Gaussian 09 GINC-KIMIK2131 CBGUSER 000077594 EM64L-G09RevD.01 18-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 155.56 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31394.inp" -scrdir="/scratch/" chk=000077594.chk nprocshared=8 mem=31GB #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 000077594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 9 21 10 22 11 23 11 24 1.721 1.5377 1.5441 1.5441 1.5455 1.3723 1.3725 1.0964 1.0954 1.0965 1.0953 1.0964 1.0965 1.0973 1.0965 1.0964 1.3949 1.0845 1.3949 1.0823 1.3948 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 9 3 3 10 7 7 11 8 8 11 1 1 9 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 11 23 23 11 24 24 9 10 10 109.6555 109.6626 113.8613 109.1962 107.1767 107.1638 118.3467 118.3164 123.3368 111.076 112.4402 111.0903 106.8469 107.6612 107.4833 112.4469 111.0827 111.0972 106.8404 107.4826 107.6465 110.7334 111.9971 111.9965 106.5248 106.5298 108.7638 118.3295 122.9484 118.7221 118.3296 124.7835 116.887 120.0037 119.2065 120.7898 119.9997 119.2462 120.7541 119.9979 120.0014 120.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 21 21 3 3 22 22 7 7 23 23 8 8 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 1 10 1 10 1 9 1 9 59.9918 -119.937 -59.9019 120.1693 -179.9493 0.1219 177.5711 -62.746 57.7618 -62.2507 57.4322 177.94 53.5146 173.1974 -66.2947 62.7664 -177.5497 -57.75 -57.4074 62.2764 -177.9238 -173.1809 -53.4971 66.3027 179.96 -61.2945 61.2086 -58.5938 60.1517 -177.3452 58.5139 177.2594 -60.2375 -179.931 0.0398 -0.006 179.9647 179.9356 -0.0524 0.0107 -179.9774 0.0005 179.9856 -179.9715 0.0136 -0.0098 -179.9855 179.9792 0.0035 179.945 0.0 -0.0398 -179.9849 -179.9403 0.0047 0.035 179.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4384 LenP2D= 15230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.26D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00250 0.00267 0.01523 0.02157 0.02157 0.02157 0.02157 0.02219 0.02297 0.02322 0.02417 0.04936 0.05251 0.05373 0.05377 0.05504 0.05513 0.05547 0.05583 0.06417 0.13972 0.15178 0.15321 0.15671 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16077 0.16176 0.16508 0.16836 0.21379 0.22013 0.25000 0.26537 0.27189 0.28159 0.28178 0.30110 0.33085 0.33969 0.34040 0.34068 0.34080 0.34084 0.34087 0.34198 0.34249 0.34673 0.35155 0.35319 0.35434 0.36629 0.42571 0.43366 0.45387 0.46489 0.50313 0.52609 RFO step: Lambda=-2.02953771D-06. 1 2 0.00104009 0.00000049 0.00000038 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.45265 2.92411 2.94586 2.94583 2.92948 2.68984 2.68098 2.09047 2.08734 2.08864 2.08735 2.09047 2.08864 2.08853 2.08963 2.08963 2.66505 2.07127 2.67340 2.06690 2.66126 2.06729 2.65450 2.06745 1.90844 1.90851 1.96040 1.90794 1.88895 1.88895 2.09246 2.14416 2.04656 1.92290 1.95015 1.93497 1.88179 1.88990 1.88208 1.95017 1.92289 1.93500 1.88175 1.88208 1.88991 1.91032 1.95124 1.95123 1.87774 1.87776 1.89267 2.12914 2.09430 2.05975 2.12598 2.09671 2.06049 2.07172 2.10904 2.10243 2.07465 2.10618 2.10235 2.08128 2.08358 2.11832 1.04451 -2.09705 -1.04397 2.09765 -3.14135 0.00027 -3.13042 -1.03899 1.06099 -1.04159 1.04984 -3.13337 1.01220 3.10363 -1.07958 1.03888 3.13026 -1.06113 -1.04991 1.04148 3.13327 -3.10369 -1.01230 1.07948 -3.14156 -1.06284 1.06288 -1.03297 1.04575 -3.11172 1.03294 3.11167 -1.04580 -3.14155 0.00007 0.00002 -3.14155 3.14154 -0.00007 -0.00002 3.14155 0.00000 3.14158 3.14157 -0.00003 0.00001 -3.14158 -3.14157 0.00003 3.14157 -0.00002 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14158 0.00020 -0.00015 -0.00004 -0.00003 0.00016 -0.00040 -0.00029 -0.00003 0.00007 0.00004 0.00007 -0.00003 0.00004 -0.00002 0.00003 0.00003 0.00029 -0.00007 0.00030 -0.00008 -0.00004 0.00001 0.00001 0.00000 -0.00004 -0.00005 0.00006 0.00002 0.00000 0.00000 -0.00026 -0.00016 0.00042 -0.00002 0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00005 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00007 0.00007 -0.00003 -0.00003 -0.00005 -0.00018 0.00008 0.00010 -0.00020 0.00020 0.00001 -0.00005 0.00002 0.00003 -0.00007 0.00002 0.00005 -0.00006 -0.00003 0.00009 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00005 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00009 0.00013 0.00013 -0.00004 -0.00012 -0.00019 -0.00009 -0.00009 -0.00005 -0.00009 -0.00009 -0.00005 -0.00007 -0.00004 -0.00004 0.00005 -0.00006 0.00005 -0.00003 -0.00011 -0.00011 -0.00014 -0.00011 0.00027 0.00025 -0.00024 0.00007 -0.00017 -0.00017 0.00010 -0.00035 0.00025 0.00003 0.00013 0.00002 -0.00005 -0.00008 -0.00006 0.00013 0.00004 0.00002 -0.00005 -0.00006 -0.00008 0.00007 0.00001 0.00001 -0.00006 -0.00007 0.00004 -0.00014 0.00005 0.00010 -0.00009 0.00001 0.00008 -0.00013 0.00007 0.00006 -0.00016 0.00006 0.00010 -0.00014 -0.00013 0.00028 0.00021 0.00019 -0.00019 -0.00021 0.00001 0.00000 -0.00082 -0.00077 -0.00075 -0.00031 -0.00027 -0.00024 -0.00057 -0.00053 -0.00051 0.00075 0.00080 0.00074 0.00023 0.00028 0.00022 0.00050 0.00055 0.00049 0.00002 -0.00001 0.00005 0.00008 0.00005 0.00011 -0.00003 -0.00006 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00074 -0.00051 -0.00015 -0.00013 0.00065 -0.00090 -0.00065 -0.00009 0.00023 0.00011 0.00023 -0.00009 0.00011 -0.00008 0.00009 0.00009 0.00069 -0.00022 0.00074 -0.00028 -0.00009 0.00001 0.00005 -0.00001 -0.00067 -0.00069 0.00090 -0.00018 0.00031 0.00032 -0.00112 -0.00064 0.00176 -0.00016 0.00036 0.00005 -0.00012 -0.00003 -0.00012 0.00036 -0.00015 0.00005 -0.00011 -0.00012 -0.00003 -0.00040 0.00053 0.00053 -0.00035 -0.00034 -0.00003 -0.00095 0.00039 0.00055 -0.00099 0.00115 -0.00016 -0.00016 0.00006 0.00010 -0.00022 0.00005 0.00017 -0.00034 -0.00021 0.00055 -0.00109 -0.00107 -0.00005 -0.00003 -0.00057 -0.00056 0.00168 0.00165 0.00178 0.00032 0.00030 0.00043 0.00079 0.00076 0.00089 -0.00149 -0.00150 -0.00161 -0.00014 -0.00015 -0.00027 -0.00060 -0.00061 -0.00072 -0.00029 -0.00065 0.00007 -0.00035 -0.00072 0.00001 -0.00021 -0.00058 0.00014 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00126 -0.00061 -0.00002 0.00000 0.00061 -0.00103 -0.00084 -0.00018 0.00014 0.00007 0.00014 -0.00018 0.00007 -0.00015 0.00005 0.00005 0.00074 -0.00029 0.00079 -0.00031 -0.00020 -0.00010 -0.00009 -0.00012 -0.00041 -0.00044 0.00066 -0.00011 0.00014 0.00015 -0.00102 -0.00100 0.00202 -0.00013 0.00049 0.00007 -0.00017 -0.00010 -0.00018 0.00048 -0.00011 0.00006 -0.00016 -0.00018 -0.00011 -0.00033 0.00054 0.00054 -0.00041 -0.00041 0.00001 -0.00109 0.00044 0.00065 -0.00109 0.00117 -0.00008 -0.00029 0.00013 0.00016 -0.00038 0.00011 0.00027 -0.00048 -0.00034 0.00083 -0.00088 -0.00088 -0.00024 -0.00024 -0.00056 -0.00056 0.00086 0.00087 0.00103 0.00001 0.00003 0.00018 0.00021 0.00023 0.00038 -0.00073 -0.00070 -0.00087 0.00009 0.00013 -0.00005 -0.00010 -0.00006 -0.00024 -0.00027 -0.00066 0.00012 -0.00027 -0.00067 0.00012 -0.00024 -0.00064 0.00015 -0.00001 -0.00004 -0.00001 -0.00004 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 3.45391 2.92350 2.94584 2.94583 2.93009 2.68882 2.68014 2.09029 2.08748 2.08871 2.08749 2.09029 2.08870 2.08838 2.08967 2.08968 2.66579 2.07099 2.67419 2.06660 2.66106 2.06719 2.65441 2.06734 1.90803 1.90807 1.96106 1.90783 1.88908 1.88910 2.09144 2.14317 2.04857 1.92277 1.95064 1.93504 1.88161 1.88980 1.88190 1.95066 1.92277 1.93506 1.88159 1.88190 1.88979 1.90999 1.95177 1.95177 1.87733 1.87735 1.89268 2.12805 2.09474 2.06040 2.12490 2.09788 2.06041 2.07143 2.10917 2.10259 2.07427 2.10629 2.10262 2.08080 2.08323 2.11915 1.04363 -2.09793 -1.04421 2.09742 3.14128 -0.00029 -3.12956 -1.03812 1.06202 -1.04158 1.04987 -3.13318 1.01241 3.10386 -1.07920 1.03814 3.12957 -1.06201 -1.04982 1.04161 3.13322 -3.10379 -1.01237 1.07924 3.14136 -1.06350 1.06300 -1.03324 1.04508 -3.11160 1.03270 3.11103 -1.04565 -3.14156 0.00003 0.00000 3.14159 3.14157 -0.00006 0.00000 3.14157 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14158 -3.14157 0.00002 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000091 0.003765 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.172819e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 4 5 6 7 8 12 13 14 15 16 17 18 19 20 9 21 10 22 11 23 11 24 1.8271 1.5474 1.5589 1.5589 1.5502 1.4234 1.4187 1.1062 1.1046 1.1053 1.1046 1.1062 1.1053 1.1052 1.1058 1.1058 1.4103 1.0961 1.4147 1.0938 1.4083 1.094 1.4047 1.094 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 5 2 2 7 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 9 3 3 10 7 7 11 8 8 11 1 1 9 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 6 5 6 6 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 11 23 23 11 24 24 9 10 10 109.3455 109.3496 112.3224 109.3169 108.2286 108.2289 119.8894 122.8515 117.2591 110.1742 111.7355 110.8656 107.8183 108.2834 107.8354 111.7366 110.1733 110.8671 107.8164 107.8353 108.2836 109.4532 111.7976 111.7972 107.5866 107.5877 108.4421 121.9905 119.9945 118.0149 121.81 120.1329 118.0572 118.7007 120.8389 120.4605 118.8687 120.6754 120.4559 119.2487 119.3802 121.3711 -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 = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 21 21 3 3 22 22 7 7 23 23 8 8 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 1 10 1 10 1 9 1 59.8461 -120.1523 -59.8149 120.1868 180.014 0.0157 -179.3598 -59.5298 60.7903 -59.6787 60.1514 -179.5286 57.9946 177.8247 -61.8553 59.5232 179.351 -60.7985 -60.1554 59.6724 179.5229 -177.8285 -58.0008 61.8498 180.0018 -60.8961 60.8986 -59.1849 59.9172 -178.2882 59.1833 178.2854 -59.9199 -179.9975 0.0038 0.0009 180.0022 179.997 -0.0039 -0.0014 179.9977 0.0002 179.9994 -180.001 -0.0019 0.0007 180.0007 -179.9985 0.0015 179.999 -0.001 -0.0002 179.9998 -179.9994 0.0006 0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.56 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.002303 0.000000 4.464603 1.537701 0.000000 6.680787 1.544101 2.519142 0.000000 6.683266 1.544080 2.519236 2.517203 0.000000 6.776317 1.545531 2.583785 2.486453 2.486229 0.000000 4.000067 2.500322 1.372304 3.025447 3.024791 3.846026 0.000000 4.000069 2.500075 1.372479 3.558340 3.560157 2.821398 2.416001 0.000000 2.703273 3.782063 2.376074 4.318746 4.319206 4.958559 1.394901 2.789683 0.000000 2.703320 3.781930 2.376224 4.707480 4.709642 4.213811 2.789768 1.394901 2.415901 0.000000 1.721002 4.281302 2.743602 5.015458 5.017066 5.105819 2.416011 2.415962 1.394816 1.394817 0.000000 7.758848 2.191804 3.483399 1.096422 2.786965 2.676859 4.052907 4.451759 5.383268 5.689643 6.078832 0.000000 6.600989 2.208062 2.815508 1.095431 2.768153 3.467629 2.793170 4.050334 4.058953 5.007859 5.011306 1.760192 0.000000 6.516515 2.192059 2.755815 1.096520 3.484198 2.783673 3.323310 3.503031 4.413160 4.550103 4.930043 1.770308 1.767497 0.000000 6.603962 2.208053 2.815847 2.768015 1.095334 3.467400 2.792793 4.052220 4.059847 5.010267 5.013338 3.129295 2.567304 3.778743 0.000000 7.761005 2.191823 3.483454 2.787245 1.096359 2.676519 4.052470 4.453151 5.383682 5.691388 6.080160 2.608403 3.129933 3.803666 1.759991 0.000000 6.520782 2.192146 2.755958 3.484274 1.096546 2.783587 3.322148 3.506269 4.413783 4.553953 4.932769 3.803550 3.778807 4.345106 1.767433 1.770113 0.000000 7.840680 2.189397 3.528499 2.713616 2.712682 1.097286 4.674340 3.912278 5.890802 5.306460 6.152715 2.439219 3.705143 3.134195 3.704250 2.438051 3.133084 0.000000 6.709055 2.204628 2.878405 2.745143 3.467513 1.096467 4.173969 2.795514 5.141201 4.101907 5.112121 3.004133 3.791553 2.592046 4.353489 3.697859 3.803563 1.758038 0.000000 6.709593 2.204552 2.877704 3.467633 2.745538 1.096378 4.172981 2.795940 5.140585 4.102387 5.112097 3.698425 4.353601 3.803203 3.791818 3.004698 2.592596 1.758023 1.782601 0.000000 4.842430 2.728517 2.162962 2.902314 2.900417 4.245332 1.084545 3.407229 2.139160 3.874117 3.389998 3.821056 2.318261 3.407381 2.316143 3.819731 3.404416 4.881088 4.694476 4.693270 0.000000 4.820493 2.758746 2.179444 3.862169 3.864555 2.445355 3.416571 1.082326 3.870857 2.117234 3.374706 4.577567 4.580940 3.740032 4.583177 4.579484 3.744423 3.516807 2.236167 2.237742 4.332584 0.000000 2.866265 4.645479 3.360074 5.009876 5.010055 5.933724 2.146408 3.876612 1.087003 3.406234 2.163171 6.052640 4.539578 5.139371 4.540180 6.052866 5.139476 6.809746 6.151786 6.151074 2.446505 4.957860 0.000000 2.865739 4.645743 3.360600 5.600710 5.603518 4.797736 3.876805 2.146920 3.406095 1.087105 2.162881 6.534313 5.997694 5.348703 6.000693 6.536659 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22406 0.97424 1.01002 1.08613 0.92271 1.78318 1.80357 1.80240 0.22826 0.22690 0.22764 0.68168 0.93799 0.91603 0.52418 0.95321 0.96735 1.17435 0.81395 0.72670 0.49804 0.85738 0.86336 0.85780 0.04924 0.00235 0.00432 1.17434 0.81385 0.75749 0.36100 0.91622 0.93694 0.76761 -0.14788 -0.31936 0.20031 1.17425 0.81424 0.72688 0.69198 0.91693 0.91119 0.88575 0.21507 0.21326 0.16600 1.17425 0.81424 0.72688 0.69196 0.91688 0.91110 0.88598 0.21507 0.21296 0.16643 1.17424 0.81421 0.72482 0.71275 0.91335 0.88095 0.92183 0.24960 0.15209 0.22676 1.17430 0.81399 0.75177 0.51654 0.93037 0.95096 0.77536 0.08583 0.16910 0.23401 1.17431 0.81397 0.75083 0.54522 0.92877 0.95512 0.77113 0.02612 0.19449 0.24740 1.17434 0.81401 0.75082 0.52185 0.93354 0.92937 0.77125 0.03094 0.08722 0.23236 1.17435 0.81400 0.75120 0.51561 0.93541 0.92822 0.76979 0.04313 0.06938 0.23061 1.17435 0.81398 0.75170 0.61208 0.79407 0.96855 0.84536 -0.06827 0.03605 0.25431 0.51492 0.27163 0.51723 0.26717 0.51427 0.25918 0.51728 0.26715 0.51495 0.27157 0.51426 0.25917 0.51481 0.26004 0.51552 0.26526 0.51555 0.26512 0.52075 0.22924 0.52175 0.21199 0.51731 0.23209 0.51749 0.23188 -2.3046 0.0154 0.0013 2.3046 -78.3520 -67.6613 -76.6609 -0.1164 0.0001 -0.0007 -4.1273 6.5634 -2.4361 -0.1164 0.0001 -0.0007 -80.9505 -1.3682 -0.0454 -9.0117 0.4036 -0.0123 -18.6356 1.8987 -0.0050 0.0018 -2738.2398 -462.7979 -259.5217 -2.5281 -0.0931 3.5448 -0.0035 -0.0671 0.0073 -524.3210 -505.5067 -133.5910 -0.0055 -0.0408 -3.8053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.56 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.214827 0.000000 4.667876 1.547372 0.000000 6.876435 1.558883 2.534287 0.000000 6.876585 1.558865 2.534336 2.543204 0.000000 6.978877 1.550212 2.572878 2.518957 2.518947 0.000000 4.109177 2.572082 1.423404 3.090768 3.090566 3.900727 0.000000 4.113291 2.605537 1.418712 3.656912 3.657208 2.915848 2.426655 0.000000 2.799244 3.884970 2.478292 4.405595 4.405506 5.049849 1.410283 2.821083 0.000000 2.798141 3.909408 2.475879 4.826009 4.826291 4.328539 2.817053 1.414702 2.452767 0.000000 1.827064 4.387825 2.840813 5.108953 5.109078 5.200084 2.424809 2.427646 1.408278 1.404703 0.000000 7.964863 2.200754 3.501251 1.106227 2.780684 2.740022 4.112598 4.577628 5.466772 5.830957 6.181966 0.000000 6.715748 2.219351 2.796085 1.104575 2.807605 3.500944 2.804390 4.088110 4.075676 5.056757 5.031808 1.786515 0.000000 6.750764 2.208864 2.793468 1.105259 3.515877 2.782319 3.420583 3.606834 4.542743 4.687889 5.059578 1.792340 1.785926 0.000000 6.715865 2.219354 2.796115 2.807652 1.104581 3.500949 2.804137 4.088358 4.075545 5.057001 5.031901 3.145850 2.619800 3.829480 0.000000 7.964986 2.200726 3.501276 2.780612 1.106227 2.740049 4.112409 4.577881 5.466672 5.831203 6.182062 2.559081 3.145695 3.797592 1.786497 0.000000 6.751130 2.208867 2.793621 3.515891 1.105259 2.782284 3.420363 3.607420 4.542700 4.688474 5.059895 3.797636 3.829472 4.380239 1.785929 1.792342 0.000000 8.048025 2.183073 3.521133 2.736037 2.736018 1.105201 4.735369 4.013940 5.984530 5.428220 6.251427 2.490928 3.750513 3.114518 3.750526 2.490945 3.114436 0.000000 6.894963 2.213362 2.858056 2.778019 3.504339 1.105782 4.211476 2.867373 5.217098 4.197548 5.190204 3.092427 3.812230 2.583577 4.385609 3.762298 3.812321 1.784023 0.000000 6.895037 2.213358 2.858071 3.504350 2.778032 1.105783 4.211356 2.867608 5.217024 4.197744 5.190261 3.762299 4.385602 3.812332 3.812232 3.092522 2.583561 1.784036 1.794195 0.000000 4.953857 2.770359 2.187998 2.939943 2.939443 4.283292 1.096069 3.428758 2.154614 3.912869 3.408825 3.840969 2.316067 3.483639 2.315403 3.840523 3.482998 4.922970 4.720645 4.720419 0.000000 4.955284 2.829409 2.183348 3.939111 3.939515 2.517768 3.428224 1.093758 3.914551 2.157146 3.408499 4.694091 4.609355 3.808396 4.609691 4.694466 3.809159 3.599960 2.291861 2.292317 4.349907 0.000000 2.928863 4.755308 3.469024 5.104409 5.104223 6.032533 2.183440 3.915044 1.093964 3.442068 2.177615 6.136788 4.569243 5.281635 4.568996 6.136592 5.281430 6.910869 6.235356 6.235229 2.486064 5.008468 0.000000 2.928428 4.789920 3.465522 5.737544 5.737915 4.940062 3.911100 2.185765 3.442676 1.094049 2.174414 6.703363 6.061047 5.500984 6.061374 6.703705 5.501729 6.042041 4.677054 4.677339 5.006878 2.487426 4.343287 0.000000 2.4924430 0.4433052 0.4111859 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 22847 LenC2= 4370 LenP2D= 15112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.20D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -847.992799036789 -848.063398483553 -0.070599446764 -848.254850271124 -0.191451787572 -848.253074015399 0.001776255725 -848.281905602991 -0.028831587592 -848.282115064065 -0.000209461074 -848.282144874457 -0.000029810392 -848.282149392952 -0.000004518494 -848.282125218803 0.000024174148 -848.282125265850 -0.000000047047 -848.282125353669 -0.000000087819 -848.282125598967 -0.000000245298 -848.282125602568 -0.000000003601 -848.282125602725 -0.000000000156 -848.282125602749 -0.000000000025 -848.282125602750 0.000000000000 -848.282125603 16 8.456164438966e+02 -3.339289729254e+03 9.727250018271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.06688489e-01 6.05635810e-03 5.07841629e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047797245 -0.000128420 0.000019085 -0.011800612 -0.000635237 -0.000061096 -0.067528076 0.008976635 0.000077611 -0.000274341 -0.002044279 0.003317750 -0.000272434 -0.002010796 -0.003351175 0.001470936 0.000497992 0.000060641 0.022482897 -0.017190640 -0.000001055 0.026361282 0.016948820 -0.000029220 0.005863087 -0.016468783 -0.000013823 0.009835091 0.012860045 0.000002359 -0.030539249 0.001705554 0.000006977 -0.006574736 0.000830475 -0.000928916 0.002958657 -0.005982872 -0.000397787 0.002360459 0.002926377 0.004848324 0.002979060 -0.006044605 0.000408764 -0.006615712 0.000835221 0.000955129 0.002364890 0.002909013 -0.004841849 -0.004948990 -0.003442190 0.000007680 0.002662443 0.003640324 0.004625936 0.002680537 0.003654909 -0.004683169 -0.004743623 -0.004046871 -0.000014235 -0.007366242 0.002234801 -0.000007308 0.005410053 -0.003599421 0.000002012 0.005437376 0.003573946 -0.000002634 0.067528076 0.012328369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.296268437435 -848.296315486585 -0.000047049151 -848.296313585042 0.000001901544 -848.296316046708 -0.000002461667 -848.296251714508 0.000064332201 -848.296251965595 -0.000000251087 -848.296251904220 0.000000061375 -848.296251993209 -0.000000088989 -848.296251995551 -0.000000002342 -848.296251995765 -0.000000000214 -848.296251995778 -0.000000000014 -848.296251995780 -0.000000000002 -848.296251996 12 8.448481899920e+02 -3.311129650658e+03 9.590949390011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 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 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 -100.698199 -9.963450 -9.926417 -9.919906 -9.918359 -9.917799 -9.913528 -9.912826 -9.887974 -9.887263 -9.887254 -9.177237 -7.002920 -6.989298 -6.988997 -0.806605 -0.768469 -0.733138 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22403 0.97452 1.01049 1.08664 0.92808 1.78187 1.80326 1.80248 0.22894 0.22730 0.22796 0.65741 0.92948 0.91312 0.56926 0.97324 0.98546 1.17439 0.81397 0.72564 0.51428 0.84384 0.86323 0.85485 0.05731 0.00712 0.00948 1.17444 0.81391 0.75529 0.42290 0.90442 0.91012 0.75141 -0.15328 -0.29014 0.20678 1.17428 0.81427 0.72585 0.69973 0.91179 0.90596 0.87830 0.20992 0.21212 0.16333 1.17428 0.81427 0.72585 0.69974 0.91176 0.90585 0.87845 0.20988 0.21193 0.16357 1.17426 0.81424 0.72349 0.71595 0.91031 0.87488 0.91838 0.24054 0.14624 0.22651 1.17438 0.81403 0.75219 0.54303 0.91633 0.93508 0.76340 0.07983 0.15952 0.24751 1.17438 0.81401 0.75061 0.57406 0.91362 0.93949 0.76147 0.03343 0.18641 0.25805 1.17438 0.81406 0.75144 0.53418 0.92147 0.92584 0.77101 0.03562 0.08455 0.23645 1.17438 0.81406 0.75168 0.52810 0.92165 0.92525 0.77105 0.04446 0.06191 0.23521 1.17451 0.81398 0.75016 0.65131 0.74324 0.95730 0.83111 -0.04887 -0.01882 0.25202 0.51080 0.27959 0.51317 0.27215 0.51052 0.26529 0.51317 0.27217 0.51080 0.27959 0.51052 0.26529 0.51115 0.27028 0.51142 0.27160 0.51142 0.27159 0.51681 0.25101 0.51773 0.23034 0.51228 0.23590 0.51216 0.23641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl C C C C C C C C C C H H H H H H H H H H H H H -0.067384 0.135887 0.504137 -0.695569 -0.695584 -0.744808 -0.385299 -0.405529 -0.248994 -0.227752 -0.105944 0.209609 0.214676 0.224188 0.214659 0.209610 0.224191 0.218579 0.216980 0.216994 0.232172 0.251931 0.251818 0.251431 0.00000 -1.12015031e+00 7.41111240e-03 2.92085195e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8471 0.0188 0.0007 2.8472 -79.7725 -67.7228 -77.1309 0.0493 0.0006 -0.0068 -4.8971 7.1526 -2.2555 0.0493 0.0006 -0.0068 -97.5002 -0.7665 0.0036 -10.0064 0.5806 0.0116 -21.6886 2.0980 0.0049 -0.0080 -2932.0492 -472.6734 -263.1019 5.1303 0.3373 6.7069 0.0446 0.3620 0.1065 -550.7101 -535.6522 -135.9498 0.0076 0.0966 -3.0053 0 -848.296252 4.755E-9 1.948E-4 -3.6408968,5.3177843,-1.6768876,0.0366822,0.0004156,-0.0050632 C01 [X(C10H13Cl1)] -1.1201503 0.0074111 0.0002921 @ 0.000203062 -0.000006434 -0.000000208 0.000019396 0.000007779 0.000003933 0.000820534 -0.000204698 -0.000003048 0.000045900 0.000031373 -0.000091370 0.000044050 0.000026776 0.000088150 -0.000009937 0.000058928 0.000001654 -0.000821727 0.000019757 0.000000607 -0.000889571 0.000026934 -0.000000153 0.000387146 0.000082570 0.000000740 0.000379747 0.000004076 0.000000048 -0.000363978 -0.000034924 0.000000410 0.000026543 -0.000004791 -0.000009885 0.000011765 -0.000075794 0.000032306 0.000009579 0.000008158 0.000035972 0.000011187 -0.000074429 -0.000031727 0.000026401 -0.000004254 0.000008363 0.000009945 0.000008094 -0.000036180 0.000022350 -0.000005339 -0.000000694 -0.000036026 0.000047598 0.000017855 -0.000034053 0.000048251 -0.000017377 0.000028003 0.000066677 0.000001355 0.000118853 -0.000030805 0.000000067 0.000000762 -0.000004428 -0.000000261 -0.000009931 0.000008926 -0.000000558 155.56 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000077594 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H13Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.56 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32071.inp" -scrdir="/scratch/" chk=000077594-Freq.chk nprocshared=8 mem=31GB #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 000077594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000895 0.000195 0.003160 0.001188 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.230467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.8902196266 144 328 144 45 45 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.56 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.214828 0.000000 4.667877 1.547373 0.000000 6.876436 1.558883 2.534287 0.000000 6.876585 1.558865 2.534337 2.543204 0.000000 6.978878 1.550212 2.572878 2.518957 2.518947 0.000000 4.109178 2.572082 1.423404 3.090768 3.090566 3.900727 0.000000 4.113292 2.605537 1.418712 3.656912 3.657208 2.915848 2.426655 0.000000 2.799245 3.884971 2.478293 4.405595 4.405506 5.049850 1.410283 2.821083 0.000000 2.798142 3.909409 2.475879 4.826010 4.826292 4.328539 2.817054 1.414702 2.452768 0.000000 1.827064 4.387826 2.840813 5.108954 5.109078 5.200085 2.424810 2.427646 1.408279 1.404703 0.000000 7.964864 2.200754 3.501251 1.106227 2.780685 2.740023 4.112598 4.577629 5.466773 5.830958 6.181967 0.000000 6.715749 2.219352 2.796085 1.104575 2.807605 3.500944 2.804390 4.088110 4.075676 5.056758 5.031808 1.786515 0.000000 6.750764 2.208864 2.793467 1.105260 3.515877 2.782319 3.420583 3.606833 4.542743 4.687889 5.059579 1.792340 1.785926 0.000000 6.715865 2.219354 2.796116 2.807652 1.104580 3.500949 2.804137 4.088358 4.075545 5.057001 5.031901 3.145850 2.619800 3.829481 0.000000 7.964986 2.200725 3.501276 2.780611 1.106227 2.740048 4.112408 4.577881 5.466672 5.831203 6.182062 2.559081 3.145694 3.797592 1.786496 0.000000 6.751130 2.208867 2.793622 3.515892 1.105259 2.782284 3.420363 3.607420 4.542700 4.688474 5.059896 3.797636 3.829472 4.380239 1.785929 1.792342 0.000000 8.048025 2.183072 3.521132 2.736037 2.736017 1.105200 4.735368 4.013939 5.984530 5.428219 6.251427 2.490928 3.750513 3.114518 3.750525 2.490944 3.114436 0.000000 6.894963 2.213362 2.858056 2.778019 3.504339 1.105782 4.211475 2.867372 5.217098 4.197548 5.190203 3.092427 3.812230 2.583577 4.385609 3.762298 3.812320 1.784023 0.000000 6.895038 2.213358 2.858071 3.504350 2.778032 1.105782 4.211357 2.867609 5.217025 4.197744 5.190262 3.762299 4.385603 3.812333 3.812232 3.092522 2.583561 1.784035 1.794195 0.000000 4.953857 2.770360 2.187998 2.939943 2.939443 4.283292 1.096069 3.428758 2.154614 3.912869 3.408825 3.840969 2.316068 3.483639 2.315403 3.840522 3.482998 4.922970 4.720645 4.720419 0.000000 4.955285 2.829408 2.183348 3.939112 3.939515 2.517769 3.428223 1.093757 3.914551 2.157146 3.408498 4.694091 4.609355 3.808396 4.609691 4.694465 3.809159 3.599960 2.291861 2.292317 4.349906 0.000000 2.928863 4.755309 3.469024 5.104410 5.104223 6.032533 2.183441 3.915044 1.093964 3.442067 2.177615 6.136788 4.569243 5.281635 4.568996 6.136592 5.281430 6.910869 6.235356 6.235229 2.486064 5.008468 0.000000 2.928428 4.789920 3.465522 5.737544 5.737915 4.940063 3.911100 2.185766 3.442676 1.094049 2.174414 6.703364 6.061047 5.500984 6.061374 6.703705 5.501729 6.042041 4.677054 4.677340 5.006878 2.487426 4.343286 0.000000 C10H13Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.56 AuxInfo=1/0/N:4,5,6,7,8,9,10,3,11,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ClCC3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s8;s1s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.4924426 0.4433051 0.4111858 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= 4656 NPrTT= 22847 LenC2= 4370 LenP2D= 15112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.20D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -848.037540143045 -848.101767150676 -0.064227007631 -848.273809635734 -0.172042485058 -848.267126652815 0.006682982919 -848.295482138557 -0.028355485742 -848.296291740555 -0.000809601998 -848.296312013084 -0.000020272528 -848.296319752553 -0.000007739470 -848.296252437441 0.000067315112 -848.296252398833 0.000000038608 -848.296252603253 -0.000000204420 -848.296252783664 -0.000000180411 -848.296252793036 -0.000000009372 -848.296252793198 -0.000000000162 -848.296252793217 -0.000000000019 -848.296252793213 0.000000000004 -848.296252793 16 8.448481886352e+02 -3.311129552042e+03 9.590948909873e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 4160749568 MDV= 4106164487 LenX= 4106164487 LenY= 4106143310 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749180 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033373. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 2.56D+02 1.02D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 5.12D+01 1.69D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 5.70D-01 1.64D-01. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 5.55D-04 3.89D-03. 38 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 4.26D-08 2.65D-05. 5 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 3.66D-12 2.59D-07. 1 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 1.26D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 332 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.728 0.521 108.510 0.000 0.000 70.502 274.322 1.651 213.720 0.001 0.000 106.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT612.300S 2017-06-18T00:07:50.000+02:00 -100.69820 -9.96345 -9.92642 -9.91991 -9.91836 -9.91780 -9.91353 -9.91283 -9.88797 -9.88726 -9.88725 -9.17724 -7.00292 -6.98930 -6.98900 -0.80660 -0.76847 -0.73314 -0.68733 -0.65736 -0.62186 -0.61919 -0.55641 -0.55036 -0.50037 -0.45448 -0.42441 -0.41190 -0.40416 -0.39459 -0.38741 -0.37739 -0.35552 -0.34457 -0.33847 -0.33500 -0.32280 -0.32273 -0.29814 -0.29024 -0.28293 -0.27749 -0.26435 -0.23578 -0.21310 -0.04753 -0.04167 -0.01067 0.07360 0.08494 0.09484 0.11053 0.11607 0.11737 0.12708 0.14058 0.14531 0.15548 0.16079 0.16230 0.17022 0.17187 0.20143 0.20440 0.20678 0.20872 0.23260 0.23354 0.26025 0.26646 0.27243 0.28272 0.28328 0.30437 0.30837 0.31993 0.32962 0.35217 0.35221 0.36305 0.37791 0.38569 0.38648 0.39979 0.40521 0.40683 0.42139 0.42856 0.43371 0.45110 0.46939 0.48920 0.49753 0.51442 0.52865 0.54975 0.60218 0.60972 0.63106 0.64769 0.69381 0.69509 0.70735 0.74723 0.77028 0.81166 0.86398 0.89372 0.93562 0.94785 0.95766 0.98517 0.99732 1.03445 1.05439 1.07737 1.08394 1.09983 1.13584 1.14630 1.15271 1.16570 1.18200 1.24541 1.25307 1.29319 1.31512 1.43358 1.48408 5.87967 5.91092 5.91509 8.80860 22.30284 22.51326 22.56605 22.57962 22.62570 22.62688 22.65493 22.69583 22.70979 22.77817 217.70979 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl C C C C C C C C C C H H H H H H H H H H H H H -0.067383 0.135889 0.504132 -0.695572 -0.695587 -0.744812 -0.385302 -0.405522 -0.249001 -0.227746 -0.105943 0.209610 0.214676 0.224188 0.214659 0.209611 0.224191 0.218582 0.216981 0.216995 0.232172 0.251932 0.251819 0.251430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl C C C C C C C C C C -0.067383 0.135889 0.504132 -0.047098 -0.047125 -0.092254 -0.153130 -0.153591 0.002818 0.023684 -0.105943 0.00000 -1.12016325e+00 4.15653843e-03 3.58046626e-06 1.63728398e+02 5.20656904e-01 1.08510371e+02 4.40063375e-04 -8.38545018e-05 7.05020494e+01 -18.8961 -3.2146 0.0015 0.0023 0.0033 1.7678 41.7290 75.6251 168.8008 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 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