Gaussian 09 GINC-KIMIK2069 CBGUSER 000084143 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 159.5487 0 1 AuxInfo=1/0/N:11,10,4,9,7,6,3,8,5,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s5;s1s6;s7s8;s4;s10;s4;s4;s6;s7;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31211.inp" -scrdir="/scratch/" chk=000084143.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 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 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 10 10 11 11 8 5 18 4 5 6 10 12 13 7 8 14 9 15 9 16 11 17 19 20 1.7211 1.3626 0.9692 1.4932 1.3948 1.3948 1.5061 1.097 1.099 1.3948 1.3949 1.0879 1.3948 1.0867 1.3949 1.0871 1.3378 1.0875 1.0843 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 3 10 10 12 2 2 3 3 3 8 5 5 9 1 1 6 7 7 8 4 4 11 10 10 19 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 5 6 6 10 12 13 12 13 13 3 7 7 8 14 14 9 15 15 6 9 9 8 16 16 11 17 17 19 20 20 110.9951 120.7109 119.2806 120.0085 112.9885 111.4122 108.9174 111.9406 107.3385 103.6952 120.763 119.2405 119.9965 119.9931 120.0601 119.9467 120.0048 120.3587 119.6365 120.024 119.9767 119.9993 119.9978 119.1963 120.8059 124.1794 117.4549 118.3559 120.4536 121.489 118.0574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 12 12 13 13 2 2 3 3 3 3 14 14 5 5 15 15 1 1 6 6 4 4 17 17 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 3 7 10 12 13 10 12 13 2 7 2 7 8 14 8 14 11 17 11 17 11 17 9 15 9 15 1 9 1 9 8 16 8 16 7 16 7 16 19 20 19 20 17.8337 -162.1809 -90.0251 37.012 150.7918 90.003 -142.96 -29.1801 0.0064 -179.9789 179.9781 -0.0072 179.9729 -0.1389 0.0007 179.889 122.3378 -58.8207 -4.4194 174.422 -117.5704 61.271 -179.9801 0.0209 0.0054 -179.9936 179.9999 0.0075 0.1115 -179.8808 0.0029 179.9992 -179.9981 -0.0018 179.9983 0.0021 -0.0093 179.9944 179.442 -0.6023 0.6102 -179.4341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3660 LenP2D= 12814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.24D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00768 0.01322 0.01627 0.01726 0.02091 0.02153 0.02157 0.02157 0.02158 0.02168 0.02323 0.02915 0.02941 0.04135 0.05478 0.06433 0.10068 0.13462 0.15421 0.15966 0.16001 0.16003 0.16038 0.16047 0.16962 0.20407 0.22149 0.22239 0.22643 0.24125 0.24995 0.25137 0.29384 0.31971 0.32208 0.34055 0.34161 0.35064 0.35135 0.35193 0.35318 0.35539 0.35649 0.38984 0.42379 0.44717 0.46400 0.46553 0.47681 0.51155 0.52130 0.53920 0.59612 RFO step: Lambda=-4.22869812D-07. 1 2 3 0.00206207 0.00000415 0.00000000 0.00000326 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.45341 2.65076 1.88391 2.88672 2.69675 2.67527 2.87815 2.09555 2.09231 2.67058 2.65796 2.06911 2.66448 2.06677 2.66102 2.06657 2.57017 2.07950 2.06979 2.07491 1.93568 2.11228 2.10608 2.06420 1.98990 1.92342 1.89128 1.90189 1.89268 1.85999 2.13885 2.03471 2.10925 2.09751 2.09096 2.09467 2.10116 2.07132 2.11071 2.07684 2.08224 2.12411 2.06997 2.10547 2.10773 2.18009 2.01782 2.08517 2.12013 2.12343 2.03943 0.30381 -2.86680 -0.93786 1.20712 -3.04707 2.24253 -1.89568 0.13331 0.02738 -3.08399 3.13108 0.01971 3.08836 -0.04292 -0.01548 3.13642 2.24388 -0.91381 0.08721 -3.07048 -1.93087 1.19463 -3.12234 0.02010 -0.00923 3.13321 -3.13937 0.00083 -0.00812 3.13209 -0.00568 3.14158 3.13505 -0.00088 -3.13304 0.00288 0.00994 -3.13732 3.11473 -0.00482 -0.01019 -3.12974 0.00022 0.00012 0.00004 0.00010 -0.00005 0.00006 0.00002 -0.00002 -0.00001 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00002 -0.00001 -0.00005 0.00014 -0.00008 -0.00006 0.00005 -0.00001 -0.00004 -0.00002 0.00000 0.00003 0.00006 -0.00010 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00003 -0.00003 -0.00002 0.00005 -0.00006 0.00004 0.00002 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00004 -0.00008 -0.00010 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00011 0.00002 0.00014 0.00010 -0.00007 0.00007 0.00010 -0.00007 0.00007 -0.00007 0.00007 -0.00008 -0.00001 0.00000 0.00004 -0.00004 0.00002 0.00004 0.00012 -0.00021 0.00015 0.00006 -0.00021 -0.00040 -0.00018 -0.00015 -0.00009 0.00072 0.00014 0.00027 -0.00036 0.00011 0.00015 -0.00017 0.00001 -0.00003 -0.00004 0.00007 -0.00002 0.00001 0.00001 -0.00003 0.00008 -0.00005 -0.00023 0.00012 0.00012 0.00019 0.00012 -0.00031 -0.00250 -0.00201 0.00030 -0.00023 -0.00025 0.00018 -0.00036 -0.00037 0.00113 0.00063 0.00126 0.00076 -0.00016 0.00020 -0.00029 0.00007 -0.00018 0.00034 0.00039 0.00091 -0.00012 0.00040 -0.00118 -0.00100 -0.00070 -0.00051 -0.00032 -0.00024 -0.00068 -0.00060 0.00016 0.00005 -0.00004 -0.00015 0.00039 0.00050 0.00031 0.00042 0.00102 0.00096 0.00049 0.00042 0.00053 0.00016 0.00010 0.00022 -0.00016 0.00017 -0.00001 -0.00008 -0.00003 0.00005 -0.00010 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00005 -0.00004 0.00001 -0.00008 -0.00006 0.00041 -0.00030 -0.00013 0.00042 -0.00006 -0.00030 -0.00006 -0.00024 0.00022 0.00014 -0.00022 0.00006 0.00003 -0.00001 -0.00002 0.00012 -0.00032 0.00020 -0.00009 -0.00005 0.00015 -0.00022 0.00017 0.00005 -0.00004 -0.00001 0.00003 0.00015 -0.00005 -0.00012 -0.00368 -0.00442 0.00189 0.00208 0.00214 0.00254 0.00272 0.00279 -0.00013 0.00065 -0.00076 0.00002 -0.00034 -0.00054 0.00027 0.00007 0.00185 0.00097 0.00167 0.00079 0.00157 0.00069 0.00049 0.00036 -0.00024 -0.00037 -0.00020 -0.00035 0.00000 -0.00015 0.00017 -0.00001 0.00030 0.00011 -0.00003 0.00016 0.00012 0.00031 -0.00149 -0.00078 -0.00058 0.00013 0.00059 0.00026 0.00012 0.00036 -0.00007 0.00009 0.00006 0.00001 -0.00009 0.00012 -0.00017 0.00005 -0.00009 0.00000 0.00001 0.00000 -0.00009 -0.00001 0.00005 0.00004 -0.00027 0.00057 -0.00025 -0.00034 0.00002 -0.00023 -0.00045 -0.00014 0.00048 0.00036 0.00041 -0.00058 0.00017 0.00017 -0.00017 0.00000 0.00008 -0.00036 0.00027 -0.00011 -0.00004 0.00015 -0.00025 0.00025 0.00000 -0.00027 0.00011 0.00015 0.00035 0.00007 -0.00042 -0.00618 -0.00644 0.00220 0.00185 0.00190 0.00272 0.00237 0.00242 0.00100 0.00128 0.00049 0.00077 -0.00050 -0.00034 -0.00002 0.00015 0.00166 0.00130 0.00206 0.00170 0.00145 0.00109 -0.00070 -0.00063 -0.00094 -0.00088 -0.00052 -0.00059 -0.00068 -0.00075 0.00033 0.00003 0.00027 -0.00003 0.00036 0.00066 0.00043 0.00073 -0.00046 0.00018 -0.00009 0.00055 3.45400 2.65103 1.88404 2.88708 2.69668 2.67536 2.87820 2.09556 2.09221 2.67071 2.65779 2.06917 2.66439 2.06677 2.66103 2.06657 2.57008 2.07948 2.06985 2.07495 1.93541 2.11284 2.10584 2.06386 1.98992 1.92319 1.89083 1.90174 1.89316 1.86035 2.13926 2.03413 2.10942 2.09768 2.09079 2.09467 2.10124 2.07096 2.11098 2.07673 2.08220 2.12426 2.06972 2.10572 2.10774 2.17982 2.01793 2.08532 2.12048 2.12349 2.03900 0.29762 -2.87323 -0.93566 1.20897 -3.04518 2.24525 -1.89331 0.13573 0.02838 -3.08272 3.13158 0.02048 3.08786 -0.04326 -0.01550 3.13657 2.24554 -0.91250 0.08927 -3.06878 -1.92942 1.19572 -3.12303 0.01947 -0.01017 3.13233 -3.13989 0.00024 -0.00879 3.13134 -0.00534 -3.14157 3.13532 -0.00091 -3.13268 0.00354 0.01037 -3.13659 3.11427 -0.00463 -0.01028 -3.12918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000044 0.008763 0.002062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.167643e-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 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 10 10 11 11 8 5 18 4 5 6 10 12 13 7 8 14 9 15 9 16 11 17 19 20 1.8275 1.4027 0.9969 1.5276 1.4271 1.4157 1.523 1.1089 1.1072 1.4132 1.4065 1.0949 1.41 1.0937 1.4082 1.0936 1.3601 1.1004 1.0953 1.098 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 5 3 3 3 10 10 12 2 2 3 3 3 8 5 5 9 1 1 6 7 7 8 4 4 11 10 10 19 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 5 6 6 10 12 13 12 13 13 3 7 7 8 14 14 9 15 15 6 9 9 8 16 16 11 17 17 19 20 20 110.9063 121.0245 120.6696 118.2698 114.0127 110.2038 108.3625 108.97 108.4427 106.5695 122.5473 116.5802 120.8514 120.1782 119.8033 120.0159 120.3875 118.6779 120.9346 118.994 119.3035 121.7025 118.6006 120.6344 120.7642 124.9098 115.6126 119.4713 121.4747 121.6634 116.8506 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 12 12 13 13 2 2 3 3 3 3 14 14 5 5 15 15 1 1 6 6 4 4 17 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 3 7 10 12 13 10 12 13 2 7 2 7 8 14 8 14 11 17 11 17 11 17 9 15 9 15 1 9 1 9 8 16 8 16 7 16 7 16 19 20 19 17.4068 -164.2553 -53.7352 69.1629 -174.5845 128.4876 -108.6143 7.6383 1.5687 -176.6999 179.3979 1.1293 176.9502 -2.459 -0.8871 179.7038 128.5648 -52.3573 4.9966 -175.9255 -110.6306 68.4472 -178.8967 1.1519 -0.5287 179.5199 -179.8729 0.0478 -0.465 179.4557 -0.3252 -180.0009 179.6251 -0.0506 -179.51 0.1652 0.5695 -179.7553 178.4611 -0.2759 -0.5838 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.5487 AuxInfo=1/0/N:11,10,4,9,7,6,3,8,5,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s5;s1s6;s7s8;s4;s10;s4;s4;s6;s7;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.873270 0.000000 4.000311 2.397100 0.000000 5.191407 2.856497 1.493156 0.000000 4.510795 1.362570 1.394762 2.510392 0.000000 2.703783 3.665833 1.394824 2.492445 2.415956 0.000000 3.999885 2.378811 2.415782 3.789152 1.394792 2.789675 0.000000 1.721112 4.152173 2.415878 3.777363 2.789683 1.394889 2.415909 0.000000 2.703158 3.653835 2.789591 4.282672 2.415900 2.416020 1.394782 1.394901 0.000000 5.866163 3.501329 2.500845 1.506057 3.341583 3.322601 4.567675 4.553925 5.064589 0.000000 7.140067 3.799926 3.579347 2.514292 4.083636 4.584382 5.361472 5.752142 6.078747 1.337794 0.000000 6.012232 2.588448 2.151517 1.097036 2.704856 3.337944 4.064088 4.510305 4.799005 2.169416 2.670256 0.000000 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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 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 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 0.74381 1.22406 0.97423 1.01000 1.08602 0.92273 1.79122 1.79544 1.80251 0.22776 0.22748 0.22758 0.78233 0.83539 0.91791 0.69636 0.78701 0.96577 1.13220 0.85953 0.94408 0.87969 0.99825 1.18212 1.31344 0.18365 0.38828 0.52193 1.17427 0.81397 0.75139 0.33535 0.90454 0.91082 0.82063 -0.10330 -0.19562 0.19787 1.17416 0.81415 0.72090 0.71968 0.89755 0.92908 0.89758 0.13772 0.27982 0.14120 1.17434 0.81390 0.77284 0.29286 0.85738 0.88495 0.83594 0.01278 0.07261 0.16838 1.17433 0.81400 0.74962 0.51914 0.90269 0.93992 0.79912 0.00509 0.22508 0.22392 1.17431 0.81409 0.75134 0.51991 0.90374 0.94690 0.79742 0.02615 0.16593 0.23635 1.17432 0.81400 0.74860 0.61193 0.85593 0.89356 0.86478 -0.00720 -0.00523 0.23863 1.17435 0.81408 0.75276 0.50487 0.94138 0.90102 0.79006 0.14976 -0.06286 0.21929 1.17448 0.81411 0.76436 0.42448 0.90029 0.83567 0.84440 0.03162 0.16187 0.07659 1.17442 0.81427 0.75604 0.56898 0.90437 0.84583 0.88083 0.13493 0.24553 0.25881 0.51611 0.25790 0.51282 0.23767 0.51663 0.22297 0.51416 0.22921 0.51574 0.22961 0.51895 0.23606 0.49091 0.14193 0.51647 0.25273 0.51905 0.26759 -2.4283 0.5486 0.1754 2.4957 -69.1194 -73.0794 -72.7289 -4.5199 -1.1738 0.9754 2.5231 -1.4368 -1.0864 -4.5199 -1.1738 0.9754 -76.0022 -24.3374 4.7185 -10.1923 -35.7812 -5.6568 -23.3484 -8.1473 -2.4589 7.8421 -2236.6232 -779.8340 -169.0338 -91.5285 23.6153 -124.4194 15.2975 14.0887 -0.4481 -511.1310 -399.1425 -154.7821 -11.7902 5.1325 -41.1337 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:11,10,4,9,7,6,3,8,5,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s5;s1s6;s7s8;s4;s10;s4;s4;s6;s7;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.027266 0.000000 4.121776 2.481535 0.000000 5.344999 2.971939 1.527588 0.000000 4.626429 1.402723 1.427060 2.572382 0.000000 2.794600 3.746507 1.415691 2.558110 2.440161 0.000000 4.108930 2.395579 2.470241 3.872346 1.413212 2.822583 0.000000 1.827467 4.199924 2.446311 3.849245 2.798996 1.406529 2.423187 0.000000 2.800269 3.699876 2.858297 4.384857 2.449718 2.458224 1.409982 1.408152 0.000000 6.443761 3.005248 2.558665 1.523049 3.119189 3.709566 4.474249 4.888433 5.221828 0.000000 7.726214 3.412125 3.698055 2.557422 3.989904 4.957379 5.373855 6.110494 6.307453 1.360073 0.000000 5.917325 3.089557 2.175610 1.108917 2.945312 3.210260 4.242692 4.418106 4.853845 2.155789 2.664381 0.000000 5.211861 4.047434 2.150596 1.107201 3.461278 2.608220 4.620616 4.012115 4.851842 2.147679 3.194376 1.776477 0.000000 2.913590 4.649877 2.178050 2.763569 3.437733 1.094928 3.917418 2.172091 3.444522 3.968190 5.230657 3.420449 2.350597 0.000000 4.983879 2.582696 3.449762 4.733407 2.162580 3.916000 1.093687 3.425051 2.183950 5.149609 5.877706 5.009407 5.579769 5.010899 0.000000 2.935713 4.575137 3.951851 5.478244 3.443740 3.448192 2.180682 2.180408 1.093582 6.287998 7.357308 5.922885 5.923017 4.344614 2.529446 0.000000 6.322119 3.404255 2.847252 2.231506 3.365102 3.786236 4.553829 4.857613 5.199602 1.100422 2.129177 3.118698 2.615332 4.032603 5.225949 6.215094 0.000000 6.489557 0.996924 2.560893 2.517608 1.989851 3.954210 3.232070 4.684175 4.424618 2.196350 2.426713 2.639858 3.605246 4.695009 3.540577 5.377797 2.723623 0.000000 8.542718 4.047321 4.589140 3.553189 4.754426 5.828692 6.073471 6.930097 7.058120 2.145933 1.095287 3.756729 4.117858 6.109477 6.478910 8.074188 2.473474 3.065668 0.000000 8.109999 3.632228 4.039743 2.825614 4.304267 5.320183 5.697146 6.483537 6.664254 2.150163 1.097996 2.474274 3.477996 5.581359 6.168335 7.714429 3.117919 2.707738 1.868586 0.000000 2.0968887 0.4907829 0.4075763 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3640 LenP2D= 12696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.99D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.741779873986 -882.808412079459 -0.066632205472 -882.941220596904 -0.132808517445 -882.939362030664 0.001858566241 -882.951796651445 -0.012434620781 -882.953234252483 -0.001437601039 -882.953261816670 -0.000027564187 -882.953268179561 -0.000006362890 -882.953350303159 -0.000082123598 -882.953350353669 -0.000000050511 -882.953350369338 -0.000000015669 -882.953350458903 -0.000000089565 -882.953350468355 -0.000000009452 -882.953350468471 -0.000000000116 -882.953350468489 -0.000000000017 -882.953350468488 0.000000000000 -882.953350468 16 8.803065460636e+02 -3.364343147521e+03 9.579157459734e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.55363206e-01 2.15841893e-01 6.90211193e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.037136176 0.030052194 -0.003008670 -0.006875135 -0.031894149 -0.001162874 -0.000422071 0.013952177 0.005516958 -0.005661923 0.011351535 0.008578718 0.011518162 0.004861212 -0.004597608 0.004676211 0.006341352 -0.000930596 0.005062208 -0.011010139 -0.001707714 -0.023744480 -0.017669043 0.001566571 0.008179963 -0.006999830 -0.002426778 0.004827412 0.000214721 0.003772205 -0.010457422 -0.003430355 -0.006197815 -0.007051204 -0.005220698 0.001410297 0.002657877 0.004961074 0.003239902 -0.000760703 0.004710084 0.001792339 -0.001504087 -0.005026972 -0.000781753 0.005051161 -0.000455956 -0.001277629 0.006825377 0.004787281 -0.002961285 -0.016995165 0.005835024 -0.000078604 -0.006161749 0.000628422 -0.005113890 -0.006300607 -0.005987932 0.004368227 0.037136176 0.010138510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.969294369577 -882.969355001314 -0.000060631737 -882.969354166847 0.000000834467 -882.969355531633 -0.000001364785 -882.969496958322 -0.000141426689 -882.969497146519 -0.000000188197 -882.969497039784 0.000000106735 -882.969497222816 -0.000000183032 -882.969497229547 -0.000000006731 -882.969497229710 -0.000000000163 -882.969497229754 -0.000000000044 -882.969497229743 0.000000000011 -882.969497230 12 8.795268368060e+02 -3.339072495781e+03 9.458211877559e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -100.698200 -18.787646 -9.972631 -9.961705 -9.936643 -9.931290 -9.928906 -9.921849 -9.921631 -9.920874 -9.913519 -9.177227 -7.002965 -6.989192 -6.989021 -0.968283 -0.807639 -0.765409 -0.743795 -0.699365 -0.666442 -0.635617 -0.564129 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22.643696 22.657236 22.684120 22.768987 41.535283 217.714144 137.016906 29.116485 15.956124 15.956469 15.956511 15.955362 15.956337 15.954132 15.956261 15.955182 15.954462 21.398076 20.479107 20.497592 20.497425 2.559511 1.860886 2.096930 1.767055 1.607600 2.070977 1.605317 1.462913 1.774469 1.375109 1.405220 1.262722 1.419333 1.563318 1.115069 1.328352 1.241115 1.293154 1.492811 1.699586 1.299058 1.496552 1.665034 1.908059 2.333147 2.103355 1.317742 1.179005 1.853590 1.318254 1.446263 1.698566 2.641674 1.665366 1.741378 1.004420 1.311966 1.123814 1.458982 1.366540 1.314149 1.318259 1.605783 1.427241 1.381518 0.943486 1.135658 1.429459 1.364981 1.295974 1.364227 1.438723 1.225418 1.293456 1.530911 1.632467 1.710612 1.510355 1.621072 2.007687 2.006144 1.917865 1.591987 1.678592 2.188761 1.920778 1.846511 2.327734 1.647566 1.915487 2.095526 2.472392 1.940845 2.454601 2.586441 2.023909 3.201596 2.022447 2.805650 2.968917 3.208889 2.390433 2.556223 2.453915 2.922180 2.719412 2.782096 2.842757 2.782047 2.874760 2.926466 2.890618 2.890398 2.954464 2.905543 2.796358 2.957176 3.100082 2.776468 2.811807 2.812008 2.781322 2.706131 2.797172 2.944372 5.140538 16.519503 16.517688 16.578581 34.860938 57.409019 57.393982 57.407686 57.408203 57.407747 57.395362 57.389761 57.391428 57.383521 105.844381 561.920380 8.795268368060D+02 PT788.100S 2017-06-13T17:40:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O C C C C C C C C C H H H H H H H H H -0.017627 -0.403166 0.390080 -0.711859 0.114015 -0.352891 -0.336136 -0.189319 -0.184702 -0.027879 -0.584011 0.225988 0.249507 0.260402 0.256630 0.254644 0.244995 0.367160 0.230808 0.213361 0.00000 -9.93129 -9.92891 -9.92185 -9.92163 -9.92087 -9.91352 -9.17723 -7.00297 -6.98919 -6.98902 -0.96828 -0.80764 -0.76541 -0.74380 -0.69937 -0.66644 -0.63562 -0.56413 -0.54830 -0.52576 -0.49484 -0.45312 -0.43851 -0.41777 -0.40975 -0.40273 -0.38519 -0.36539 -0.36235 -0.34355 -0.33234 -0.32828 -0.32295 -0.30281 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-0.05801 -0.00700 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 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 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 0.74383 1.22403 0.97452 1.01047 1.08644 0.92911 1.78826 1.79707 1.80229 0.22847 0.22786 0.22792 0.73854 0.84982 0.91132 0.69181 0.86231 0.97834 1.13228 0.85946 0.94559 0.90020 0.99420 1.16512 1.30099 0.20391 0.40073 0.51900 1.17434 0.81404 0.74866 0.37850 0.89629 0.88525 0.81521 -0.10115 -0.18134 0.18537 1.17423 0.81417 0.72157 0.70632 0.87504 0.92716 0.89061 0.12907 0.25609 0.13840 1.17444 0.81391 0.76998 0.35710 0.83400 0.87473 0.82412 -0.00306 0.05913 0.17936 1.17436 0.81402 0.74986 0.54881 0.89940 0.92501 0.79837 0.01596 0.22785 0.23691 1.17434 0.81411 0.75102 0.54029 0.89953 0.92823 0.80044 0.00998 0.17418 0.24103 1.17447 0.81401 0.74618 0.64235 0.80452 0.88086 0.85646 -0.02803 -0.00682 0.22258 1.17439 0.81411 0.75342 0.52547 0.94477 0.88480 0.78543 0.13690 -0.01220 0.20445 1.17451 0.81407 0.75926 0.47910 0.90351 0.75835 0.90161 -0.01050 0.21659 0.08286 1.17445 0.81423 0.75502 0.60371 0.90764 0.77466 0.92632 0.11891 0.25303 0.24867 0.50779 0.25297 0.50873 0.25740 0.51233 0.23148 0.51027 0.23419 0.51148 0.23204 0.51245 0.23330 0.47150 0.16550 0.51120 0.25866 0.51106 0.25440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O C C C C C C C C C H H H H H H H H H -0.072387 -0.421489 0.384838 -0.632665 0.116295 -0.390559 -0.333155 -0.106579 -0.211544 -0.079368 -0.576629 0.239238 0.233874 0.256185 0.255537 0.256484 0.254251 0.363000 0.230135 0.234538 0.00000 -1.25404085e+00 3.05597402e-01 -2.86611017e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1875 0.7768 -0.0728 3.2815 -69.3349 -73.8768 -72.1920 -6.3975 -1.7634 0.8708 2.4664 -2.0755 -0.3908 -6.3975 -1.7634 0.8708 -112.4172 -23.6435 -12.8905 -9.8532 -33.5864 -13.9546 -31.6055 -7.8360 -3.5848 5.3201 -2528.9319 -654.7730 -180.0180 -126.6719 -89.5655 -135.3188 -65.5162 -89.3673 -85.0902 -566.5311 -451.8765 -138.1532 -30.0596 -37.8544 -42.3650 0 -882.9694972 5.639E-9 8.099E-5 1.8336814,-1.543108,-0.2905734,-4.75638,-1.311071,0.6474087 C01 [X(C9H9Cl1O1)] -1.2540408 0.3055974 -0.0286611 @ 0.000184073 0.000126976 0.000024677 -0.000017910 -0.000162909 -0.000155905 -0.000045503 -0.000151730 -0.000068673 -0.000091380 0.000123476 0.000093225 0.000094141 0.000228303 0.000058544 0.000112575 0.000016818 -0.000011536 0.000061579 -0.000005451 0.000033201 -0.000295007 -0.000116298 -0.000030398 0.000047085 -0.000041394 -0.000022353 -0.000084092 -0.000019638 -0.000002915 0.000107359 0.000031826 -0.000005316 0.000003270 -0.000040262 -0.000038803 0.000032671 -0.000009602 -0.000009863 -0.000009551 0.000006672 0.000019709 -0.000038116 -0.000005795 0.000001485 0.000005554 0.000012439 0.000007372 0.000012026 -0.000015983 0.000004428 -0.000025437 0.000030514 0.000100525 -0.000043419 0.000002660 0.000016831 -0.000009917 -0.000010623 -0.000014235 159.5487 AuxInfo=1/0/N:11,10,4,9,7,6,3,8,5,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s5;s1s6;s7s8;s4;s10;s4;s4;s6;s7;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000084143 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:11,10,4,9,7,6,3,8,5,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s5;s1s6;s7s8;s4;s10;s4;s4;s6;s7;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30234.inp" -scrdir="/scratch/" chk=000084143-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 000084143 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 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 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000246 0.000083 0.039056 0.010783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.868315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.7550065546 136 312 136 44 44 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,4,9,7,6,3,8,5,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s5;s1s6;s7s8;s4;s10;s4;s4;s6;s7;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.027265 0.000000 4.121776 2.481535 0.000000 5.344999 2.971939 1.527588 0.000000 4.626429 1.402722 1.427060 2.572381 0.000000 2.794599 3.746507 1.415691 2.558109 2.440161 0.000000 4.108930 2.395579 2.470241 3.872346 1.413213 2.822583 0.000000 1.827466 4.199924 2.446311 3.849246 2.798997 1.406530 2.423187 0.000000 2.800268 3.699876 2.858296 4.384857 2.449719 2.458224 1.409982 1.408151 0.000000 6.443761 3.005248 2.558665 1.523049 3.119189 3.709565 4.474249 4.888433 5.221828 0.000000 7.726214 3.412125 3.698055 2.557422 3.989904 4.957379 5.373856 6.110495 6.307453 1.360073 0.000000 5.917324 3.089557 2.175610 1.108917 2.945311 3.210260 4.242692 4.418106 4.853845 2.155789 2.664380 0.000000 5.211861 4.047433 2.150596 1.107201 3.461278 2.608220 4.620616 4.012116 4.851842 2.147679 3.194375 1.776476 0.000000 2.913590 4.649876 2.178049 2.763568 3.437733 1.094927 3.917418 2.172091 3.444521 3.968190 5.230657 3.420449 2.350597 0.000000 4.983879 2.582695 3.449762 4.733406 2.162580 3.916000 1.093686 3.425050 2.183951 5.149608 5.877706 5.009407 5.579768 5.010898 0.000000 2.935712 4.575137 3.951851 5.478243 3.443741 3.448193 2.180682 2.180407 1.093582 6.287998 7.357308 5.922886 5.923017 4.344614 2.529446 0.000000 6.322119 3.404256 2.847253 2.231506 3.365102 3.786236 4.553829 4.857614 5.199602 1.100421 2.129177 3.118697 2.615331 4.032603 5.225949 6.215094 0.000000 6.489557 0.996924 2.560893 2.517608 1.989850 3.954210 3.232071 4.684175 4.424618 2.196349 2.426713 2.639858 3.605246 4.695009 3.540576 5.377797 2.723623 0.000000 8.542718 4.047321 4.589141 3.553189 4.754426 5.828693 6.073472 6.930097 7.058121 2.145934 1.095287 3.756729 4.117857 6.109476 6.478909 8.074188 2.473474 3.065668 0.000000 8.109998 3.632228 4.039743 2.825614 4.304266 5.320183 5.697146 6.483537 6.664253 2.150163 1.097995 2.474273 3.477996 5.581358 6.168334 7.714428 3.117918 2.707738 1.868586 0.000000 C9H9ClO 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 0 159.5487 AuxInfo=1/0/N:11,10,4,9,7,6,3,8,5,1,2/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:20ClOC3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s5;s1s6;s7s8;s4;s10;s4;s4;s6;s7;s9;s10;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.0968890 0.4907830 0.4075764 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= 3916 NPrTT= 19563 LenC2= 3640 LenP2D= 12696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.99D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.783624093732 -882.836448403817 -0.052824310085 -882.954036940971 -0.117588537154 -882.953377396700 0.000659544271 -882.968813994208 -0.015436597508 -882.969376087657 -0.000562093450 -882.969409610060 -0.000033522403 -882.969419173275 -0.000009563215 -882.969469288666 -0.000050115391 -882.969469192399 0.000000096268 -882.969469422968 -0.000000230569 -882.969469614427 -0.000000191459 -882.969469623865 -0.000000009438 -882.969469624501 -0.000000000636 -882.969469624559 -0.000000000058 -882.969469624546 0.000000000013 -882.969469625 16 8.795267972097e+02 -3.339072383861e+03 9.458211104721e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 3.21D+02 1.00D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 6.17D+01 1.57D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 4.93D-01 1.72D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 4.95D-04 3.16D-03. 42 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 8.40D-08 2.66D-05. 6 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 5.57D-12 2.56D-07. 1 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 1.19D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.90D-15 Solved reduced A of dimension 289 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.194 -4.485 102.432 4.919 2.512 56.605 302.010 -27.055 204.861 17.858 5.790 87.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT605.500S 2017-06-14T21:37:55.000+02:00 -100.69821 -18.78765 -9.97263 -9.96171 -9.93664 -9.93129 -9.92891 -9.92185 -9.92163 -9.92087 -9.91352 -9.17724 -7.00298 -6.98920 -6.98903 -0.96829 -0.80764 -0.76541 -0.74380 -0.69936 -0.66644 -0.63562 -0.56413 -0.54830 -0.52576 -0.49484 -0.45312 -0.43851 -0.41777 -0.40975 -0.40273 -0.38519 -0.36539 -0.36235 -0.34355 -0.33234 -0.32828 -0.32295 -0.30281 -0.26537 -0.26399 -0.25552 -0.23531 -0.19649 -0.06154 -0.04444 -0.03594 -0.01096 0.05236 0.08667 0.09059 0.10469 0.10661 0.11748 0.13684 0.14297 0.14705 0.15635 0.16410 0.17379 0.20327 0.20913 0.22724 0.23980 0.25884 0.26152 0.26892 0.28668 0.29393 0.29995 0.33512 0.33994 0.34476 0.34546 0.35611 0.36614 0.36943 0.37460 0.39403 0.40333 0.40982 0.42268 0.43156 0.45383 0.46463 0.50084 0.51053 0.52408 0.53674 0.53892 0.57330 0.61293 0.62146 0.64247 0.65742 0.69481 0.71963 0.74023 0.75915 0.76921 0.80983 0.83213 0.87065 0.88491 0.92118 0.96666 0.97944 0.99049 1.02382 1.04697 1.05988 1.10474 1.13186 1.14779 1.17485 1.18087 1.27858 1.29659 1.35987 1.41201 1.72787 5.88034 5.91146 5.91448 8.81212 22.26641 22.43355 22.50756 22.57148 22.62287 22.64370 22.65724 22.68412 22.76899 41.53527 217.71413 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 Cl O C C C C C C C C C H H H H H H H H H -0.072432 -0.421507 0.384954 -0.632708 0.116235 -0.390648 -0.333087 -0.106546 -0.211541 -0.079354 -0.576608 0.239246 0.233874 0.256221 0.255516 0.256487 0.254235 0.363007 0.230132 0.234525 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 -0.072432 -0.058500 0.384954 -0.159588 0.116235 -0.134427 -0.077571 -0.106546 0.044946 0.174881 -0.111952 0.00000 -1.20051549e+00 -4.71924385e-01 5.31660200e-02 1.68193605e+02 -4.48545333e+00 1.02432263e+02 4.91917283e+00 2.51158471e+00 5.66052724e+01 -15.3451 -4.6734 0.0018 0.0020 0.0024 4.1301 54.1970 96.7776 120.2540 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 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 54.1683 96.7651 120.2434 147.6759 198.3003 255.0843 294.4866 340.8474 358.2406 364.0599 454.3277 457.6442 532.8133 542.5719 570.5409 629.8889 662.9867 721.4180 758.2440 821.2391 856.7745 884.3862 913.1626 936.2047 945.5452 962.0337 1020.6122 1077.9015 1091.3949 1116.4022 1171.9180 1182.5347 1205.7259 1256.2790 1286.0029 1300.9025 1304.9016 1388.1595 1415.0473 1425.0205 1447.4423 1474.2357 1579.6924 1617.9325 1640.4382 2973.2768 3030.4053 3086.0933 3100.6969 3149.3377 3160.2972 3180.1373 3199.7702 3423.0137 3.2039 3.2554 5.2608 3.5105 4.8475 3.8111 4.9742 5.7945 3.9303 4.9073 3.0495 2.6919 1.1866 3.4959 1.8502 7.1231 2.4635 3.9698 3.8208 1.4544 2.3240 1.9021 1.5375 2.4490 1.3422 1.3485 1.1263 2.0276 1.9223 1.6479 1.4399 2.5331 1.3702 1.5081 1.2658 1.8501 1.2804 5.0715 3.2473 1.2348 1.1679 2.5254 7.0012 6.8029 4.5187 1.0602 1.0993 1.0604 1.0938 1.0925 1.0886 1.0977 1.1141 1.0663 0.0055 0.0180 0.0448 0.0451 0.1123 0.1461 0.2542 0.3966 0.2972 0.3832 0.3709 0.3322 0.1985 0.6064 0.3548 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