Gaussian 09 GINC-KIMIK2079 CBGUSER 000284516 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 167.5707 0 1 AuxInfo=1/0/N:11,3,9,10,6,2,7,8,12,4,5,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.2,7.3,8.3,9.2,11.3/rA:23ClCCCC3C2C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;s1s2;;s3;s5;s5;s7;s8;s9s10;s5s6;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11429.inp" -scrdir="/scratch/" chk=000284516.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 4 3 4 13 14 6 15 16 17 18 7 8 12 12 9 19 10 20 11 21 11 22 23 1.7989 1.5391 1.5205 1.111 1.1102 1.4401 1.1154 1.1182 1.1075 1.1054 1.4078 1.4077 1.4178 1.2086 1.3963 1.0887 1.3963 1.0884 1.3989 1.0891 1.3989 1.089 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 13 2 2 2 6 6 15 1 1 1 2 2 17 7 7 8 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 13 14 13 14 14 6 15 16 15 16 16 2 17 18 17 18 18 8 12 12 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23 112.5366 109.7342 109.153 109.2027 110.2094 105.7821 112.3058 109.5358 109.7722 109.7598 109.8904 105.3419 109.5246 107.143 107.0002 112.1584 112.0281 108.7411 119.8613 120.0353 120.1034 119.7913 119.8143 120.3943 119.7912 119.8237 120.385 120.2788 119.7951 119.9261 120.2788 119.8059 119.9153 119.9985 119.9996 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 3 5 3 5 6 12 6 12 12 6 12 6 17 19 17 19 -1 -1 -2 -2 179.9147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8831 180.0781 179.7643 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 15 15 16 16 8 8 12 12 7 7 12 12 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 7 8 7 8 7 8 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 71.1322 -166.6386 -51.4324 -50.683 71.5462 -173.2476 -166.1806 -43.9514 71.2548 71.222 -47.6 -170.2158 -166.6617 74.5163 -48.0995 -50.8696 -169.6916 67.6926 -108.2827 71.8106 129.5414 -50.3653 14.1802 -165.7265 -0.0227 179.9163 179.9481 -0.1129 0.0331 -179.8998 -179.9377 0.1294 -0.0071 179.976 -179.9457 0.0373 -0.0138 -179.9821 179.9188 -0.0496 0.0265 179.9985 -179.9565 0.0154 -0.016 -179.988 179.9522 -0.0197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4337 LenP2D= 14603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.05D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00299 0.00396 0.01030 0.01864 0.02010 0.02067 0.02094 0.02103 0.02115 0.02120 0.02124 0.03218 0.03431 0.03615 0.03727 0.04345 0.04458 0.04729 0.05462 0.05800 0.07984 0.08567 0.10018 0.12244 0.13120 0.13581 0.15569 0.15945 0.16000 0.16002 0.16004 0.16010 0.18324 0.20181 0.21911 0.22019 0.22048 0.22772 0.23534 0.25592 0.28813 0.30205 0.31535 0.31892 0.32491 0.32527 0.32878 0.33103 0.34925 0.34945 0.34973 0.34991 0.35050 0.38372 0.41188 0.41618 0.43063 0.44802 0.45587 0.45899 0.47514 1.01652 RFO step: Lambda=-8.89696585D-08. 1 2 3 0.00171566 0.00000141 0.00000000 0.00000198 0.00000174 0.00000174 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.59181 2.94015 2.88587 2.09589 2.08956 2.78405 2.09250 2.09281 2.07926 2.07852 2.69487 2.69431 2.71644 2.33873 2.66469 2.06962 2.66495 2.06973 2.67411 2.07060 2.67396 2.07068 2.07037 1.98852 1.90377 1.90467 1.87269 1.91661 1.87403 1.97504 1.89862 1.89504 1.91446 1.91195 1.86543 1.93300 1.83428 1.82762 1.96040 1.96279 1.93688 2.07231 2.10287 2.10800 2.10266 2.07791 2.10262 2.10282 2.07815 2.10221 2.10045 2.08921 2.09353 2.10032 2.08939 2.09348 2.08782 2.09770 2.09766 3.12420 3.13289 3.13768 3.13184 1.05895 -3.09178 -1.06773 -1.03279 1.09966 3.12370 -3.07528 -0.94283 1.08122 1.14166 -0.90338 -3.10333 -3.03234 1.20581 -0.99414 -1.00078 -3.04582 1.03742 -1.63189 1.50862 2.52619 -0.61649 0.47895 -2.66373 -0.00023 3.13988 3.14139 -0.00168 -0.00013 -3.14008 3.14143 0.00148 0.00016 3.14143 -3.13993 0.00134 0.00057 -3.14094 3.14050 -0.00102 0.00027 3.14118 -3.14099 -0.00009 -0.00064 -3.14154 3.14088 -0.00003 0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00001 -0.00005 0.00006 -0.00006 0.00000 -0.00006 0.00001 -0.00005 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00019 0.00003 -0.00016 -0.00005 -0.00008 0.00007 0.00005 -0.00012 0.00001 -0.00012 0.00000 0.00019 -0.00010 -0.00018 -0.00029 0.00012 0.00018 0.00022 0.00000 -0.00013 0.00012 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00014 -0.00035 0.00024 -0.00009 -0.00041 -0.00062 -0.00045 -0.00049 -0.00070 -0.00053 -0.00050 -0.00071 -0.00054 -0.00069 -0.00047 -0.00101 -0.00057 -0.00035 -0.00089 -0.00055 -0.00033 -0.00087 -0.00119 -0.00062 -0.00116 -0.00059 -0.00131 -0.00074 -0.00021 -0.00036 0.00028 0.00013 0.00030 0.00019 -0.00020 -0.00030 0.00000 -0.00001 0.00016 0.00014 -0.00018 -0.00016 -0.00007 -0.00005 0.00012 0.00000 0.00014 0.00002 -0.00004 0.00008 -0.00006 0.00006 -0.00035 0.00003 0.00008 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 0.00013 -0.00003 0.00004 -0.00002 -0.00006 0.00004 0.00000 0.00006 -0.00001 -0.00002 0.00015 0.00016 0.00017 -0.00016 -0.00012 -0.00015 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00060 -0.00020 -0.00006 0.00044 -0.00054 -0.00048 -0.00049 -0.00042 -0.00036 -0.00037 -0.00045 -0.00039 -0.00040 0.00056 0.00036 0.00079 0.00044 0.00024 0.00067 0.00041 0.00022 0.00065 0.00012 -0.00014 0.00006 -0.00019 -0.00022 -0.00047 -0.00001 -0.00016 0.00024 0.00009 0.00009 0.00001 -0.00016 -0.00024 -0.00007 -0.00008 0.00008 0.00007 -0.00009 -0.00008 -0.00001 -0.00001 0.00007 0.00005 0.00008 0.00006 0.00001 0.00003 0.00000 0.00002 0.00016 0.00002 0.00003 0.00002 -0.00005 0.00001 -0.00006 0.00002 -0.00004 -0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00001 -0.00003 -0.00008 -0.00004 0.00005 -0.00002 -0.00008 0.00001 -0.00006 -0.00001 0.00017 0.00005 -0.00003 -0.00013 -0.00004 0.00006 0.00007 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00074 -0.00055 0.00019 0.00034 -0.00095 -0.00110 -0.00094 -0.00091 -0.00106 -0.00090 -0.00095 -0.00110 -0.00094 -0.00013 -0.00011 -0.00022 -0.00013 -0.00011 -0.00022 -0.00014 -0.00011 -0.00023 -0.00107 -0.00076 -0.00110 -0.00078 -0.00152 -0.00121 -0.00022 -0.00052 0.00053 0.00023 0.00039 0.00021 -0.00037 -0.00054 -0.00006 -0.00009 0.00024 0.00022 -0.00027 -0.00024 -0.00009 -0.00006 0.00019 0.00005 0.00022 0.00008 -0.00003 0.00011 -0.00005 0.00008 3.59198 2.94017 2.88591 2.09592 2.08951 2.78406 2.09244 2.09282 2.07922 2.07851 2.69483 2.69432 2.71643 2.33874 2.66465 2.06964 2.66494 2.06974 2.67409 2.07060 2.67396 2.07068 2.07037 1.98863 1.90376 1.90464 1.87261 1.91657 1.87408 1.97503 1.89854 1.89505 1.91440 1.91194 1.86560 1.93305 1.83425 1.82749 1.96037 1.96286 1.93695 2.07231 2.10282 2.10805 2.10266 2.07790 2.10262 2.10281 2.07815 2.10223 2.10045 2.08919 2.09354 2.10032 2.08938 2.09349 2.08781 2.09770 2.09767 3.12346 3.13234 3.13787 3.13218 1.05800 -3.09288 -1.06867 -1.03371 1.09860 3.12280 -3.07623 -0.94393 1.08028 1.14153 -0.90349 -3.10355 -3.03247 1.20570 -0.99436 -1.00092 -3.04593 1.03719 -1.63296 1.50786 2.52510 -0.61727 0.47742 -2.66495 -0.00045 3.13936 -3.14127 -0.00146 0.00025 -3.13987 3.14107 0.00094 0.00010 3.14134 -3.13969 0.00156 0.00030 -3.14118 3.14041 -0.00108 0.00046 3.14123 -3.14078 -0.00001 -0.00067 -3.14143 3.14082 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.007159 0.001716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.546493e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 4 3 4 13 14 6 15 16 17 18 7 8 12 12 9 19 10 20 11 21 11 22 23 1.9007 1.5559 1.5271 1.1091 1.1057 1.4733 1.1073 1.1075 1.1003 1.0999 1.4261 1.4258 1.4375 1.2376 1.4101 1.0952 1.4102 1.0953 1.4151 1.0957 1.415 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 3 4 4 13 2 2 2 6 6 15 1 1 1 2 2 17 7 7 8 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 13 14 13 14 14 6 15 16 15 16 16 2 17 18 17 18 18 8 12 12 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23 113.9339 109.078 109.1297 107.297 109.8137 107.3739 113.1617 108.783 108.5778 109.6905 109.5467 106.881 110.7526 105.0967 104.7149 112.3229 112.4598 110.9749 118.7345 120.4857 120.7797 120.4733 119.0556 120.471 120.4829 119.0693 120.4477 120.3467 119.7028 119.9505 120.3393 119.7131 119.9476 119.6232 120.1895 120.1873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 3 5 3 6 12 6 12 6 12 17 19 17 -1 -1 -2 179.0037 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 179.5016 179.7758 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 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 15 15 16 16 8 8 12 12 7 7 12 12 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 7 8 7 8 7 8 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 60.6736 -177.1459 -61.1766 -59.1748 63.0057 178.975 -176.2005 -54.02 61.9493 65.4121 -51.76 -177.8076 -173.74 69.0878 -56.9598 -57.3405 -174.5126 59.4398 -93.5004 86.4373 144.7403 -35.3221 27.4417 -152.6207 -0.0133 179.9018 -180.0116 -0.0965 -0.0076 -179.9135 179.9908 0.0849 0.0092 179.9906 -179.9047 0.0768 0.0326 -179.9629 179.9372 -0.0583 0.0157 179.9762 -179.9657 -0.0052 -0.0366 -179.9971 179.9589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.5707 AuxInfo=1/0/N:11,3,9,10,6,2,7,8,12,4,5,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.2,7.3,8.3,9.2,11.3/rA:23ClCCCC3C2C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;s1s2;;s3;s5;s5;s7;s8;s9s10;s5s6;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.715889 0.000000 3.270504 1.539052 0.000000 1.798858 1.520498 2.544486 0.000000 6.250548 4.865095 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-0.11398 0.08945 0.05218 -0.05785 -1.25897 -0.03972 -0.09722 0.55536 -0.00558 -0.86413 -0.11411 0.42177 -0.46922 -0.56639 0.24591 -0.01571 -0.10993 -0.76219 -2.15227 -0.63721 -0.63077 0.20543 -0.26619 -0.33034 3.61407 -0.25012 0.03165 0.29011 -2.40653 0.00263 -0.00274 0.00468 0.00303 -0.07636 0.10488 -0.04213 -0.00065 -0.09316 0.03948 0.00033 0.00039 0.06594 -0.02805 -0.07300 0.00054 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 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 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 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|23 H 1S|2S 0.74381 1.22407 0.97353 1.01251 1.07914 0.92184 1.79478 1.79767 1.79623 0.22814 0.22792 0.22799 0.82042 0.85671 0.83904 0.79520 0.86741 0.82360 1.17430 0.81427 0.72709 0.60475 0.91795 0.86789 0.87306 0.18813 0.08409 0.11982 1.17420 0.81426 0.72457 0.64605 0.86077 0.94275 0.90171 0.07652 0.20659 0.11587 1.17437 0.81415 0.73067 0.76774 0.87935 0.86571 0.88304 0.20373 0.12835 0.17593 1.17429 0.81393 0.76083 0.38889 0.89928 0.91828 0.82487 -0.05118 -0.19757 0.11920 1.17447 0.81383 0.75178 0.26611 0.95672 0.80945 0.80703 -0.04254 0.20056 0.17271 1.17437 0.81399 0.75337 0.54647 0.92714 0.90121 0.79423 0.11229 0.15373 0.23081 1.17437 0.81399 0.75340 0.54510 0.91883 0.91360 0.79040 0.08005 0.20185 0.21775 1.17439 0.81413 0.75617 0.51172 0.91773 0.91614 0.78857 0.00104 0.14343 0.20031 1.17439 0.81414 0.75609 0.51146 0.92283 0.90821 0.79149 0.04628 0.07517 0.22395 1.17439 0.81414 0.75558 0.52303 0.93666 0.89524 0.78814 0.15193 0.01687 0.19342 1.17440 0.81362 0.74827 0.31698 0.96044 0.83090 0.81764 0.03390 0.22078 0.22231 0.50917 0.26882 0.50926 0.25318 0.50464 0.25610 0.50008 0.25090 0.50712 0.20932 0.51090 0.22023 0.51750 0.22957 0.51789 0.23135 0.51900 0.24859 0.51912 0.24903 0.51926 0.24709 1.0295 1.3242 -1.0206 1.9634 -76.8223 -74.6859 -77.2200 -8.8290 0.7304 -2.7862 -0.5796 1.5568 -0.9772 -8.8290 0.7304 -2.7862 207.3207 32.7437 10.1924 55.6620 42.3537 -11.2715 23.2797 10.1163 6.8278 -8.8063 -4961.7437 -558.1906 -261.2407 -303.1823 -84.3063 -143.1359 -4.3440 -36.8940 14.0792 -899.6712 -832.0394 -134.4697 -26.1466 -25.2710 -30.4380 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.5707 AuxInfo=1/0/N:11,3,9,10,6,2,7,8,12,4,5,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.2,7.3,8.3,9.2,11.3/rA:23ClCCCC3C2C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;s1s2;;s3;s5;s5;s7;s8;s9s10;s5s6;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828752 0.000000 3.331239 1.555860 0.000000 1.900706 1.527139 2.584699 0.000000 5.995819 4.960893 4.148175 5.055364 0.000000 4.009044 2.528704 1.473258 3.085496 2.675037 0.000000 6.208031 5.800537 5.016835 5.582277 1.426063 3.610221 0.000000 7.216355 5.782732 5.036602 6.051439 1.425767 3.621932 2.453860 0.000000 7.536925 7.145863 6.394911 6.886693 2.462030 4.960406 1.410092 2.826828 0.000000 8.384695 7.131700 6.410533 7.271298 2.462015 4.969062 2.826954 1.410233 2.446249 0.000000 8.531025 7.731057 6.996344 7.640017 2.848252 5.523251 2.450932 2.450895 1.415076 1.414997 0.000000 4.847975 3.609268 2.710755 3.892058 1.437479 1.237604 2.485953 2.489335 3.776487 3.778862 4.285728 0.000000 3.798046 1.109098 2.186056 2.137625 4.905852 2.778052 5.908603 5.486185 7.166568 6.823853 7.568606 3.670253 0.000000 2.979688 1.105750 2.184251 2.167857 6.008536 3.462430 6.845074 6.813172 8.208596 8.182316 8.805773 4.620563 1.784711 0.000000 4.273036 2.180884 1.107303 3.518657 4.648928 2.120362 5.675849 5.317049 7.002926 6.716433 7.455730 3.260726 2.524947 2.465371 0.000000 2.874372 2.178322 1.107466 2.833617 4.636320 2.118666 5.262768 5.697557 6.666836 7.014197 7.435718 3.254769 3.091821 2.513885 1.778989 0.000000 2.431607 2.195281 2.811322 1.100298 4.212557 2.745578 4.627066 5.251746 5.882213 6.384055 6.659373 3.235870 2.561784 3.099674 3.838316 3.129008 0.000000 2.425806 2.196671 3.548693 1.099905 5.902204 4.080645 6.425134 6.799831 7.660967 7.977185 8.364248 4.822996 2.483149 2.536241 4.361480 3.849314 1.812972 0.000000 5.520176 5.585432 4.818941 5.195027 2.179481 3.572074 1.095198 3.443959 2.180386 3.922133 3.445629 2.701915 5.883540 6.578384 5.606215 4.857034 4.262294 6.071005 0.000000 7.378626 5.552970 4.855702 6.054404 2.179409 3.593403 3.444152 1.095252 3.922062 2.180310 3.445494 2.707807 5.108456 6.519811 4.944685 5.659771 5.394113 6.755314 4.344991 0.000000 7.932236 7.885441 7.155399 7.476701 3.452268 5.774732 2.172578 3.922539 1.095712 3.440018 2.179730 4.656168 7.993047 8.932500 7.834394 7.305895 6.450519 8.234246 2.508408 5.017771 0.000000 9.322329 7.862689 7.180240 8.098018 3.452297 5.787986 3.922710 2.172853 3.440052 1.095756 2.179664 4.659638 7.441112 8.889615 7.375241 7.862632 7.249030 8.751637 5.017885 2.508385 4.346739 0.000000 9.553361 8.809934 8.091919 8.678360 3.943843 6.618835 3.443306 3.443298 2.182195 2.182101 1.095591 5.381319 8.624536 9.889542 8.542662 8.521129 7.674768 9.369872 4.351195 4.351034 2.513044 2.512902 0.000000 1.8692796 0.2791230 0.2555074 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= 143 143 143 144 144 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4336 LenP2D= 14535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.13D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 143 143 143 143 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.908338985379 -884.977875392384 -0.069536407005 -885.083720311563 -0.105844919179 -885.086758967959 -0.003038656395 -885.090571014715 -0.003812046756 -885.091350150516 -0.000779135801 -885.091376285327 -0.000026134811 -885.091384183416 -0.000007898090 -885.091378830753 0.000005352663 -885.091378885426 -0.000000054673 -885.091378895153 -0.000000009727 -885.091378975810 -0.000000080657 -885.091378982803 -0.000000006993 -885.091378983708 -0.000000000905 -885.091378983767 -0.000000000059 -885.091378983765 0.000000000001 -885.091378984 16 8.820281070737e+02 -3.397653745661e+03 9.716246050792e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.05043937e-01 5.20987915e-01 -4.01539557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.022091700 -0.021834360 0.018380806 -0.004822251 0.011152799 -0.005151677 -0.015811588 0.006640821 0.015343411 0.018213749 0.009862370 -0.023114292 -0.006578912 0.001321618 0.000720001 -0.032102433 0.005900725 0.007818201 -0.000104068 -0.006866702 0.002937337 0.001801010 0.006300503 -0.003113135 0.002559004 -0.009340174 0.003440703 0.004841578 0.007843514 -0.004410052 0.010946649 -0.002203417 -0.001684471 0.037856462 -0.007682959 -0.006174661 0.001030034 -0.002210918 0.001633901 0.000838646 -0.003166897 -0.001076172 0.000195158 -0.003115736 -0.002784742 0.000636585 0.003680165 -0.004678126 -0.002243718 0.003506143 0.000083921 0.000777873 0.000762506 0.002583286 -0.003142471 -0.002185995 0.001669364 -0.002514093 0.003523339 -0.000901079 0.001878358 -0.004004268 0.001243548 0.002859501 0.003113934 -0.002008695 0.004976627 -0.000997013 -0.000757379 0.037856462 0.009572983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.094996426694 -885.100007068008 -0.005010641313 -885.100018098910 -0.000011030903 -885.100020040880 -0.000001941969 -885.100026481118 -0.000006440238 -885.100012080473 0.000014400645 -885.100011890871 0.000000189602 -885.100012152634 -0.000000261763 -885.100012232341 -0.000000079707 -885.100012266601 -0.000000034260 -885.100012266901 -0.000000000300 -885.100012266929 -0.000000000028 -885.100012266942 -0.000000000013 -885.100012267 13 8.814135267128e+02 -3.384828412514e+03 9.656112272574e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -100.681396 -9.955609 -9.934561 -9.928254 -9.921044 -9.912364 -9.911915 -9.911821 -9.911534 -9.911361 -9.911268 -9.906570 -9.160094 -6.985628 -6.972441 -6.972108 -0.784087 -0.773962 -0.727412 -0.704156 -0.679661 -0.661881 -0.624116 -0.563870 -0.549863 -0.542253 -0.485697 -0.444304 -0.432098 -0.428867 -0.409010 -0.407359 -0.388560 -0.377964 -0.369041 -0.346713 -0.340185 -0.335556 -0.318612 -0.316012 -0.308252 -0.270752 -0.250455 -0.247578 -0.231479 -0.229927 -0.204233 -0.061458 -0.041724 -0.024958 0.016138 0.039951 0.083298 0.097065 0.103023 0.105527 0.122317 0.125692 0.131226 0.139419 0.146549 0.151589 0.157582 0.167558 0.171509 0.184363 0.206118 0.210694 0.213942 0.218668 0.235181 0.258642 0.260333 0.271987 0.274048 0.283018 0.288073 0.307554 0.311567 0.314703 0.329014 0.341078 0.349127 0.356127 0.363752 0.376004 0.383366 0.389421 0.398708 0.399756 0.410999 0.413064 0.435117 0.440303 0.464279 0.472008 0.501106 0.511272 0.559159 0.575815 0.591642 0.604973 0.615007 0.621993 0.635286 0.651145 0.688462 0.712086 0.741171 0.758337 0.772896 0.827484 0.876036 0.902468 0.910903 0.918764 0.921759 0.937400 0.955766 0.970415 1.041575 1.089800 1.094628 1.097774 1.110637 1.123648 1.141738 1.150459 1.209163 1.229979 1.252296 1.296599 1.323276 1.471812 5.908812 5.917362 5.935053 8.654998 22.285575 22.443803 22.497481 22.547027 22.571167 22.601662 22.631539 22.673537 22.677817 22.765124 22.844241 217.526457 137.017165 15.958329 15.955357 15.957910 15.958152 15.954711 15.955183 15.955378 15.956257 15.951140 15.956205 15.953224 21.398252 20.479994 20.497075 20.497596 1.504258 2.005704 1.964995 1.723169 1.611515 1.881338 1.750977 1.570149 1.452967 1.538087 1.140547 1.175880 1.068476 1.212178 1.316976 1.265802 1.284340 1.186178 1.517187 1.202202 1.207001 1.068444 1.490638 1.467924 1.343406 1.117462 2.297324 2.286706 1.133949 1.266320 1.252735 1.415044 1.375629 2.382325 1.504428 1.540673 1.228970 1.055937 1.329123 1.238636 1.365727 1.123642 1.091960 1.133575 1.224061 1.505022 1.250495 1.165134 1.419509 1.349810 1.298395 1.131326 1.159961 1.436599 0.984108 1.265426 1.164509 1.322333 1.373160 1.311546 1.375169 1.433755 1.519008 1.671826 1.308523 1.384743 1.948032 1.894693 1.463634 1.342862 1.566507 1.569789 2.384064 1.878357 1.915337 1.734637 2.247782 2.167446 1.828867 1.512522 1.706051 1.637610 2.421609 2.176449 2.436138 1.993928 3.059119 2.209500 2.540228 2.137718 2.439217 3.214477 2.905229 2.188014 2.344055 2.885826 3.023881 3.072047 2.889517 3.093755 3.242807 3.028977 2.967005 3.409362 3.075461 2.764516 2.829986 2.778094 2.747906 3.092577 2.736538 2.536603 2.699508 2.834339 3.174497 2.649832 2.708991 2.887118 16.521793 16.546043 16.543880 34.754061 57.399386 57.397303 57.405641 57.405811 57.402996 57.390082 57.381247 57.396392 57.380053 57.380549 57.442795 561.695664 8.814135267128D+02 PT1496S 2018-03-29T18:45:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl C C C C C C C C C C C H H H H H H H H H H H -0.030019 -0.371348 -0.463289 -0.623048 0.349165 0.089869 -0.407612 -0.409339 -0.223630 -0.224001 -0.249393 -0.139242 0.222011 0.237559 0.239258 0.249020 0.283562 0.268879 0.252928 0.250757 0.232414 0.231852 0.233646 0.00000 -9.91236 -9.91192 -9.91182 -9.91153 -9.91136 -9.91127 -9.90657 -9.16009 -6.98563 -6.97244 -6.97211 -0.78409 -0.77396 -0.72741 -0.70416 -0.67966 -0.66188 -0.62412 -0.56387 -0.54986 -0.54225 -0.48570 -0.44430 -0.43210 -0.42887 -0.40901 -0.40736 -0.38856 -0.37796 -0.36904 -0.34671 -0.34018 -0.33556 -0.31861 -0.31601 -0.30825 -0.27075 -0.25046 -0.24758 -0.23148 -0.22993 -0.20423 -0.06146 -0.04172 -0.02496 0.01614 0.03995 0.08330 0.09707 0.10302 0.10553 0.12232 0.12569 0.13123 0.13942 0.14655 0.15159 0.15758 0.16756 0.17151 0.18436 0.20612 0.21069 0.21394 0.21867 0.23518 0.25864 0.26033 0.27199 0.27405 0.28302 0.28807 0.30755 0.31157 0.31470 0.32901 0.34108 0.34913 0.35613 0.36375 0.37600 0.38337 0.38942 0.39871 0.39976 0.41100 0.41306 0.43512 0.44030 0.46428 0.47201 0.50111 0.51127 0.55916 0.57582 0.59164 0.60497 0.61501 0.62199 0.63529 0.65115 0.68846 0.71209 0.74117 0.75834 0.77290 0.82748 0.87604 0.90247 0.91090 0.91876 0.92176 0.93740 0.95577 0.97042 1.04158 1.08980 1.09463 1.09777 1.11064 1.12365 1.14174 1.15046 1.20916 1.22998 1.25230 1.29660 1.32328 1.47181 5.90881 5.91736 5.93505 8.65500 22.28557 22.44380 22.49748 22.54703 22.57117 22.60166 22.63154 22.67354 22.67782 22.76512 22.84424 217.52646 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 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 -100.68140 -9.95561 -9.93456 -9.92825 -9.92104 -9.91236 -9.91192 -9.91182 -9.91153 -9.91136 -9.91127 -9.90657 -9.16009 -6.98563 -6.97244 -6.97211 -0.78409 -0.77396 -0.72741 -0.70416 -0.67966 -0.66188 -0.62412 -0.56387 -0.54986 -0.54225 -0.48570 -0.44430 -0.43210 -0.42887 -0.40901 -0.40736 -0.38856 -0.37796 -0.36904 -0.34671 -0.34018 -0.33556 -0.31861 -0.31601 -0.30825 -0.27075 -0.25046 -0.24758 -0.23148 -0.22993 -0.20423 -0.06146 -0.04172 -0.02496 0.01614 0.03995 0.08330 0.09707 0.10302 0.10553 0.12232 0.12569 0.13123 0.13942 0.14655 0.15159 0.15758 0.16756 0.17151 0.18436 0.20612 0.21069 0.21394 0.21867 0.23518 0.25864 0.26033 0.27199 0.27405 0.28302 0.28807 0.30755 0.31157 0.31470 0.32901 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-0.69682 0.45540 0.13957 0.58743 3.43838 0.83103 0.00842 0.46765 -2.37986 0.00354 -0.00229 0.00597 0.00711 -0.07394 0.10457 -0.04063 -0.00091 -0.08112 0.03473 -0.00311 0.00241 0.06939 -0.03465 -0.06129 0.00136 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 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 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 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|23 H 1S|2S 0.74382 1.22405 0.97382 1.01266 1.07871 0.93095 1.79875 1.79461 1.79415 0.22827 0.22851 0.22851 0.86552 0.81335 0.80817 0.90986 0.84298 0.81147 1.17432 0.81428 0.72842 0.60495 0.91556 0.86224 0.87628 0.17438 0.07186 0.13398 1.17424 0.81427 0.72610 0.64885 0.84203 0.94445 0.90291 0.07942 0.19396 0.13010 1.17448 0.81411 0.73428 0.77378 0.92337 0.82050 0.83295 0.23881 0.10529 0.15625 1.17434 0.81398 0.75837 0.41992 0.88632 0.91841 0.81073 -0.06244 -0.21634 0.15914 1.17452 0.81391 0.75100 0.32430 0.93707 0.80067 0.79749 -0.04705 0.20275 0.17911 1.17441 0.81401 0.75337 0.56019 0.92297 0.90379 0.77582 0.11547 0.13740 0.23557 1.17441 0.81401 0.75320 0.55932 0.90951 0.92018 0.77326 0.06808 0.19532 0.22751 1.17442 0.81416 0.75589 0.52275 0.90884 0.92351 0.77247 -0.00618 0.13587 0.21787 1.17442 0.81416 0.75577 0.52251 0.91707 0.91277 0.77507 0.05721 0.05659 0.23464 1.17442 0.81417 0.75557 0.53583 0.93087 0.89828 0.77073 0.14531 0.00384 0.21559 1.17444 0.81371 0.74839 0.35412 0.94346 0.82361 0.80788 0.01415 0.23199 0.22621 0.50876 0.27235 0.51072 0.25433 0.50786 0.25241 0.50395 0.24155 0.50877 0.20648 0.51201 0.22215 0.51438 0.23632 0.51476 0.24000 0.51571 0.25509 0.51581 0.25590 0.51572 0.25404 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl C C C C C C C C C C C H H H H H H H H H H H -0.088159 -0.356267 -0.456315 -0.573823 0.337581 0.066223 -0.393000 -0.394794 -0.219589 -0.220214 -0.244633 -0.137962 0.218892 0.234952 0.239729 0.254507 0.284751 0.265837 0.249302 0.245243 0.229206 0.228297 0.230237 0.00000 3.04936226e-01 6.81685663e-01 -5.29383771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7751 1.7327 -1.3456 2.3267 -73.2571 -75.2125 -78.1480 -10.3753 2.0482 -1.7307 2.2821 0.3267 -2.6088 -10.3753 2.0482 -1.7307 175.2605 42.7130 3.2796 56.7477 50.9430 -20.8918 16.2938 12.1157 4.0418 -9.0924 -4628.7654 -667.9897 -238.7109 -333.0403 -7.7700 -173.8675 -4.2137 6.7444 14.2584 -893.6354 -800.6835 -152.9378 -10.8823 -11.7229 -34.4752 0 -885.1000123 3.578E-9 1.762E-5 1.6966805,0.2428787,-1.9395592,-7.7137723,1.5228201,-1.2867129 C01 [X(C11H11Cl1)] 0.3049362 0.6816857 -0.5293838 @ -0.000007417 -0.000021614 0.000017789 -0.000011691 -0.000004629 -0.000008954 -0.000017532 0.000030761 0.000048720 0.000024070 0.000013699 -0.000051471 -0.000015481 -0.000057625 -0.000050509 -0.000008343 0.000020598 0.000004971 0.000010013 0.000018615 -0.000008983 0.000020153 0.000013865 0.000027090 -0.000008599 0.000007261 0.000002885 -0.000004276 -0.000001606 0.000002946 -0.000009009 -0.000011513 0.000002334 0.000025212 0.000016766 0.000014396 0.000006899 0.000003223 -0.000009977 0.000019216 -0.000013291 -0.000001822 0.000016296 -0.000013047 -0.000026397 -0.000009771 -0.000013057 -0.000000712 -0.000015842 0.000015109 0.000014692 -0.000007224 0.000000819 0.000013470 -0.000004600 -0.000000651 0.000011614 -0.000003450 0.000003637 -0.000002333 -0.000002891 -0.000002012 0.000003087 0.000001193 -0.000001858 -0.000005438 0.000003073 -0.000003450 0.000002603 167.5707 AuxInfo=1/0/N:11,3,9,10,6,2,7,8,12,4,5,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.2,7.3,8.3,9.2,11.3/rA:23ClCCCC3C2C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;s1s2;;s3;s5;s5;s7;s8;s9s10;s5s6;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000284516 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H11Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.5707 0 1 AuxInfo=1/0/N:11,3,9,10,6,2,7,8,12,4,5,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.2,7.3,8.3,9.2,11.3/rA:23ClCCCC3C2C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;s1s2;;s3;s5;s5;s7;s8;s9s10;s5s6;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12191.inp" -scrdir="/scratch/" chk=000284516-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000105 0.000032 0.109385 0.035452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.219262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 652.7036109153 150 344 150 47 47 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.5707 AuxInfo=1/0/N:11,3,9,10,6,2,7,8,12,4,5,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.2,7.3,8.3,9.2,11.3/rA:23ClCCCC3C2C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;s1s2;;s3;s5;s5;s7;s8;s9s10;s5s6;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828753 0.000000 3.331239 1.555860 0.000000 1.900706 1.527139 2.584699 0.000000 5.995820 4.960894 4.148174 5.055364 0.000000 4.009044 2.528705 1.473258 3.085497 2.675037 0.000000 6.208031 5.800537 5.016835 5.582278 1.426062 3.610221 0.000000 7.216356 5.782733 5.036603 6.051440 1.425767 3.621932 2.453860 0.000000 7.536926 7.145864 6.394912 6.886693 2.462031 4.960407 1.410092 2.826827 0.000000 8.384695 7.131700 6.410534 7.271298 2.462015 4.969062 2.826954 1.410233 2.446250 0.000000 8.531026 7.731057 6.996344 7.640017 2.848253 5.523251 2.450931 2.450894 1.415076 1.414998 0.000000 4.847975 3.609268 2.710755 3.892058 1.437479 1.237603 2.485953 2.489335 3.776488 3.778863 4.285729 0.000000 3.798047 1.109098 2.186057 2.137625 4.905852 2.778053 5.908603 5.486186 7.166568 6.823853 7.568606 3.670253 0.000000 2.979688 1.105750 2.184252 2.167857 6.008536 3.462431 6.845075 6.813173 8.208597 8.182317 8.805773 4.620564 1.784712 0.000000 4.273036 2.180883 1.107303 3.518657 4.648928 2.120361 5.675849 5.317049 7.002926 6.716433 7.455730 3.260726 2.524947 2.465370 0.000000 2.874372 2.178323 1.107466 2.833617 4.636319 2.118666 5.262768 5.697557 6.666836 7.014197 7.435717 3.254768 3.091822 2.513886 1.778989 0.000000 2.431606 2.195281 2.811322 1.100297 4.212557 2.745579 4.627066 5.251746 5.882214 6.384056 6.659373 3.235871 2.561785 3.099674 3.838315 3.129008 0.000000 2.425806 2.196671 3.548694 1.099905 5.902203 4.080645 6.425134 6.799831 7.660967 7.977185 8.364248 4.822995 2.483149 2.536242 4.361479 3.849314 1.812971 0.000000 5.520176 5.585433 4.818941 5.195027 2.179480 3.572074 1.095198 3.443958 2.180386 3.922132 3.445628 2.701916 5.883540 6.578385 5.606215 4.857033 4.262295 6.071004 0.000000 7.378627 5.552970 4.855702 6.054404 2.179409 3.593403 3.444152 1.095253 3.922063 2.180311 3.445495 2.707807 5.108456 6.519811 4.944685 5.659770 5.394113 6.755314 4.344991 0.000000 7.932237 7.885442 7.155399 7.476702 3.452269 5.774732 2.172579 3.922539 1.095712 3.440019 2.179730 4.656169 7.993047 8.932500 7.834394 7.305894 6.450519 8.234245 2.508408 5.017771 0.000000 9.322330 7.862690 7.180241 8.098018 3.452297 5.787986 3.922709 2.172853 3.440052 1.095756 2.179664 4.659639 7.441112 8.889616 7.375241 7.862631 7.249030 8.751637 5.017884 2.508385 4.346740 0.000000 9.553361 8.809934 8.091919 8.678360 3.943843 6.618835 3.443305 3.443297 2.182195 2.182101 1.095591 5.381319 8.624536 9.889542 8.542662 8.521128 7.674768 9.369871 4.351194 4.351035 2.513043 2.512903 0.000000 C11H11Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.5707 AuxInfo=1/0/N:11,3,9,10,6,2,7,8,12,4,5,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,5.2,7.3,8.3,9.2,11.3/rA:23ClCCCC3C2C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;s1s2;;s3;s5;s5;s7;s8;s9s10;s5s6;s2;s2;s3;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8692793 0.2791229 0.2555074 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= 4851 NPrTT= 24155 LenC2= 4336 LenP2D= 14535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.13D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 143 143 143 143 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.931775696789 -884.993153284606 -0.061377587817 -885.089010319932 -0.095857035326 -885.093623938739 -0.004613618808 -885.099195510915 -0.005571572175 -885.099858517642 -0.000663006727 -885.099911450701 -0.000052933059 -885.099925166365 -0.000013715664 -885.099997048944 -0.000071882579 -885.099997086859 -0.000000037915 -885.099997140828 -0.000000053969 -885.099997214338 -0.000000073510 -885.099997221319 -0.000000006981 -885.099997221952 -0.000000000633 -885.099997222055 -0.000000000103 -885.099997222084 -0.000000000029 -885.099997222 16 8.814134865633e+02 -3.384828151869e+03 9.656110571685e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 4.26D+02 1.62D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.36D+02 3.21D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 8.06D-01 9.09D-02. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 5.26D-04 1.96D-03. 45 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 8.73D-08 3.28D-05. 5 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 4.13D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 8.02D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.832 14.582 119.750 19.380 -9.014 74.514 355.436 34.517 230.006 54.549 -25.860 120.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT693.600S 2018-03-29T18:48:28.000+02:00 -100.68140 -9.95561 -9.93456 -9.92824 -9.92104 -9.91237 -9.91192 -9.91182 -9.91154 -9.91136 -9.91127 -9.90657 -9.16010 -6.98563 -6.97245 -6.97211 -0.78409 -0.77396 -0.72741 -0.70416 -0.67966 -0.66188 -0.62412 -0.56387 -0.54987 -0.54225 -0.48570 -0.44430 -0.43209 -0.42887 -0.40901 -0.40736 -0.38856 -0.37796 -0.36904 -0.34671 -0.34019 -0.33556 -0.31861 -0.31601 -0.30825 -0.27075 -0.25046 -0.24758 -0.23148 -0.22993 -0.20423 -0.06146 -0.04173 -0.02496 0.01614 0.03995 0.08329 0.09706 0.10302 0.10552 0.12232 0.12569 0.13122 0.13942 0.14655 0.15159 0.15758 0.16756 0.17151 0.18436 0.20612 0.21069 0.21394 0.21866 0.23518 0.25864 0.26032 0.27197 0.27404 0.28301 0.28807 0.30756 0.31157 0.31470 0.32902 0.34110 0.34914 0.35613 0.36374 0.37590 0.38337 0.38941 0.39871 0.39976 0.41101 0.41307 0.43512 0.44030 0.46426 0.47203 0.50111 0.51126 0.55913 0.57583 0.59164 0.60497 0.61502 0.62202 0.63529 0.65113 0.68846 0.71210 0.74119 0.75836 0.77290 0.82750 0.87603 0.90247 0.91091 0.91877 0.92175 0.93741 0.95577 0.97042 1.04158 1.08980 1.09463 1.09776 1.11064 1.12363 1.14174 1.15046 1.20914 1.22997 1.25230 1.29661 1.32327 1.47182 5.90882 5.91737 5.93506 8.65499 22.28557 22.44380 22.49748 22.54702 22.57117 22.60166 22.63154 22.67353 22.67782 22.76512 22.84424 217.52645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl C C C C C C C C C C C H H H H H H H H H H H -0.088171 -0.356284 -0.456210 -0.573825 0.337567 0.066256 -0.393056 -0.394757 -0.219586 -0.220220 -0.244644 -0.137984 0.218881 0.234942 0.239711 0.254470 0.284752 0.265850 0.249319 0.245234 0.229203 0.228306 0.230245 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl C C C C C C C C C C C -0.088171 0.097540 0.037971 -0.023222 0.337567 0.066256 -0.143737 -0.149524 0.009617 0.008086 -0.014399 -0.137984 0.00000 3.49856885e-01 -6.95939338e-01 4.80825086e-01 1.97832434e+02 1.45817862e+01 1.19750232e+02 1.93802741e+01 -9.01376146e+00 7.45142846e+01 -14.6434 -0.0028 -0.0014 -0.0006 2.9699 8.4502 15.7282 25.7745 55.3225 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7534 25.3855 55.1339 78.6811 131.7249 163.0698 253.3563 292.9730 328.5169 382.9896 397.2268 402.5073 499.3013 518.7754 550.9655 602.9380 618.3842 691.3744 697.9185 774.6699 788.2755 853.5660 855.1161 928.2398 932.7011 980.2123 986.0883 989.8095 997.7785 1011.2204 1031.9959 1078.6168 1092.6059 1133.6124 1167.7365 1172.8272 1186.6133 1258.1678 1269.9294 1291.3421 1311.2195 1325.2428 1356.3174 1368.5060 1433.3454 1444.3487 1446.1104 1454.2132 1483.4277 1575.5301 1609.7210 2259.9617 2983.3487 2985.7759 3036.7383 3051.6487 3062.2247 3126.5918 3134.8797 3141.2561 3148.1338 3157.1168 3168.6398 4.0405 9.6196 3.8204 5.5680 3.8689 3.7025 3.0295 3.2589 3.6457 4.3808 3.0013 2.8394 6.8122 3.3467 3.9145 4.5861 6.5738 4.4413 1.8425 1.7480 1.5820 2.5578 1.3226 1.4497 2.2417 1.3820 5.2980 1.9347 1.3203 2.2464 1.8799 1.5992 2.7364 1.1174 1.1236 1.0550 1.1108 1.1936 2.2545 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