0.000000 1.899987 3.624125 1.541060 3.341046 2.614301 0.000000 3.369104 2.688038 1.550282 4.052642 2.539262 2.518469 0.000000 4.231984 3.380455 1.565584 3.348802 2.539342 2.503381 2.532152 0.000000 3.730562 3.793299 3.236660 1.548349 2.675743 3.156915 4.729634 3.540913 0.000000 3.961453 2.828744 3.898919 1.559238 2.512063 4.256427 4.892399 4.782719 2.516833 0.000000 5.271468 2.940057 3.683129 1.564536 2.493118 4.563149 4.833839 3.691596 2.534330 2.537570 0.000000 2.425027 4.185849 2.226636 3.215068 2.999915 1.096261 3.499865 2.714065 2.536623 4.221827 4.396366 0.000000 2.424045 4.428747 2.184738 4.415068 3.547904 1.101190 2.632096 2.863310 4.184820 5.339658 5.554680 1.803243 0.000000 3.804412 3.779171 2.186554 4.933995 3.505452 2.746060 1.106396 2.740280 5.383178 5.874639 5.697468 3.710340 2.403297 0.000000 2.942288 2.766036 2.200214 4.301330 2.822519 2.779647 1.102947 3.506884 5.039226 4.806456 5.281142 3.840004 2.918444 1.796961 0.000000 4.327447 2.491444 2.198101 4.280319 2.742041 3.487620 1.101247 2.799732 5.202719 5.115840 4.746695 4.372538 3.679016 1.797598 1.777324 0.000000 4.564478 4.303091 2.201852 4.378123 3.509147 2.719952 2.763779 1.106111 4.376942 5.779760 4.782246 2.971723 2.639350 2.507936 3.773253 3.149709 0.000000 5.045564 3.255033 2.199441 3.644248 2.762211 3.471036 2.753061 1.104170 4.163387 5.047260 3.593610 3.764720 3.830994 3.059132 3.782626 2.564774 1.785518 0.000000 4.510248 3.854162 2.238151 3.081598 2.824278 2.799410 3.518769 1.103230 2.915022 4.615107 3.301296 2.560820 3.318163 3.771070 4.393071 3.818909 1.788895 1.790469 0.000000 2.969413 4.127747 3.338948 2.209728 3.007443 2.788443 4.743788 3.951827 1.103896 2.749383 3.513747 2.128706 3.780580 5.332405 4.876635 5.405380 4.634276 4.740094 3.476882 0.000000 4.651621 4.571067 4.316787 2.165195 3.586413 4.240508 5.797312 4.508454 1.106179 2.727007 2.717128 3.541191 5.253212 6.477955 6.083861 6.203594 5.357598 5.034810 3.758540 1.777469 0.000000 4.132703 4.194619 3.122688 2.229970 2.993656 3.051334 4.672130 2.962577 1.104720 3.512890 2.826306 2.281915 3.927296 5.153354 5.189600 5.144631 3.683491 3.657011 2.109976 1.802373 1.775223 0.000000 4.473968 2.469403 4.196690 2.201930 2.678457 4.821104 4.906334 5.132939 3.487386 1.102147 2.788064 4.985295 5.853629 5.971576 4.743106 4.933970 6.156632 5.199962 5.137356 3.775293 3.736475 4.384203 0.000000 3.223234 3.211068 3.945575 2.208117 2.821659 3.963267 4.854791 5.066812 2.765640 1.104871 3.512467 3.979155 4.999637 5.780284 4.578834 5.268254 5.948878 5.500998 4.974495 2.537356 3.097575 3.801256 1.790985 0.000000 4.824645 3.837221 4.835164 2.193153 3.481944 5.100017 5.936801 5.539158 2.740573 1.105772 2.754783 4.873985 6.198339 6.892592 5.898262 6.144887 6.550594 5.797345 5.187760 3.062449 2.483711 3.767406 1.797510 1.793353 0.000000 5.932808 3.923961 4.660467 2.194989 3.468201 5.349052 5.887542 4.633308 2.746453 2.760379 1.105810 5.014797 6.375131 6.740466 6.286969 5.844921 5.691527 4.597647 4.066985 3.748380 2.462059 3.131355 3.127301 3.772542 2.514854 0.000000 5.606930 3.377828 3.579365 2.227546 2.799289 4.529748 4.756602 3.124590 2.814612 3.520958 1.106147 4.312400 5.403577 5.470854 5.411402 4.632191 4.156154 2.928870 2.619695 3.855415 3.102870 2.656838 3.813875 4.392100 3.778015 1.788780 0.000000 5.691053 2.608516 4.009378 2.205518 2.671461 5.110546 4.864446 4.135598 3.500258 2.775183 1.103196 5.146401 6.067884 5.813253 5.245584 4.562353 5.234301 3.798845 3.993310 4.372837 3.723127 3.851768 2.570105 3.801795 3.098231 1.795027 1.793381 0.000000 C9H17ClO 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 0 0 0 159.5487 AuxInfo=1/0/N:9,10,11,7,8,6,5,4,3,1,2/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:28ClO1CCC3CCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s3;s4;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1021871 0.7766032 0.6441276 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= 5460 NPrTT= 26387 LenC2= 5271 LenP2D= 17911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.73D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -887.445459514052 -887.454225485120 -0.008765971068 -887.657259036200 -0.203033551080 -886.804479275969 0.852779760231 -887.672681532633 -0.868202256664 -887.767791845418 -0.095110312785 -887.767884968107 -0.000093122689 -887.767971711902 -0.000086743795 -887.767977842756 -0.000006130855 -887.767978176749 -0.000000333992 -887.767978257250 -0.000000080501 -887.767978335906 -0.000000078656 -887.767978627276 -0.000000291370 -887.767978648359 -0.000000021083 -887.767978648978 -0.000000000619 -887.767978649022 -0.000000000044 -887.767978649023 -0.000000000002 -887.767978649 17 8.841646381077e+02 -3.646827139597e+03 1.095421395692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409913. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.74D-15 1.15D-09 XBig12= 1.15D+02 3.43D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.74D-15 1.15D-09 XBig12= 3.58D+01 1.28D+00. 84 vectors produced by pass 2 Test12= 5.74D-15 1.15D-09 XBig12= 3.52D-02 2.05D-02. 84 vectors produced by pass 3 Test12= 5.74D-15 1.15D-09 XBig12= 1.71D-05 3.36D-04. 37 vectors produced by pass 4 Test12= 5.74D-15 1.15D-09 XBig12= 1.50D-09 3.80D-06. 3 vectors produced by pass 5 Test12= 5.74D-15 1.15D-09 XBig12= 6.13D-14 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 376 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.208 -2.758 108.586 0.604 4.196 100.480 161.865 1.117 178.617 -1.319 8.035 185.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1121.300S 2017-11-28T00:11:30.000+01:00 -100.68956 -18.75536 -9.98965 -9.96088 -9.94128 -9.92826 -9.90896 -9.89216 -9.88987 -9.88358 -9.87904 -9.16823 -6.99372 -6.98052 -6.98032 -0.95452 -0.78465 -0.74117 -0.72867 -0.62853 -0.62484 -0.61510 -0.61381 -0.57944 -0.51825 -0.45758 -0.43031 -0.41867 -0.41591 -0.40167 -0.38892 -0.38314 -0.37037 -0.35808 -0.35244 -0.34215 -0.34038 -0.33453 -0.32143 -0.31715 -0.31601 -0.30551 -0.29907 -0.28521 -0.28444 -0.25584 -0.25409 -0.19862 -0.06966 -0.03281 0.06211 0.08818 0.09411 0.10356 0.10564 0.11072 0.11396 0.12122 0.13075 0.13802 0.14259 0.15075 0.15253 0.16186 0.17394 0.17769 0.18342 0.19115 0.19848 0.20666 0.21055 0.21480 0.22874 0.24348 0.25300 0.25882 0.27200 0.27915 0.28838 0.29577 0.30544 0.31167 0.32615 0.34158 0.35406 0.37046 0.37959 0.38739 0.38918 0.39201 0.40454 0.41946 0.42114 0.43949 0.47022 0.48116 0.51195 0.53508 0.56243 0.57504 0.58106 0.59804 0.62850 0.67052 0.71064 0.72341 0.76104 0.76999 0.81552 0.85491 0.88617 0.91334 0.94644 0.96787 0.97668 0.98695 1.01402 1.02175 1.05328 1.06688 1.09419 1.10585 1.12736 1.13197 1.14395 1.16069 1.16796 1.17952 1.18794 1.22718 1.23574 1.25752 1.29051 1.31983 1.35887 1.39366 1.73330 5.91797 5.92458 5.93850 8.69997 22.42338 22.54512 22.58289 22.59864 22.62679 22.64455 22.65223 22.67491 22.69453 41.56448 217.57737 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 26 27 28 Cl O C C C C C C C C C H H H H H H H H H H H H H H H H H -0.071514 -0.199557 0.188768 0.148272 0.212207 -0.658823 -0.690130 -0.723222 -0.730274 -0.707540 -0.711256 0.286495 0.273306 0.194494 0.243061 0.241299 0.225547 0.240859 0.219662 0.237355 0.218998 0.198162 0.251150 0.226483 0.204834 0.216381 0.214569 0.250415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.071514 -0.199557 0.188768 0.148272 0.212207 -0.099022 -0.011276 -0.037154 -0.075760 -0.025074 -0.029890 0.00000 1.25088643e-01 5.20829374e-01 1.40315087e+00 1.10208238e+02 -2.75766584e+00 1.08586256e+02 6.04121097e-01 4.19645137e+00 1.00480420e+02 -11.9333 -6.2031 -0.0003 0.0016 0.0028 13.4329 49.0760 69.5876 77.9452 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 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|A|A|A|A|A|A|A|A|A 48.9469 69.4807 77.9272 152.2108 158.4392 195.7300 201.0851 228.3781 249.2206 258.7367 271.3143 277.3374 300.7028 319.5142 354.5898 371.4428 382.2891 393.8930 426.7932 510.5603 531.9529 611.9206 672.3576 740.7990 796.6889 836.1601 900.1202 924.7122 931.4945 937.4528 942.8462 951.1668 983.2401 1014.1712 1023.2043 1039.2359 1090.9307 1147.3768 1191.7343 1215.1161 1224.4157 1241.5420 1267.5664 1277.1845 1366.5583 1371.6592 1377.6163 1396.6144 1402.1682 1437.3872 1454.8335 1459.7690 1463.1771 1471.2514 1474.1081 1475.5353 1480.5636 1486.2113 1497.0001 1508.7177 1584.7026 2975.6552 2978.8170 2982.3367 2985.0010 2992.5201 3061.8296 3063.8921 3068.3836 3076.1329 3079.9071 3086.2499 3090.7283 3094.7390 3096.1742 3107.0199 3117.1865 3156.2176 4.7447 3.7198 7.0406 2.5145 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