Gaussian 09 GINC-KIMIK2035 CBGUSER 000223537 EM64L-G09RevD.01 3-Dec-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 211.06729999999993 0 1 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClClSCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16690.inp" -scrdir="/scratch/" chk=000223537.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 000223537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 7 12 5 6 5 7 13 14 15 16 8 9 17 18 10 19 11 20 12 21 12 22 1.7988 1.7258 1.8152 1.7581 1.522 1.522 1.1125 1.1137 1.1095 1.1091 1.4024 1.3958 1.1056 1.1064 1.396 1.0917 1.3996 1.0927 1.3988 1.09 1.3958 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 7 7 13 3 3 3 4 4 15 3 3 8 1 1 1 4 4 17 6 6 10 6 6 11 8 8 12 9 9 12 2 2 10 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 13 14 13 14 14 4 15 16 15 16 16 8 9 9 4 17 18 17 18 18 10 19 19 11 20 20 12 21 21 12 22 22 10 11 11 106.2438 111.9321 110.2784 110.7463 109.265 109.5494 104.8214 110.3602 105.8491 110.6869 111.6399 111.9753 106.0878 114.7981 123.9432 121.255 109.3353 107.1612 107.0167 112.7412 111.8113 108.5136 119.516 120.9006 119.5834 119.4987 121.5285 118.9728 118.7931 120.6544 120.5525 118.8637 120.4414 120.6949 118.8924 119.0342 122.0735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 7 7 7 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 3 3 9 9 3 3 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 15 16 8 9 3 15 16 3 15 16 3 15 16 1 17 18 1 17 18 1 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 2 11 2 11 2 10 2 10 76.5643 -162.4885 -47.9619 -174.208 6.4871 -171.5966 70.976 -47.812 66.5361 -50.8913 -169.6792 -49.0315 -166.4588 74.7532 68.7605 -50.3261 -172.9138 -168.7929 72.1205 -50.4671 -54.4834 -173.57 63.8423 -179.2829 0.6982 0.0426 -179.9764 179.3393 -0.6289 0.0774 -179.8907 -0.1257 179.9095 179.893 -0.0718 -0.1101 179.9373 179.8588 -0.0938 -179.8824 0.0932 0.0825 -179.942 -179.9988 0.0257 -0.0464 179.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 25930 LenC2= 4835 LenP2D= 15479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.71D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00465 0.00488 0.00543 0.01824 0.01981 0.02084 0.02105 0.02114 0.02121 0.02123 0.02132 0.02153 0.03244 0.03672 0.04404 0.04871 0.05126 0.05723 0.05820 0.08622 0.11582 0.12446 0.14455 0.15009 0.15889 0.15991 0.16001 0.16010 0.16162 0.18225 0.20741 0.22012 0.22143 0.22940 0.23311 0.23690 0.24783 0.25004 0.25083 0.26586 0.30352 0.31370 0.31839 0.32291 0.32347 0.32697 0.32962 0.33048 0.33584 0.34349 0.34653 0.34791 0.34858 0.40310 0.41801 0.44430 0.44785 0.46073 0.46641 0.48399 RFO step: Lambda=-2.82660550D-07. 1 2 3 0.00238651 0.00000339 0.00000000 0.00000151 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.59569 3.45016 3.56555 3.47535 2.90958 2.89113 2.09535 2.08756 2.08628 2.08353 2.68154 2.67547 2.08090 2.07844 2.66613 2.07020 2.67301 2.06785 2.66278 2.06678 2.65751 2.06696 1.79675 1.97530 1.90588 1.92951 1.88078 1.90852 1.85965 1.97063 1.80771 1.89915 1.94251 1.95472 1.88155 2.02192 2.17372 2.08729 1.93157 1.82940 1.82690 1.97678 1.95889 1.93006 2.10394 2.09748 2.08176 2.09692 2.12435 2.06191 2.07517 2.10184 2.10618 2.08163 2.09631 2.10524 2.07959 2.08219 2.12141 1.28710 -2.89280 -0.89453 -2.99367 0.17256 -3.05469 1.20409 -0.90357 1.13360 -0.89081 -2.99846 -0.90697 -2.93138 1.24415 1.15414 -0.89430 -3.09513 -3.01987 1.21487 -0.98596 -1.00513 -3.05358 1.02877 -3.11346 0.02722 0.00480 -3.13771 3.11576 -0.02120 -0.00033 -3.13730 -0.00573 3.13908 3.13677 -0.00161 -0.00309 3.14058 3.13404 -0.00548 -3.13722 0.00226 0.00115 3.14063 -3.14158 0.00213 -0.00207 -3.14154 0.00019 -0.00012 -0.00004 -0.00008 -0.00002 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00004 0.00003 0.00000 0.00000 -0.00005 0.00000 -0.00006 0.00000 0.00003 0.00002 0.00005 0.00001 0.00003 0.00008 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00005 -0.00001 -0.00004 0.00007 -0.00005 -0.00005 0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00006 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00042 0.00010 0.00012 0.00005 0.00002 -0.00016 0.00000 -0.00001 -0.00003 0.00003 0.00004 0.00006 0.00000 -0.00003 0.00006 0.00001 0.00006 -0.00001 0.00003 0.00001 0.00004 0.00001 -0.00010 0.00006 0.00005 0.00000 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 0.00010 -0.00002 0.00002 -0.00004 0.00002 -0.00020 -0.00014 -0.00008 0.00015 0.00009 0.00015 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00004 -0.00022 -0.00025 -0.00031 0.00061 0.00074 -0.00001 0.00005 0.00001 -0.00005 0.00002 -0.00002 -0.00004 0.00003 -0.00002 -0.00044 -0.00021 -0.00061 -0.00036 -0.00013 -0.00053 -0.00044 -0.00021 -0.00062 0.00008 0.00013 -0.00005 0.00001 -0.00016 -0.00012 -0.00002 0.00002 0.00009 0.00000 0.00003 -0.00005 0.00005 0.00003 0.00001 -0.00001 -0.00011 -0.00007 -0.00002 0.00002 0.00004 0.00000 0.00006 0.00002 0.00092 -0.00041 -0.00017 -0.00033 -0.00013 -0.00004 0.00006 0.00009 0.00011 -0.00003 0.00006 0.00006 0.00001 -0.00001 -0.00014 0.00000 -0.00017 0.00001 0.00003 0.00006 0.00010 0.00004 0.00010 0.00045 -0.00049 0.00004 -0.00009 0.00026 -0.00023 0.00010 -0.00003 0.00026 0.00001 -0.00019 -0.00014 0.00022 -0.00008 -0.00015 0.00014 -0.00037 -0.00052 0.00055 0.00002 0.00006 0.00004 -0.00001 -0.00003 0.00008 -0.00014 0.00006 0.00014 -0.00001 -0.00013 0.00010 -0.00001 -0.00010 0.00009 0.00012 -0.00022 -0.00141 -0.00137 -0.00143 0.00266 0.00291 -0.00096 -0.00099 -0.00069 -0.00080 -0.00083 -0.00053 -0.00026 -0.00028 0.00001 0.00098 0.00099 0.00043 0.00059 0.00060 0.00004 0.00041 0.00042 -0.00014 0.00064 0.00047 0.00041 0.00024 -0.00017 -0.00063 0.00008 -0.00038 -0.00054 -0.00004 -0.00038 0.00013 -0.00043 -0.00025 0.00002 0.00020 0.00037 0.00019 -0.00014 -0.00031 0.00012 0.00029 -0.00007 0.00011 0.00134 -0.00032 -0.00005 -0.00028 -0.00011 -0.00019 0.00006 0.00008 0.00008 0.00000 0.00010 0.00011 0.00001 -0.00004 -0.00008 0.00001 -0.00011 0.00000 0.00007 0.00007 0.00013 0.00005 0.00000 0.00051 -0.00043 0.00004 -0.00012 0.00021 -0.00026 0.00007 -0.00008 0.00023 0.00002 -0.00009 -0.00016 0.00024 -0.00012 -0.00013 -0.00006 -0.00051 -0.00060 0.00070 0.00011 0.00022 0.00003 -0.00001 -0.00002 0.00008 -0.00013 0.00006 0.00012 0.00001 -0.00013 0.00007 0.00003 -0.00010 0.00008 0.00010 -0.00017 -0.00163 -0.00162 -0.00174 0.00328 0.00365 -0.00097 -0.00093 -0.00068 -0.00085 -0.00081 -0.00055 -0.00029 -0.00026 0.00000 0.00054 0.00078 -0.00018 0.00023 0.00047 -0.00049 -0.00003 0.00020 -0.00075 0.00072 0.00061 0.00036 0.00025 -0.00033 -0.00075 0.00006 -0.00036 -0.00045 -0.00004 -0.00034 0.00007 -0.00038 -0.00022 0.00003 0.00019 0.00025 0.00012 -0.00016 -0.00029 0.00016 0.00029 0.00000 0.00013 3.59703 3.44984 3.56550 3.47507 2.90947 2.89094 2.09541 2.08763 2.08637 2.08353 2.68165 2.67559 2.08090 2.07840 2.66605 2.07021 2.67289 2.06785 2.66285 2.06684 2.65764 2.06700 1.79676 1.97581 1.90544 1.92955 1.88065 1.90874 1.85939 1.97070 1.80763 1.89938 1.94253 1.95464 1.88139 2.02216 2.17360 2.08716 1.93151 1.82889 1.82630 1.97748 1.95899 1.93027 2.10397 2.09748 2.08174 2.09700 2.12422 2.06196 2.07529 2.10184 2.10605 2.08170 2.09634 2.10514 2.07966 2.08228 2.12123 1.28547 -2.89442 -0.89628 -2.99040 0.17621 -3.05567 1.20315 -0.90425 1.13275 -0.89162 -2.99902 -0.90727 -2.93164 1.24415 1.15469 -0.89352 -3.09531 -3.01964 1.21534 -0.98645 -1.00517 -3.05337 1.02802 -3.11274 0.02783 0.00516 -3.13745 3.11544 -0.02195 -0.00027 -3.13766 -0.00618 3.13905 3.13643 -0.00154 -0.00347 3.14036 3.13407 -0.00529 -3.13697 0.00238 0.00099 3.14033 -3.14142 0.00242 -0.00207 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000034 0.007866 0.002387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.381391e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 7 12 5 6 5 7 13 14 15 16 8 9 17 18 10 19 11 20 12 21 12 22 1.9028 1.8257 1.8868 1.8391 1.5397 1.5299 1.1088 1.1047 1.104 1.1026 1.419 1.4158 1.1012 1.0999 1.4109 1.0955 1.4145 1.0943 1.4091 1.0937 1.4063 1.0938 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 5 5 5 5 7 7 13 3 3 3 4 4 15 3 3 8 1 1 1 4 4 17 6 6 10 6 6 11 8 8 12 9 9 12 2 2 10 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 13 14 13 14 14 4 15 16 15 16 16 8 9 9 4 17 18 17 18 18 10 19 19 11 20 20 12 21 21 12 22 22 10 11 11 102.9464 113.1764 109.1986 110.5527 107.7606 109.3504 106.5499 112.9085 103.5739 108.8131 111.2977 111.9974 107.8047 115.8475 124.5449 119.5928 110.6707 104.8171 104.6736 113.261 112.2359 110.5842 120.5467 120.1769 119.2763 120.1448 121.7162 118.1385 118.8984 120.4264 120.675 119.2686 120.11 120.6213 119.1515 119.3006 121.5478 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 6 6 5 5 7 7 7 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 3 3 9 9 3 3 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 15 16 8 9 3 15 16 3 15 16 3 15 16 1 17 18 1 17 18 1 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 2 11 2 11 2 10 2 73.7456 -165.7452 -51.253 -171.5248 9.8869 -175.0209 68.989 -51.7706 64.9504 -51.0397 -171.7993 -51.9657 -167.9558 71.2846 66.1276 -51.2396 -177.338 -173.0258 69.607 -56.4914 -57.5899 -174.9572 58.9445 -178.388 1.5599 0.2748 -179.7773 178.5201 -1.2148 -0.0189 -179.7538 -0.328 179.8561 179.7236 -0.0923 -0.1768 179.942 179.5675 -0.3137 -179.7496 0.1292 0.0658 179.9447 -179.9991 0.1222 -0.1186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.06729999999993 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClClSCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.412303 0.000000 4.738035 6.240379 0.000000 2.713859 7.238967 2.744794 0.000000 3.217567 7.059006 1.815215 1.521991 0.000000 4.771357 4.486456 1.758071 3.436809 2.858526 0.000000 1.798830 8.107811 4.129442 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0.01767 0.00293 -0.00403 0.00253 -0.00035 0.03601 0.02264 -0.00062 0.00642 -0.00695 0.00544 -0.00007 0.00073 -0.00560 0.01869 0.00054 0.00008 0.00661 0.00012 0.00002 0.00006 -0.00011 0.00294 -0.00111 -0.00059 -0.00025 -0.00137 0.00161 -0.00074 0.00191 0.00326 0.00053 0.00078 -0.00006 0.00024 -0.00002 -0.00079 -0.00028 0.00024 -0.00007 -0.00079 0.00003 -0.00279 0.00425 -0.01426 -0.00336 0.01370 0.00577 -0.01111 0.00034 -0.00587 0.00320 0.01066 0.02628 0.01855 0.00891 -0.01324 0.08818 -0.04623 0.09393 -0.06872 0.03961 -0.00546 0.01629 0.11032 -0.05598 0.03783 -0.00999 -0.06721 0.00719 -0.02594 0.01079 0.00028 0.00216 0.00118 0.00390 0.00124 -0.00717 0.10278 -0.25714 -0.09035 -0.03984 -0.00525 -0.23341 0.04931 -0.24666 -0.00423 0.30173 -0.56987 -0.49390 -0.07993 -0.05821 0.20953 0.45511 0.14447 0.11578 -0.54460 -0.66354 -0.01168 -0.37873 -0.02071 -0.42165 1.06515 -0.94954 -0.63149 0.47596 -1.89934 0.23228 0.76755 0.95420 1.85656 0.15124 -0.06328 0.65834 -0.00478 -0.17052 0.05508 0.78141 1.29218 -0.28051 0.44591 0.14748 0.08785 -0.55832 -0.84811 -0.89255 -1.88826 0.55705 -0.30077 -2.61723 0.01012 -0.52944 0.08974 -1.04486 -0.36335 -0.66494 -0.75036 0.19973 0.29321 0.11263 0.06809 0.02738 -0.56710 -1.03531 -1.59380 -1.79022 0.67135 -0.14292 0.11641 1.19139 0.89053 0.53119 -1.36243 0.46927 -1.95874 2.17812 0.92314 2.72348 -0.02330 0.09340 -0.00657 0.00245 -0.01856 -0.01382 -0.03907 0.09983 0.03439 -0.05765 -0.02488 -0.24243 -0.06103 0.01608 -0.09562 0.12360 -0.06802 -0.00428 -0.00943 -0.00689 -0.09116 -0.01318 -0.00606 -0.04979 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22407 0.97361 1.01236 1.08004 0.92258 1.79899 1.78674 1.80290 0.22769 0.22854 0.22761 0.87451 0.72071 0.92211 0.89042 0.61800 0.97017 0.74381 1.22406 0.97421 1.01016 1.08541 0.92569 1.79010 1.80052 1.79851 0.22787 0.22727 0.22775 0.76795 0.89774 0.86873 0.67410 0.89990 0.87620 0.74100 1.22741 0.97710 1.00774 1.07376 0.83534 1.79021 1.80136 1.80642 0.21154 0.21037 0.20956 0.60438 0.73979 0.80373 0.26304 0.63979 0.78855 1.17429 0.81426 0.72537 0.58095 0.89260 0.89545 0.87800 0.15247 0.15999 0.06089 1.17426 0.81423 0.71747 0.78006 0.85388 0.92072 0.90239 0.17633 0.21033 0.15156 1.17433 0.81400 0.74893 0.60475 0.88477 0.90962 0.83307 0.02159 0.02115 0.17062 1.17437 0.81415 0.73069 0.77108 0.90745 0.74928 0.97128 0.14201 0.06510 0.28847 1.17433 0.81410 0.75226 0.52046 0.89723 0.91083 0.82641 -0.04701 0.19532 0.20723 1.17431 0.81407 0.75019 0.51172 0.93639 0.88610 0.81953 0.10976 0.01209 0.13013 1.17437 0.81408 0.75439 0.49929 0.93584 0.88137 0.80997 0.15348 0.03474 0.14493 1.17436 0.81405 0.75225 0.51970 0.89633 0.91048 0.82174 -0.03481 0.18364 0.21270 1.17436 0.81401 0.75422 0.59254 0.84187 0.91605 0.84621 -0.01335 0.04761 0.17089 0.50719 0.25417 0.50616 0.22529 0.50639 0.22310 0.50485 0.23096 0.50943 0.23252 0.50929 0.21400 0.51525 0.23333 0.51389 0.22921 0.51385 0.22851 0.51373 0.22807 3.2073 -1.4286 -0.3246 3.5261 -84.7853 -94.4003 -95.8375 -0.9096 0.9826 -1.1668 6.8891 -2.7259 -4.1632 -0.9096 0.9826 -1.1668 40.8281 -30.5268 8.7061 -30.6764 -50.6587 -14.5238 0.4588 -8.0063 0.4550 -9.1896 -3940.9436 -866.4895 -647.2950 -83.0677 201.3228 -74.6758 -237.7555 185.3193 -254.9368 -864.5514 -781.6440 -253.5376 -93.2653 60.0304 -26.5865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.06729999999993 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClClSCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.657368 0.000000 4.963514 6.473560 0.000000 2.831313 7.367892 2.862230 0.000000 3.318971 7.231712 1.886809 1.539685 0.000000 4.973026 4.638780 1.839075 3.492888 2.914974 0.000000 1.902756 8.262283 4.259342 1.529921 2.562312 4.793460 0.000000 6.336389 4.109598 2.769711 4.746882 4.237278 1.419012 6.117197 0.000000 4.139739 4.115205 2.887840 3.493499 3.147718 1.415799 4.456003 2.449966 0.000000 6.928680 2.797358 4.106961 5.731774 5.364560 2.457463 6.980961 1.410854 2.835285 0.000000 4.991428 2.797151 4.187835 4.741299 4.550915 2.452892 5.577121 2.826914 1.414495 2.456977 0.000000 6.337294 1.825744 4.648462 5.708960 5.470324 2.813037 6.731484 2.428470 2.433826 1.409082 1.406293 0.000000 3.803562 8.017883 3.088548 1.108814 2.173228 4.010232 2.145941 5.088486 4.299639 6.170296 5.534240 6.339249 0.000000 2.976461 6.455919 2.993549 1.104688 2.187513 3.032953 2.163560 4.194651 2.860976 4.999472 3.940962 4.875110 1.774155 0.000000 3.880378 8.266690 2.399309 2.196426 1.104014 3.825669 2.909394 5.056481 4.197266 6.277009 5.607120 6.485901 2.472744 3.103386 0.000000 2.852614 6.924631 2.473340 2.204082 1.102557 3.000986 2.787589 4.396104 2.839771 5.354862 4.169718 5.242792 3.103307 2.629504 1.782940 0.000000 2.429956 9.175169 4.615294 2.209944 2.800484 5.451328 1.101163 6.800890 5.227488 7.768997 6.432273 7.590634 2.588037 3.105357 2.723681 3.025589 0.000000 2.427020 8.621552 5.057244 2.196338 3.525905 5.468078 1.099864 6.704864 5.089156 7.484715 6.073178 7.191609 2.486538 2.524704 3.890306 3.826609 1.809389 0.000000 7.100016 4.965814 2.860703 5.186263 4.608644 2.185533 6.650153 1.095502 3.444871 2.168477 3.922395 3.420009 5.329244 4.766815 5.259333 4.943040 7.246800 7.241108 0.000000 3.089139 4.955362 3.089708 2.950062 2.664836 2.197911 3.626618 3.454278 1.094259 3.929143 2.158268 3.414361 3.932338 2.472530 3.707720 2.126917 4.366413 4.325890 4.367838 0.000000 8.013219 2.930282 4.947331 6.718040 6.354062 3.449939 8.011466 2.179348 3.928972 1.093692 3.446894 2.180393 7.067407 5.982175 7.219938 6.398050 8.798551 8.482266 2.500490 5.022768 0.000000 4.831008 2.930140 5.065882 5.174288 5.108217 3.444198 5.742924 3.920695 2.179325 3.447049 1.093786 2.177385 6.064172 4.363350 6.167274 4.577505 6.619303 6.170830 5.016169 2.479339 4.348983 0.000000 0.9123816 0.2805775 0.2221271 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 25930 LenC2= 4801 LenP2D= 15277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.81D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1666.16919963180 -1666.21949300129 -0.050293369484 -1666.37842450358 -0.158931502295 -1666.38083668451 -0.002412180924 -1666.39098953263 -0.010152848123 -1666.39144691207 -0.000457379446 -1666.39147258993 -0.000025677859 -1666.39147702108 -0.000004431145 -1666.39155220203 -0.000075180950 -1666.39155226969 -0.000000067661 -1666.39155221646 0.000000053229 -1666.39155249584 -0.000000279379 -1666.39155250724 -0.000000011405 -1666.39155250744 -0.000000000195 -1666.39155250749 -0.000000000051 -1666.39155250749 0.000000000000 -1666.39155251 16 1.661656517751e+03 -5.797575309087e+03 1.541403532434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26186100e+00 -5.62058213e-01 -1.27705018e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 16 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010615331 0.035108373 0.004871330 -0.038212715 0.017311222 0.021506395 0.006451531 -0.032207175 -0.030051849 0.003577752 -0.007367847 0.010866659 0.010613098 0.013600243 -0.003845270 -0.001046567 0.002845334 0.002991420 0.018841615 -0.025754628 0.003562484 -0.007583725 -0.005542977 -0.000363541 0.004728929 0.010093784 0.003974624 -0.003196269 -0.004972611 -0.001979713 0.002966444 0.004708145 0.001470736 0.017800546 -0.007416060 -0.009732578 0.000185636 0.002820479 -0.002595014 0.003635992 0.001681863 -0.003198952 -0.002755699 -0.001107608 0.002789429 0.000002679 -0.002895180 0.001229534 -0.001967785 -0.001104162 0.000695736 -0.001812887 0.000412763 -0.002726906 0.000812865 -0.002020118 -0.001298541 0.000362218 0.000734038 0.000370105 -0.002420129 -0.001089353 0.000173717 -0.000368198 0.002161474 0.001290195 0.038212715 0.011004064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1666.40649477920 -1666.40653736157 -0.000042582363 -1666.40653723441 0.000000127161 -1666.40653775562 -0.000000521216 -1666.40653779364 -0.000000038017 -1666.40653779531 -0.000000001675 -1666.40653779577 -0.000000000455 -1666.40653779580 -0.000000000031 -1666.40653779583 -0.000000000035 -1666.40653780 9 1.660887400786e+03 -5.748886464093e+03 1.517528915447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701630 -100.696934 -88.098635 -9.971860 -9.967459 -9.951609 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-0.01859 0.00765 0.00254 0.00164 0.00279 0.00252 -0.00220 -0.00874 -0.20512 -0.08631 0.02619 -0.01831 -0.13138 -0.28344 0.05744 0.25034 0.04215 0.31536 -0.76457 0.19010 -0.07157 -0.04139 0.25056 0.13621 0.43731 0.13053 -0.59522 -0.63220 0.20087 -0.29498 0.06762 -0.50561 0.78783 -0.96338 -0.27538 -0.02345 -1.99928 0.80311 -0.16322 0.80480 1.65094 0.52594 0.12843 0.04438 0.25837 0.38665 -0.19262 0.66533 -1.52710 0.35684 0.36561 -0.09882 0.04282 -0.80402 -1.38671 0.82759 -0.95284 -1.14059 0.86460 -2.55001 0.01714 -0.41524 -0.33699 0.44708 -1.15376 -0.43215 -0.41280 0.29275 0.29195 0.17799 -0.00163 0.04472 -0.50118 -1.28667 -1.02850 -1.93801 0.32414 -0.63372 -0.24903 0.70210 -1.09305 -1.08902 0.39728 0.40970 -2.41041 1.84935 1.18229 2.72882 0.03096 0.09117 -0.01531 0.00267 -0.01887 0.09753 -0.00406 -0.05223 0.02330 -0.04543 -0.02266 -0.25669 -0.06786 0.01869 -0.09757 0.13125 -0.02992 0.00098 -0.01026 0.00546 -0.09265 -0.01094 -0.00545 -0.05252 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22404 0.97388 1.01258 1.07996 0.93062 1.79985 1.78466 1.80290 0.22803 0.22919 0.22793 0.88066 0.68803 0.91835 0.93507 0.63058 0.99058 0.74383 1.22403 0.97453 1.01050 1.08711 0.92886 1.78949 1.80018 1.79789 0.22839 0.22765 0.22811 0.75406 0.88916 0.85697 0.71368 0.91954 0.88904 0.74105 1.22733 0.97807 1.00743 1.07938 0.85606 1.78904 1.80126 1.80490 0.21209 0.21067 0.21011 0.58329 0.73349 0.77954 0.30527 0.67871 0.78983 1.17429 0.81428 0.72718 0.58523 0.89417 0.89315 0.87726 0.14263 0.14168 0.06593 1.17434 0.81423 0.71842 0.78585 0.83710 0.90848 0.89299 0.18363 0.21137 0.14624 1.17445 0.81404 0.74494 0.63223 0.86250 0.89036 0.81422 0.02620 0.02643 0.16644 1.17449 0.81411 0.73483 0.77393 0.90295 0.69803 0.97313 0.15285 0.07871 0.26229 1.17438 0.81412 0.75311 0.53200 0.88726 0.90645 0.82149 -0.05268 0.19544 0.20945 1.17436 0.81410 0.75139 0.53015 0.92842 0.87852 0.81458 0.11482 0.02361 0.13032 1.17439 0.81411 0.75538 0.51219 0.93047 0.87611 0.80667 0.15297 0.03841 0.14364 1.17438 0.81408 0.75331 0.53083 0.88562 0.90853 0.82041 -0.03873 0.18306 0.21207 1.17449 0.81402 0.75048 0.63310 0.81200 0.89905 0.82475 -0.00944 0.03264 0.16550 0.50725 0.25852 0.50934 0.22330 0.50891 0.22957 0.50748 0.22586 0.51032 0.23086 0.51060 0.21389 0.51335 0.23940 0.51324 0.23163 0.51127 0.23127 0.51124 0.23006 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl S C C C C C C C C C H H H H H H H H H H -0.080748 -0.063030 0.212482 -0.315797 -0.672649 -0.151820 -0.565308 -0.241013 -0.160271 -0.204345 -0.243554 -0.096587 0.234239 0.267363 0.261519 0.266659 0.258816 0.275509 0.247248 0.255130 0.257456 0.258701 0.00000 1.29730421e+00 -7.43949680e-01 -1.26783305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2974 -1.8909 -0.3223 3.8148 -85.9720 -95.0879 -96.3792 -1.8341 1.8772 -1.0902 6.5077 -2.6082 -3.8995 -1.8341 1.8772 -1.0902 45.4666 -35.5016 13.0383 -33.5632 -60.5968 -14.7090 1.8721 -9.7246 0.6200 -9.3000 -4133.4184 -923.6069 -713.9741 -118.4186 238.5359 -95.7113 -255.8902 218.3925 -272.3708 -916.0514 -823.8340 -272.7355 -100.7944 68.7164 -32.6253 0 -1666.4065378 5.743E-9 7.424E-5 4.838298,-1.9391324,-2.8991656,-1.3635954,1.3956599,-0.810565 C01 [X(C9H10Cl2S1)] 1.2973042 -0.7439497 -0.1267833 @ -0.000036730 0.000190855 0.000025192 0.000094608 -0.000043317 -0.000058340 -0.000017388 0.000086902 0.000030764 0.000030601 0.000132049 -0.000016008 -0.000102443 -0.000117348 0.000032393 0.000128577 -0.000102763 -0.000082919 0.000055380 -0.000258253 -0.000042600 -0.000092155 0.000013278 0.000073135 -0.000096175 0.000084169 0.000031526 0.000115486 -0.000012145 -0.000083734 0.000126238 -0.000063426 -0.000062410 -0.000219667 0.000082379 0.000115369 -0.000015696 -0.000021946 -0.000012922 -0.000026212 -0.000021441 0.000012399 0.000023920 0.000001625 -0.000024259 0.000032325 -0.000003521 0.000014110 0.000012395 0.000041195 0.000013736 -0.000006317 0.000025280 0.000005341 0.000001922 -0.000006904 0.000010545 0.000015381 -0.000015333 0.000001597 -0.000018651 -0.000005368 0.000011294 -0.000005399 0.000014031 0.000005792 211.06729999999993 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClClSCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000223537 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10Cl2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.06729999999993 0 1 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClClSCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29380.inp" -scrdir="/scratch/" chk=000223537-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 000223537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000259 0.000085 0.088838 0.033947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.134161e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.0636552335 164 364 164 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.06729999999993 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClClSCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.657368 0.000000 4.963513 6.473560 0.000000 2.831313 7.367892 2.862229 0.000000 3.318971 7.231712 1.886808 1.539685 0.000000 4.973026 4.638779 1.839075 3.492887 2.914974 0.000000 1.902756 8.262283 4.259341 1.529920 2.562312 4.793460 0.000000 6.336389 4.109598 2.769712 4.746882 4.237278 1.419012 6.117197 0.000000 4.139739 4.115205 2.887839 3.493498 3.147717 1.415798 4.456002 2.449967 0.000000 6.928680 2.797357 4.106961 5.731774 5.364560 2.457463 6.980961 1.410855 2.835286 0.000000 4.991428 2.797151 4.187835 4.741298 4.550915 2.452892 5.577121 2.826914 1.414495 2.456977 0.000000 6.337295 1.825743 4.648462 5.708960 5.470324 2.813037 6.731484 2.428470 2.433827 1.409082 1.406293 0.000000 3.803561 8.017882 3.088548 1.108814 2.173228 4.010232 2.145940 5.088487 4.299639 6.170297 5.534240 6.339249 0.000000 2.976461 6.455919 2.993549 1.104688 2.187513 3.032953 2.163560 4.194651 2.860976 4.999472 3.940962 4.875111 1.774155 0.000000 3.880377 8.266690 2.399309 2.196425 1.104014 3.825669 2.909393 5.056481 4.197266 6.277010 5.607120 6.485902 2.472744 3.103385 0.000000 2.852614 6.924630 2.473339 2.204081 1.102557 3.000986 2.787589 4.396104 2.839770 5.354862 4.169718 5.242792 3.103307 2.629503 1.782940 0.000000 2.429956 9.175169 4.615293 2.209944 2.800485 5.451328 1.101163 6.800890 5.227488 7.768997 6.432273 7.590634 2.588036 3.105357 2.723681 3.025589 0.000000 2.427020 8.621552 5.057244 2.196338 3.525905 5.468078 1.099864 6.704865 5.089156 7.484715 6.073178 7.191610 2.486537 2.524704 3.890305 3.826609 1.809388 0.000000 7.100016 4.965814 2.860703 5.186262 4.608643 2.185533 6.650152 1.095501 3.444871 2.168478 3.922395 3.420008 5.329244 4.766815 5.259333 4.943039 7.246800 7.241108 0.000000 3.089139 4.955362 3.089708 2.950062 2.664837 2.197911 3.626617 3.454279 1.094259 3.929143 2.158268 3.414362 3.932338 2.472530 3.707720 2.126917 4.366413 4.325890 4.367838 0.000000 8.013220 2.930281 4.947332 6.718040 6.354062 3.449939 8.011465 2.179348 3.928972 1.093692 3.446894 2.180392 7.067408 5.982176 7.219939 6.398050 8.798552 8.482267 2.500490 5.022769 0.000000 4.831008 2.930140 5.065882 5.174288 5.108217 3.444198 5.742923 3.920695 2.179325 3.447049 1.093786 2.177386 6.064172 4.363350 6.167274 4.577505 6.619303 6.170830 5.016169 2.479338 4.348983 0.000000 C9H10Cl2S 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 0 211.06729999999993 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClClSCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9123818 0.2805775 0.2221271 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= 25930 LenC2= 4801 LenP2D= 15277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 8.81D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 158 158 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1666.19652589350 -1666.23193262676 -0.035406733262 -1666.39114736179 -0.159214735025 -1666.39591280985 -0.004765448061 -1666.40575577333 -0.009842963476 -1666.40636448815 -0.000608714822 -1666.40641050062 -0.000046012471 -1666.40641751710 -0.000007016480 -1666.40656512287 -0.000147605771 -1666.40656507124 0.000000051633 -1666.40656514019 -0.000000068957 -1666.40656542891 -0.000000288717 -1666.40656544660 -0.000000017689 -1666.40656544685 -0.000000000247 -1666.40656544693 -0.000000000077 -1666.40656544693 -0.000000000005 -1666.40656544695 -0.000000000016 -1666.40656545 17 1.660887519453e+03 -5.748886879353e+03 1.517529139219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789899. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.84D-15 1.45D-09 XBig12= 3.14D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.84D-15 1.45D-09 XBig12= 5.00D+01 1.10D+00. 66 vectors produced by pass 2 Test12= 8.84D-15 1.45D-09 XBig12= 4.71D-01 9.95D-02. 66 vectors produced by pass 3 Test12= 8.84D-15 1.45D-09 XBig12= 4.29D-04 2.96D-03. 45 vectors produced by pass 4 Test12= 8.84D-15 1.45D-09 XBig12= 8.20D-08 3.30D-05. 4 vectors produced by pass 5 Test12= 8.84D-15 1.45D-09 XBig12= 1.16D-11 4.86D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.45D-09 XBig12= 2.64D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.149 -19.818 137.344 5.908 8.584 70.281 309.997 -45.106 277.076 18.962 27.436 112.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT808.800S Sun Dec 3 10:59:44 2017 -100.70163 -100.69692 -88.09864 -9.97185 -9.96746 -9.95161 -9.94499 -9.92958 -9.92603 -9.92534 -9.92416 -9.92316 -9.18064 -9.17557 -7.69981 -7.00639 -7.00110 -6.99265 -6.99237 -6.98801 -6.98752 -5.72324 -5.71791 -5.70899 -0.81342 -0.78878 -0.77192 -0.73922 -0.69831 -0.69508 -0.65538 -0.60247 -0.56913 -0.55423 -0.53244 -0.46927 -0.44631 -0.43236 -0.42829 -0.41727 -0.39948 -0.39396 -0.38414 -0.36712 -0.35660 -0.34655 -0.33351 -0.32934 -0.31960 -0.30106 -0.28945 -0.26821 -0.26588 -0.26217 -0.24565 -0.24304 -0.19218 -0.05533 -0.04684 -0.04099 -0.01549 -0.00356 0.01634 0.07748 0.08741 0.09189 0.10114 0.10966 0.12326 0.13377 0.14355 0.14594 0.15480 0.17589 0.18133 0.19890 0.20077 0.21211 0.23451 0.24942 0.26148 0.26701 0.27769 0.28535 0.29553 0.30483 0.32079 0.33472 0.34370 0.35036 0.36138 0.36538 0.37878 0.38498 0.39088 0.40021 0.40980 0.41074 0.42331 0.42739 0.43803 0.45371 0.49682 0.50371 0.51444 0.56328 0.58511 0.59942 0.61909 0.62380 0.62639 0.65759 0.68807 0.69576 0.71104 0.71747 0.73333 0.76776 0.77807 0.80340 0.84785 0.87174 0.92893 0.93398 0.94653 0.96989 0.99364 1.00618 1.03890 1.06032 1.07195 1.08744 1.13140 1.14962 1.17147 1.18100 1.26878 1.30164 1.31748 1.44439 5.12706 5.14645 5.25101 5.87610 5.89476 5.90724 5.90944 5.91276 5.92500 7.46297 8.64165 8.80189 22.25743 22.45013 22.51234 22.55312 22.55962 22.61864 22.62142 22.67664 22.76435 191.72127 217.51200 217.70198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl S C C C C C C C C C H H H H H H H H H H -0.080770 -0.063001 0.212367 -0.315970 -0.672541 -0.151668 -0.565316 -0.240937 -0.160390 -0.204361 -0.243447 -0.096651 0.234291 0.267405 0.261516 0.266627 0.258832 0.275517 0.247204 0.255194 0.257456 0.258645 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl S C C C C C C C C C -0.080770 -0.063001 0.212367 0.185727 -0.144398 -0.151668 -0.030967 0.006267 0.094803 0.053094 0.015198 -0.096651 0.00000 -1.27952478e+00 6.10604025e-01 4.92029372e-01 1.85148692e+02 -1.98181011e+01 1.37344427e+02 5.90831094e+00 8.58404523e+00 7.02805272e+01 -6.1711 -5.1434 -0.0029 -0.0017 0.0014 6.7848 29.1521 31.8154 56.8807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1091 31.7923 56.7961 97.6441 112.5205 188.2711 210.6604 236.8830 280.5520 285.4316 308.7888 354.2750 408.3726 434.9994 482.2298 494.9393 591.0014 620.7541 691.6866 693.5087 712.7523 760.0666 814.3919 822.0502 864.5013 942.5454 957.8290 959.5023 989.2230 1017.0331 1065.1892 1075.1378 1076.0586 1114.9917 1136.4394 1175.3688 1192.3143 1263.5650 1268.2125 1295.1458 1304.2876 1354.6332 1356.0965 1388.5902 1451.1143 1452.0929 1457.9263 1468.6126 1576.7733 1581.1749 2993.2503 3030.0856 3049.9715 3062.3385 3099.6321 3137.4756 3140.8304 3149.6722 3171.2306 3174.1206 4.6456 8.4610 4.5659 8.9382 7.5041 3.7377 3.3204 3.1142 5.8216 3.9944 8.8042 4.1201 2.9514 4.5697 3.1479 8.3642 4.3761 7.0502 4.0793 3.9981 7.1907 1.2717 1.4350 1.2564 1.7792 1.3152 1.5102 1.7019 5.1424 1.7130 6.1376 2.1074 2.1086 1.4009 1.2344 1.2336 1.1363 1.1982 1.2147 1.2337 1.1481 1.9046 2.5219 3.7349 1.0976 1.1448 1.3615 1.3990 7.2357 6.2544 1.0635 1.0594 1.0692 1.0844 1.1056 1.1112 1.0895 1.0885 1.0957 1.0968 0.0023 0.0050 0.0087 0.0502 0.0560 0.0781 0.0868 0.1030 0.2700 0.1917 0.4946 0.3047 0.2900 0.5095 0.4313 1.2072 0.9006 1.6006 1.1499 1.1329 2.1523 0.4328 0.5608 0.5003 0.7834 0.6884 0.8163 0.9231 2.9649 1.0439 4.1030 1.4352 1.4385 1.0262 0.9393 1.0041 0.9518 1.1271 1.1511 1.2193 1.1507 2.0592 2.7325 4.2431 1.3617 1.4223 1.7051 1.7777 10.5990 9.2129 5.6142 5.7310 5.8599 5.9919 6.2585 6.4445 6.3322 6.3621 6.4923 6.5106 0.8056 2.2883 1.2871 1.9419 2.6187 0.4584 1.8808 0.5010 0.1211 0.7739 0.7309 3.0876 0.2373 2.8525 25.9271 32.7188 19.1433 0.1381 3.0161 5.4010 2.5427 16.7196 68.3520 6.9699 9.2843 0.0690 1.6244 6.3922 60.4336 2.4791 11.3427 19.5554 51.1233 7.1068 0.8661 4.2902 3.9801 7.9781 5.2226 0.9061 10.6312 8.4023 3.8530 2.7456 5.8005 20.4913 83.9143 42.9816 2.0364 1.7852 10.5983 14.5912 13.8578 24.0830 11.9755 12.8245 3.6006 0.6854 4.3556 1.2732 17 17 16 6 6 6 6 6 6 6 6 6 1 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