Gaussian 09 GINC-KIMIK2027 CBGUSER 000029358 EM64L-G09RevD.01 3-May-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 171.55939999999998 0 1 AuxInfo=1/0/N:7,5,3,4,9,11,8,6,10,12,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22842.inp" -scrdir="/scratch/" chk=000029358.chk nprocshared=4 mem=7GB #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 000029358 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 35 16 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 15.9949146 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 10 12 25 4 5 13 14 6 15 16 7 17 18 8 9 19 20 21 10 22 11 23 12 12 24 1.7251 1.3633 0.9726 1.5302 1.5286 1.0975 1.0974 1.5073 1.0978 1.0978 1.5205 1.0962 1.0963 1.387 1.387 1.0948 1.0947 1.0945 1.3949 1.0873 1.3947 1.0863 1.395 1.3949 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 8 5 5 5 19 19 20 6 6 10 6 6 11 1 1 8 9 9 12 2 2 10 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 25 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 9 9 19 20 21 20 21 21 10 22 22 11 23 23 8 12 12 12 24 24 10 11 11 109.1547 111.2388 109.9545 109.8045 109.5965 109.4445 106.6939 111.7008 110.0902 110.1245 109.6173 109.4396 105.6902 111.5084 109.8408 109.8808 109.2365 109.0355 107.2366 119.4524 119.403 121.1445 110.9888 111.0137 110.2603 108.3138 108.0817 108.0764 119.427 120.2489 120.3241 119.4293 121.1138 119.4568 119.0395 120.9656 119.9949 120.0013 119.1706 120.8281 121.2474 118.7497 120.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 25 25 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 9 9 4 4 8 8 6 6 22 22 6 6 23 23 1 1 8 8 9 9 24 24 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 10 11 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 1 12 1 12 12 24 12 24 2 11 2 11 2 10 2 10 -179.9824 -0.0346 -178.5367 59.4366 -56.7123 59.8672 -62.1594 -178.3083 -57.2339 -179.2605 64.5905 178.3362 -60.4207 57.3194 -59.8594 61.3837 179.1238 56.8231 178.0662 -64.1937 -90.0062 90.0038 32.292 -147.698 147.7755 -32.2146 60.1734 -60.3506 179.9067 -61.4208 178.0552 58.3125 -178.3179 61.158 -58.5846 180.0 0.1213 -0.0102 -179.8889 -179.9974 -0.1188 0.0127 179.8914 179.958 -0.0013 -0.1634 179.8774 -0.0039 179.9768 -179.8846 0.0961 -0.0014 -179.9485 179.957 0.0099 -179.9558 -0.0073 0.0639 -179.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4782 LenP2D= 16060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.39D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00367 0.00385 0.00499 0.01608 0.02154 0.02158 0.02159 0.02161 0.02179 0.02180 0.02202 0.02215 0.02237 0.03529 0.03560 0.04085 0.04844 0.04877 0.05535 0.05551 0.05619 0.08339 0.08441 0.09186 0.12213 0.12260 0.12887 0.15525 0.15998 0.16000 0.16003 0.16019 0.16514 0.16641 0.19377 0.21921 0.22021 0.22302 0.23656 0.24324 0.24819 0.25143 0.27337 0.27633 0.29621 0.29743 0.30636 0.33122 0.33924 0.33952 0.33985 0.34033 0.34104 0.34220 0.34271 0.34322 0.34638 0.35217 0.35243 0.35962 0.42437 0.43289 0.46479 0.46535 0.47488 0.52390 0.53771 0.87819 RFO step: Lambda=-7.93384588D-07. 1 2 3 0.00179501 0.00000166 0.00000000 0.00000110 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.43322 2.64466 1.86938 2.93763 2.91986 2.09549 2.09541 2.87458 2.09415 2.09345 2.91711 2.09632 2.09650 2.68261 2.67680 2.09060 2.09067 2.08908 2.65508 2.06963 2.66713 2.07120 2.67416 2.67685 2.07488 1.93068 1.96658 1.90607 1.90615 1.91275 1.91430 1.85460 1.97214 1.89341 1.89618 1.92109 1.91703 1.86038 1.97017 1.90539 1.90610 1.91207 1.91217 1.85433 2.10261 2.12027 2.05986 1.93831 1.93827 1.94501 1.87754 1.88091 1.88096 2.10725 2.09700 2.07892 2.11562 2.08617 2.08139 2.08439 2.08264 2.11615 2.10323 2.09524 2.08471 2.06670 2.15221 2.06426 3.14005 -0.00606 3.13660 1.00136 -1.01454 1.00669 -1.12855 3.13874 -1.01464 3.13330 1.11741 -3.14138 -1.01041 1.01019 -1.01525 1.11573 3.13633 1.01446 -3.13775 -1.11715 -1.45975 1.64910 0.65993 -2.51440 2.70312 -0.47122 1.04504 -1.04351 -3.14084 -1.08217 3.11247 1.01513 -3.10995 1.08469 -1.01264 3.10872 -0.03810 -0.00124 3.13512 -3.10822 0.03751 0.00140 -3.13605 3.13686 0.00040 0.00044 -3.13602 -0.00072 -3.13697 3.13675 0.00050 0.00116 -3.13615 3.13762 0.00031 -3.13724 -0.00016 -0.00096 3.13612 -0.00024 0.00046 0.00017 -0.00007 0.00000 0.00004 0.00003 -0.00007 0.00002 0.00003 0.00000 0.00004 0.00004 -0.00009 0.00017 0.00002 0.00003 0.00002 -0.00005 0.00009 -0.00016 0.00004 0.00017 -0.00021 0.00000 -0.00011 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00003 -0.00003 -0.00002 0.00003 -0.00008 0.00002 0.00002 0.00003 0.00003 -0.00002 0.00006 0.00003 -0.00009 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00011 0.00001 -0.00012 0.00006 -0.00006 0.00000 0.00007 0.00010 -0.00017 -0.00004 0.00012 -0.00008 -0.00020 0.00007 0.00013 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00147 0.00124 0.00044 -0.00046 0.00005 0.00017 0.00014 -0.00031 0.00010 0.00004 -0.00007 0.00014 0.00013 -0.00029 0.00052 0.00011 0.00008 -0.00004 0.00001 0.00037 -0.00046 0.00014 0.00065 -0.00046 0.00003 -0.00073 0.00003 0.00031 0.00022 -0.00012 -0.00010 -0.00035 0.00020 0.00006 0.00005 -0.00029 -0.00031 0.00031 -0.00037 0.00004 0.00011 0.00026 0.00023 -0.00026 0.00026 0.00021 -0.00048 -0.00032 -0.00020 0.00009 -0.00001 0.00022 0.00024 0.00088 0.00014 -0.00102 0.00020 -0.00046 0.00026 0.00045 0.00068 -0.00114 -0.00018 0.00106 -0.00088 -0.00112 0.00041 0.00071 0.00038 0.00038 -0.00151 -0.00132 -0.00174 -0.00160 -0.00141 -0.00183 -0.00147 -0.00128 -0.00170 0.00012 0.00023 0.00000 0.00045 0.00056 0.00034 -0.00010 0.00001 -0.00022 0.00199 0.00176 0.00200 0.00177 0.00201 0.00179 -0.00128 -0.00091 -0.00115 -0.00126 -0.00090 -0.00113 -0.00122 -0.00086 -0.00110 -0.00025 -0.00065 -0.00005 -0.00044 0.00026 0.00038 0.00005 0.00017 0.00011 0.00000 0.00050 0.00039 -0.00002 -0.00002 -0.00014 -0.00014 -0.00008 -0.00008 0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00016 0.00016 -0.00001 0.00007 -0.00001 -0.00007 -0.00005 0.00010 -0.00002 0.00003 0.00013 -0.00001 -0.00002 0.00002 -0.00006 -0.00004 -0.00001 0.00006 0.00001 -0.00005 0.00005 0.00000 -0.00014 -0.00014 -0.00003 -0.00017 0.00009 0.00009 -0.00018 -0.00005 -0.00004 0.00009 0.00017 -0.00001 -0.00030 0.00011 0.00000 0.00003 -0.00007 0.00002 -0.00002 0.00003 -0.00001 0.00006 0.00010 -0.00009 0.00000 -0.00005 -0.00003 0.00007 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00005 -0.00006 0.00004 0.00000 -0.00005 -0.00007 -0.00008 0.00015 -0.00002 -0.00011 0.00013 0.00029 0.00032 0.00065 0.00041 0.00054 0.00060 0.00036 0.00049 0.00053 0.00029 0.00043 -0.00054 -0.00053 -0.00046 -0.00040 -0.00040 -0.00032 -0.00034 -0.00034 -0.00026 0.00057 0.00112 0.00075 0.00130 0.00085 0.00139 -0.00033 -0.00031 -0.00033 -0.00033 -0.00031 -0.00033 -0.00042 -0.00039 -0.00041 0.00025 0.00010 -0.00027 -0.00042 -0.00032 -0.00054 0.00022 -0.00001 0.00017 0.00012 0.00032 0.00027 -0.00001 -0.00012 0.00022 0.00011 0.00006 0.00004 0.00011 0.00009 -0.00017 -0.00015 -0.00006 -0.00003 -0.00163 0.00140 0.00044 -0.00038 0.00004 0.00010 0.00010 -0.00021 0.00008 0.00007 0.00006 0.00013 0.00011 -0.00026 0.00046 0.00007 0.00007 0.00002 0.00002 0.00032 -0.00041 0.00014 0.00051 -0.00060 0.00000 -0.00089 0.00013 0.00040 0.00004 -0.00018 -0.00015 -0.00026 0.00037 0.00005 -0.00025 -0.00019 -0.00032 0.00034 -0.00044 0.00006 0.00009 0.00029 0.00021 -0.00020 0.00036 0.00012 -0.00047 -0.00037 -0.00023 0.00017 0.00001 0.00021 0.00023 0.00086 0.00015 -0.00101 0.00021 -0.00041 0.00020 0.00050 0.00069 -0.00118 -0.00025 0.00098 -0.00073 -0.00114 0.00030 0.00084 0.00068 0.00070 -0.00086 -0.00091 -0.00120 -0.00101 -0.00105 -0.00134 -0.00094 -0.00098 -0.00127 -0.00042 -0.00030 -0.00045 0.00005 0.00017 0.00001 -0.00045 -0.00033 -0.00049 0.00257 0.00288 0.00275 0.00307 0.00286 0.00318 -0.00161 -0.00122 -0.00148 -0.00159 -0.00121 -0.00146 -0.00164 -0.00126 -0.00151 0.00000 -0.00054 -0.00032 -0.00086 -0.00006 -0.00016 0.00027 0.00016 0.00029 0.00013 0.00082 0.00066 -0.00002 -0.00014 0.00008 -0.00003 -0.00001 -0.00003 0.00014 0.00012 -0.00019 -0.00017 -0.00007 -0.00005 3.43159 2.64605 1.86982 2.93724 2.91990 2.09559 2.09551 2.87437 2.09423 2.09352 2.91717 2.09645 2.09661 2.68235 2.67726 2.09068 2.09073 2.08910 2.65510 2.06995 2.66672 2.07134 2.67467 2.67625 2.07488 1.92978 1.96670 1.90646 1.90619 1.91258 1.91415 1.85434 1.97251 1.89346 1.89593 1.92091 1.91672 1.86072 1.96972 1.90544 1.90619 1.91237 1.91238 1.85413 2.10298 2.12039 2.05938 1.93794 1.93804 1.94518 1.87755 1.88113 1.88119 2.10811 2.09715 2.07791 2.11583 2.08576 2.08159 2.08489 2.08332 2.11496 2.10298 2.09622 2.08398 2.06556 2.15251 2.06511 3.14072 -0.00536 3.13573 1.00045 -1.01574 1.00568 -1.12960 3.13739 -1.01558 3.13232 1.11613 3.14139 -1.01070 1.00974 -1.01520 1.11589 3.13634 1.01401 -3.13808 -1.11764 -1.45718 1.65199 0.66269 -2.51133 2.70598 -0.46804 1.04343 -1.04473 3.14087 -1.08376 3.11126 1.01368 -3.11159 1.08344 -1.01415 3.10872 -0.03864 -0.00156 3.13426 -3.10828 0.03734 0.00167 -3.13589 3.13715 0.00053 0.00126 -3.13536 -0.00074 -3.13711 3.13683 0.00046 0.00115 -3.13619 3.13777 0.00043 -3.13743 -0.00033 -0.00103 3.13607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000462 0.000073 0.006459 0.001795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.310761e-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 R25 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 10 12 25 4 5 13 14 6 15 16 7 17 18 8 9 19 20 21 10 22 11 23 12 12 24 1.8168 1.3995 0.9892 1.5545 1.5451 1.1089 1.1088 1.5212 1.1082 1.1078 1.5437 1.1093 1.1094 1.4196 1.4165 1.1063 1.1063 1.1055 1.405 1.0952 1.4114 1.096 1.4151 1.4165 1.098 -DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 8 5 5 5 19 19 20 6 6 10 6 6 11 1 1 8 9 9 12 2 2 10 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 25 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 9 9 19 20 21 20 21 21 10 22 22 11 23 23 8 12 12 12 24 24 10 11 11 110.6196 112.6766 109.2097 109.2146 109.5927 109.6812 106.2607 112.9951 108.4846 108.6434 110.0705 109.838 106.5921 112.8822 109.1707 109.2116 109.5536 109.5592 106.2453 120.4708 121.4825 118.0211 111.057 111.0547 111.441 107.5753 107.7683 107.7708 120.7366 120.1494 119.1133 121.2163 119.5286 119.2547 119.4268 119.3263 121.2463 120.5061 120.0481 119.4451 118.4132 123.3127 118.2735 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 D57 D58 25 25 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 9 9 4 4 8 8 6 6 22 22 6 6 23 23 1 1 8 8 9 9 24 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 10 11 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 1 12 1 12 12 24 12 24 2 11 2 11 2 10 2 179.9114 -0.3471 179.7138 57.3736 -58.1288 57.6789 -64.6613 179.8363 -58.1348 179.5251 64.0227 180.0122 -57.8921 57.8799 -58.1694 63.9264 179.6983 58.1242 -179.78 -64.0081 -83.6374 94.4866 37.8114 -144.0646 154.8772 -26.9989 59.8764 -59.7884 180.0432 -62.0039 178.3312 58.1629 -178.1867 62.1484 -58.02 178.1164 -2.1829 -0.0713 179.6294 -178.088 2.149 0.0804 -179.6826 179.7289 0.0232 0.0251 -179.6805 -0.0412 -179.735 179.7224 0.0286 0.0665 -179.6882 179.7725 0.0178 -179.7508 -0.0089 -0.0551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:7,5,3,4,9,11,8,6,10,12,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006132 0.000000 5.854639 6.370706 0.000000 5.189106 5.644018 1.530242 0.000000 7.212518 7.865333 1.528558 2.524443 0.000000 3.983441 4.136785 2.513798 1.507266 3.867401 0.000000 8.120238 8.771585 2.520411 3.878190 1.520452 5.033505 0.000000 2.694018 3.670297 3.327302 2.500294 4.677678 1.386994 5.756266 0.000000 4.514766 3.650525 3.326671 2.499713 4.658065 1.387049 5.722839 2.416125 0.000000 1.725063 2.403617 4.549878 3.781981 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-0.42371 -0.11143 0.51550 0.15814 -0.21884 1.90365 0.09328 0.84623 0.47783 -0.78307 -0.05568 -0.10522 -2.79867 0.34089 1.27885 0.01734 1.23085 2.73666 1.44007 -0.25284 -0.00407 0.10438 0.00493 -0.08362 -0.05929 0.03495 -0.01154 -0.16731 0.06721 -0.06136 -0.00576 -0.01079 0.01361 0.08269 -0.02744 -0.02020 0.00000 0.00035 0.00020 -0.00021 0.00013 0.00009 0.00002 -0.00007 -0.00001 0.00002 0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00013 0.12981 -0.04073 0.01096 0.02977 -0.05260 0.02928 0.07994 0.11387 0.01314 0.11602 0.04586 0.13566 -0.00773 0.07474 -0.00777 -0.05788 -0.00269 -0.01200 0.00792 -0.03448 -0.05372 -0.04287 0.01214 -0.04465 0.10756 0.00015 -0.02890 -0.00702 0.00020 0.00094 -0.00979 -0.00014 -0.00006 0.00012 -0.00116 0.08050 0.15023 -0.00758 0.02089 0.00314 0.01728 0.01292 -0.00409 0.01919 -0.02666 0.00634 -0.04168 0.02318 -0.01474 0.03870 0.01022 -0.00663 0.03280 -0.06443 -0.01765 0.06879 0.01228 0.06145 -0.00618 0.00202 -0.03793 -0.02152 -0.03647 0.03767 -0.02397 0.00740 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0.00031 0.00040 0.00145 -0.00190 0.47687 1.27441 -0.08099 0.29181 -0.00933 0.04673 -0.04594 0.01649 0.17343 0.10199 -0.11284 -0.35916 0.07481 0.01081 0.30665 0.07761 -0.03772 0.37829 -0.62035 -0.24354 0.75990 0.23751 0.57894 0.00238 0.05690 -0.23328 -0.11661 0.06422 0.26811 -0.14312 0.10986 -0.37509 -0.09339 0.09507 -0.36530 -0.00515 -0.03948 0.05151 -0.22708 0.06867 -0.04942 0.29096 -0.03451 0.07926 0.13432 -0.07104 -0.04787 0.21303 -0.34452 0.07609 -0.02867 -0.02108 0.10363 0.42044 0.15321 -0.30372 -0.38719 0.29460 0.05212 -0.54849 0.48682 -0.17544 0.98362 -1.32201 0.75418 -0.38992 0.14959 0.43144 -0.74170 0.05622 0.00298 -0.25943 -0.26491 -0.10592 -0.44691 -0.15952 -0.00066 -0.17913 -0.70676 0.46840 -0.03746 0.03681 0.09510 0.25712 0.04682 -0.00589 0.31797 0.00025 -0.03458 0.02576 -0.07342 0.00446 -0.03038 -0.01643 0.04163 -0.03313 0.04052 0.01324 -0.02264 -0.05296 -0.00407 -0.01139 -0.01462 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 0.74381 1.22405 0.97439 1.00978 1.08938 0.91814 1.79782 1.78863 1.80237 0.22724 0.22803 0.22755 0.86614 0.74898 0.91660 0.82489 0.64414 0.95872 1.13223 0.85949 0.94729 0.87988 1.08517 1.10837 1.29149 0.31347 0.28810 0.49716 1.17429 0.81421 0.72912 0.59261 0.86614 0.92524 0.87814 0.05158 0.21657 0.11714 1.17422 0.81413 0.72266 0.68061 0.87076 0.93575 0.89035 0.07762 0.25946 0.14657 1.17426 0.81427 0.72633 0.58796 0.86568 0.92356 0.88680 0.06223 0.19902 0.11374 1.17433 0.81393 0.75604 0.35602 0.90814 0.92028 0.78977 -0.14653 -0.31101 0.15986 1.17422 0.81433 0.72645 0.67060 0.90776 0.92342 0.89218 0.19524 0.23106 0.16555 1.17432 0.81396 0.74976 0.52381 0.89853 0.95037 0.79609 0.07739 0.20847 0.22422 1.17433 0.81401 0.75133 0.52808 0.91402 0.93952 0.78730 0.13573 0.15656 0.23241 1.17428 0.81393 0.73997 0.67158 0.91252 0.83278 0.87853 0.10561 -0.04195 0.25432 1.17428 0.81409 0.74559 0.52349 0.92391 0.91147 0.82321 0.12522 0.10245 0.27036 1.17433 0.81395 0.77453 0.23675 0.78668 0.95868 0.83417 0.02625 -0.19799 0.16144 0.51808 0.26928 0.51823 0.27266 0.51792 0.27171 0.51794 0.27515 0.51936 0.27785 0.51950 0.28033 0.51539 0.27066 0.51551 0.27222 0.51609 0.26508 0.51592 0.21736 0.52014 0.23418 0.51839 0.26000 0.49256 0.14790 1.8612 2.8828 -0.1200 3.4335 -81.5734 -72.3969 -81.4800 -10.6828 -2.2696 2.6081 -3.0900 6.0865 -2.9966 -10.6828 -2.2696 2.6081 25.1118 58.3063 -4.6338 -7.4461 54.3212 -1.7334 5.6101 13.8622 1.1523 -7.9095 -3840.2239 -723.7541 -251.0104 -248.3752 -48.9039 -145.5935 12.0523 -14.2157 5.2125 -688.1406 -682.9839 -168.0625 32.8181 -21.4976 -39.5246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:7,5,3,4,9,11,8,6,10,12,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.991753 0.000000 5.950034 6.521719 0.000000 5.335199 5.783553 1.554526 0.000000 7.321867 8.039845 1.545121 2.579919 0.000000 4.122340 4.263100 2.564767 1.521162 3.939301 0.000000 8.196528 8.964141 2.573945 3.961450 1.543669 5.138613 0.000000 2.789799 3.716213 3.357017 2.553274 4.734886 1.419578 5.813465 0.000000 4.620200 3.756342 3.464676 2.563389 4.821361 1.416499 5.941502 2.431262 0.000000 1.816782 2.417805 4.598455 3.847693 6.052763 2.455201 7.043240 1.405007 2.803461 0.000000 4.107713 2.478437 4.685890 3.863593 6.128569 2.463891 7.156526 2.815270 1.411385 2.430657 0.000000 2.796715 1.399491 5.170784 4.385337 6.672823 2.864601 7.659139 2.457483 2.455266 1.415104 1.416528 0.000000 5.390695 6.347747 1.108886 2.186440 2.183143 2.794220 2.807688 3.108045 3.862402 4.294185 4.875373 5.070798 0.000000 6.248369 6.378019 1.108846 2.186475 2.184255 2.797817 2.808703 3.742322 3.267143 4.776217 4.422086 5.081850 1.774191 0.000000 5.342795 6.249431 2.176456 1.108177 2.789128 2.167714 4.230160 2.727548 3.399235 4.102762 4.585082 4.884323 2.532845 3.091667 0.000000 6.200059 6.270048 2.178260 1.107805 2.797468 2.164467 4.236824 3.426396 2.693499 4.596712 4.089221 4.885894 3.092818 2.530727 1.776629 0.000000 7.310585 8.363437 2.178010 2.802016 1.109325 4.218982 2.181692 4.816736 5.300430 6.201717 6.592105 6.994143 2.535966 3.096340 2.552770 3.119039 0.000000 7.965920 8.388281 2.178610 2.802600 1.109418 4.222591 2.181834 5.249904 4.884962 6.546433 6.265815 7.003883 3.096031 2.538478 3.108248 2.562569 1.774821 0.000000 7.846826 8.888771 2.842311 4.288085 2.198636 5.302356 1.106300 5.720083 6.227752 6.897147 7.330350 7.641775 2.624087 3.171553 4.457998 4.805512 2.548098 3.108740 0.000000 8.462676 8.910574 2.841603 4.287734 2.198633 5.304057 1.106333 6.090124 5.874765 7.208962 7.035096 7.649131 3.170066 2.624418 4.799285 4.461961 3.108642 2.549158 1.785226 0.000000 9.182853 10.013498 3.536960 4.777330 2.202872 6.074273 1.105495 6.773276 6.887074 8.049505 8.152712 8.688336 3.823860 3.824711 4.913145 4.921429 2.528785 2.528017 1.786748 1.786803 0.000000 2.898773 4.578399 3.397953 2.765424 4.585279 2.185501 5.616968 1.095203 3.431147 2.161215 3.910293 3.439986 2.928161 4.036204 2.558247 3.772698 4.450374 5.247561 5.389366 6.066953 6.514719 0.000000 5.716187 4.642854 3.576796 2.772782 4.733605 2.176720 5.842269 3.428319 1.096032 3.899438 2.169155 3.441789 4.232256 3.206280 3.720250 2.481899 5.333858 4.563619 6.307308 5.665766 6.714958 4.344540 0.000000 4.973882 2.733238 5.514667 4.741436 6.909299 3.455163 7.892699 3.913236 2.179334 3.427775 1.097981 2.177446 5.793902 5.100047 5.530794 4.788272 7.458159 6.934382 8.137970 7.656387 8.875440 5.008257 2.496804 0.000000 3.980871 0.989235 6.973029 6.232927 8.483477 4.729121 9.400852 4.432170 3.940056 3.251666 2.538972 1.977940 6.911316 6.704653 6.803119 6.582439 8.893152 8.735320 9.405536 9.253831 10.448528 5.380695 4.653543 2.369924 0.000000 1.5152054 0.3305636 0.2883288 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4751 LenP2D= 15885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.15D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -923.125688876319 -923.196591145976 -0.070902269657 -923.393094546881 -0.196503400905 -923.400992164876 -0.007897617995 -923.424466934143 -0.023474769267 -923.424869088503 -0.000402154360 -923.424916326232 -0.000047237729 -923.424923344916 -0.000007018685 -923.424933012895 -0.000009667978 -923.424933124728 -0.000000111833 -923.424933178182 -0.000000053454 -923.424933349025 -0.000000170843 -923.424933356112 -0.000000007087 -923.424933356193 -0.000000000081 -923.424933356211 -0.000000000018 -923.424933356216 -0.000000000005 -923.424933356 16 9.205985056124e+02 -3.669605744327e+03 1.076754500335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.32247391e-01 1.13416551e+00 -4.72082653e-02 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 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025957073 -0.033302716 0.004073411 -0.027828796 -0.017899967 0.006047422 0.005143254 0.000400299 -0.006585144 -0.005284282 -0.000500495 -0.001376549 -0.000769676 -0.000318907 0.004794612 0.028430648 -0.001268365 -0.013687280 0.006191353 -0.000901303 0.000157114 -0.006708924 -0.006316316 0.002080974 -0.007861274 0.013557085 0.004469813 0.014645387 0.011855300 -0.002302875 0.011847976 0.008639041 -0.001776915 0.005700044 0.009067501 -0.000731956 -0.002475432 -0.005419333 0.003607964 -0.001558487 0.005275559 0.004502172 0.002603759 -0.005982602 -0.002678065 0.003658260 0.005748027 -0.001634625 0.000072344 -0.005246761 -0.006254297 0.000654681 0.005960698 -0.005666593 -0.000899105 -0.005481305 0.004709863 -0.000153873 0.005065481 0.005289872 0.008078663 -0.000671068 0.000422274 0.000555419 -0.004868692 -0.001241078 0.004713443 0.003942691 -0.001568723 -0.005532441 0.006011629 0.002027976 -0.007265868 0.012654520 0.003320633 0.033302716 0.008948261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.435263547574 -923.437099797857 -0.001836250284 -923.437090514347 0.000009283510 -923.437105505296 -0.000014990948 -923.437292671880 -0.000187166584 -923.437292114353 0.000000557527 -923.437292964006 -0.000000849652 -923.437293040596 -0.000000076590 -923.437293067628 -0.000000027032 -923.437293067823 -0.000000000195 -923.437293067849 -0.000000000026 -923.437293067872 -0.000000000023 -923.437293068 12 9.197200029701e+02 -3.639520966720e+03 1.062280665415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695935 -18.801661 -9.981047 -9.962611 -9.920371 -9.919029 -9.916056 -9.914204 -9.901447 -9.893744 -9.893114 -9.882496 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0.03929 0.00622 0.05944 -0.13426 0.10170 -0.21766 -0.25369 0.03640 -0.03237 -0.01487 0.07534 0.15131 0.37306 -0.51629 0.27842 -0.40857 0.10653 0.38250 -0.67340 -0.07513 1.08183 -1.20122 0.46027 -0.30733 0.15512 -0.25148 -0.60403 0.13009 -0.12172 -0.31037 -0.32046 -0.00795 -0.23720 -0.17136 0.00226 0.29948 0.80023 0.13905 0.03888 0.09548 0.11829 0.20841 -0.01421 -0.01832 0.35190 0.00068 -0.04500 -0.02947 -0.08568 -0.00019 -0.02395 -0.00996 0.04753 -0.04020 0.04052 0.00877 -0.00963 0.04661 -0.01216 -0.00648 -0.01699 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97466 1.01017 1.09037 0.92279 1.79762 1.78757 1.80224 0.22764 0.22853 0.22783 0.85880 0.73000 0.91169 0.85474 0.67031 0.97081 1.13231 0.85942 0.95096 0.89547 1.04762 1.11398 1.29138 0.30519 0.30981 0.50394 1.17434 0.81424 0.72754 0.60861 0.85599 0.91912 0.86939 0.05378 0.21273 0.11966 1.17426 0.81417 0.72097 0.69510 0.85789 0.93179 0.88457 0.07608 0.25593 0.14895 1.17431 0.81430 0.72481 0.60593 0.85542 0.91574 0.87917 0.06396 0.18577 0.11980 1.17440 0.81399 0.75503 0.39471 0.89537 0.90397 0.78090 -0.13440 -0.29611 0.16966 1.17426 0.81436 0.72472 0.68574 0.89953 0.91651 0.88388 0.19540 0.23089 0.16919 1.17437 0.81399 0.75010 0.54302 0.88913 0.94419 0.78765 0.06884 0.19792 0.22540 1.17439 0.81405 0.75161 0.54869 0.90102 0.93133 0.78020 0.12496 0.15100 0.23929 1.17443 0.81394 0.73826 0.70352 0.89603 0.79517 0.86304 0.08490 -0.04929 0.24898 1.17433 0.81414 0.74533 0.52569 0.90947 0.90556 0.81738 0.10248 0.09887 0.26467 1.17441 0.81400 0.77150 0.29751 0.77079 0.94659 0.82305 0.02155 -0.15681 0.17571 0.51354 0.28022 0.51326 0.28276 0.51248 0.28180 0.51325 0.28324 0.51393 0.29057 0.51403 0.29134 0.51068 0.27680 0.51076 0.27804 0.51122 0.27182 0.51186 0.22834 0.51563 0.24767 0.51279 0.26736 0.48414 0.15609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O C C C C C C C C C C H H H H H H H H H H H H H -0.033609 -0.410094 -0.355405 -0.559718 -0.339206 0.542488 -0.694478 -0.394606 -0.416542 -0.268980 -0.357935 0.361701 0.206245 0.203979 0.205719 0.203515 0.195499 0.194632 0.212522 0.211192 0.216961 0.259796 0.236694 0.219849 0.359779 0.00000 7.36323390e-01 1.24176016e+00 -9.60989929e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8715 3.1562 -0.2443 3.6775 -79.4167 -73.3367 -82.0648 -12.0752 -2.1405 2.4665 -1.1439 4.9360 -3.7921 -12.0752 -2.1405 2.4665 19.2936 59.4794 -9.3704 -5.6996 61.0929 -0.8569 7.8811 14.1106 -1.8004 -8.6225 -3894.8807 -762.0879 -263.5597 -278.9429 -31.4866 -140.6348 33.4801 5.4950 32.8690 -721.0832 -708.3826 -177.4411 45.6401 -14.7458 -37.6121 0 -923.4372931 7.075E-9 1.721E-4 -0.8504916,3.669817,-2.8193253,-8.9776447,-1.5914014,1.8337492 C01 [X(C10H13Cl1O1)] 0.7363234 1.2417602 -0.096099 @ 0.000142818 0.000195984 -0.000008857 -0.000441091 -0.000321985 0.000143123 -0.000028878 0.000005821 -0.000120559 -0.000007984 -0.000020356 0.000100422 0.000001602 -0.000010674 0.000036310 0.000237099 -0.000263137 -0.000112229 0.000034952 0.000010461 0.000010386 -0.000027285 0.000414160 0.000069734 -0.000354914 0.000024289 0.000089503 -0.000226424 -0.000634388 0.000044909 0.000122443 -0.000063679 -0.000034251 0.000682997 0.000560708 -0.000184168 0.000005306 -0.000015824 0.000046535 0.000002461 0.000021015 0.000024286 -0.000023135 -0.000034800 -0.000002866 -0.000006277 0.000048618 0.000022263 0.000003097 -0.000012582 -0.000051285 0.000000086 0.000021894 -0.000044203 -0.000034211 -0.000005830 0.000004836 -0.000017108 0.000034759 0.000000159 0.000013523 -0.000001528 -0.000021859 -0.000028205 -0.000107809 -0.000011345 0.000039866 0.000015160 -0.000024420 -0.000088112 -0.000043616 0.000020387 -0.000002627 0.000183341 0.000003189 171.55939999999998 AuxInfo=1/0/N:7,5,3,4,9,11,8,6,10,12,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000029358 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:7,5,3,4,9,11,8,6,10,12,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17809.inp" -scrdir="/scratch/" chk=000029358-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029358 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 35 16 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 15.9949146 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 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 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| 0.000704 0.000181 0.037984 0.014071 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.149340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.0830240447 154 352 154 49 49 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:7,5,3,4,9,11,8,6,10,12,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.991753 0.000000 5.950033 6.521718 0.000000 5.335199 5.783553 1.554525 0.000000 7.321867 8.039846 1.545122 2.579918 0.000000 4.122340 4.263099 2.564767 1.521162 3.939302 0.000000 8.196527 8.964141 2.573945 3.961450 1.543669 5.138613 0.000000 2.789798 3.716213 3.357017 2.553274 4.734886 1.419579 5.813465 0.000000 4.620199 3.756342 3.464674 2.563389 4.821361 1.416498 5.941501 2.431262 0.000000 1.816783 2.417804 4.598454 3.847693 6.052763 2.455201 7.043239 1.405006 2.803460 0.000000 4.107713 2.478437 4.685889 3.863593 6.128569 2.463890 7.156525 2.815270 1.411385 2.430657 0.000000 2.796715 1.399491 5.170784 4.385337 6.672823 2.864601 7.659139 2.457483 2.455266 1.415104 1.416528 0.000000 5.390695 6.347747 1.108886 2.186440 2.183143 2.794221 2.807687 3.108046 3.862402 4.294185 4.875373 5.070798 0.000000 6.248368 6.378019 1.108845 2.186475 2.184255 2.797817 2.808703 3.742322 3.267143 4.776217 4.422086 5.081850 1.774191 0.000000 5.342795 6.249432 2.176456 1.108177 2.789128 2.167714 4.230159 2.727549 3.399235 4.102762 4.585082 4.884323 2.532845 3.091666 0.000000 6.200059 6.270048 2.178261 1.107806 2.797468 2.164467 4.236823 3.426397 2.693499 4.596712 4.089221 4.885894 3.092818 2.530727 1.776630 0.000000 7.310585 8.363437 2.178010 2.802015 1.109324 4.218982 2.181691 4.816737 5.300430 6.201717 6.592105 6.994143 2.535966 3.096339 2.552770 3.119040 0.000000 7.965920 8.388281 2.178611 2.802600 1.109418 4.222591 2.181833 5.249904 4.884962 6.546432 6.265815 7.003882 3.096031 2.538478 3.108248 2.562569 1.774821 0.000000 7.846826 8.888771 2.842312 4.288085 2.198637 5.302357 1.106301 5.720083 6.227752 6.897147 7.330350 7.641775 2.624087 3.171554 4.457998 4.805513 2.548098 3.108740 0.000000 8.462675 8.910574 2.841604 4.287734 2.198633 5.304057 1.106333 6.090124 5.874765 7.208962 7.035095 7.649131 3.170065 2.624418 4.799285 4.461961 3.108642 2.549158 1.785227 0.000000 9.182853 10.013498 3.536960 4.777330 2.202872 6.074273 1.105495 6.773277 6.887074 8.049505 8.152711 8.688336 3.823859 3.824711 4.913144 4.921429 2.528784 2.528016 1.786748 1.786803 0.000000 2.898772 4.578399 3.397953 2.765424 4.585279 2.185501 5.616968 1.095203 3.431146 2.161215 3.910293 3.439986 2.928162 4.036204 2.558247 3.772698 4.450374 5.247562 5.389366 6.066953 6.514719 0.000000 5.716186 4.642854 3.576795 2.772782 4.733605 2.176719 5.842268 3.428319 1.096032 3.899438 2.169155 3.441789 4.232256 3.206280 3.720250 2.481899 5.333858 4.563618 6.307308 5.665765 6.714957 4.344539 0.000000 4.973882 2.733238 5.514667 4.741436 6.909300 3.455163 7.892698 3.913236 2.179335 3.427775 1.097981 2.177446 5.793902 5.100047 5.530795 4.788272 7.458159 6.934382 8.137971 7.656387 8.875440 5.008257 2.496804 0.000000 3.980871 0.989236 6.973028 6.232927 8.483477 4.729121 9.400852 4.432170 3.940056 3.251666 2.538973 1.977941 6.911317 6.704653 6.803120 6.582439 8.893152 8.735320 9.405536 9.253831 10.448528 5.380695 4.653543 2.369924 0.000000 C10H13ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:7,5,3,4,9,11,8,6,10,12,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:25ClOCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5152055 0.3305637 0.2883288 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= 5253 NPrTT= 25941 LenC2= 4751 LenP2D= 15885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.15D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -923.169200220962 -923.228231324452 -0.059031103490 -923.405637195228 -0.177405870776 -923.410766897010 -0.005129701782 -923.436896209885 -0.026129312876 -923.437354681917 -0.000458472032 -923.437412702070 -0.000058020153 -923.437424200108 -0.000011498038 -923.437305049800 0.000119150308 -923.437305075200 -0.000000025400 -923.437305226931 -0.000000151731 -923.437305333913 -0.000000106981 -923.437305345098 -0.000000011185 -923.437305345196 -0.000000000099 -923.437305345213 -0.000000000017 -923.437305345233 -0.000000000019 -923.437305345 16 9.197200691913e+02 -3.639521111585e+03 1.062280713004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 2.59D+02 9.20D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 8.17D+01 1.86D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 3.17D-01 8.12D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 1.99D-04 2.53D-03. 41 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 2.31D-08 2.10D-05. 5 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 2.19D-12 3.39D-07. 1 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 7.77D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 347 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.364 4.635 125.737 -13.006 4.623 74.588 265.043 20.448 246.861 -38.687 14.030 118.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.700S Wed May 3 07:00:08 2017 -100.69594 -18.80166 -9.98105 -9.96261 -9.92037 -9.91903 -9.91606 -9.91421 -9.90144 -9.89374 -9.89310 -9.88249 -9.17480 -7.00084 -6.98685 -6.98618 -0.98185 -0.80476 -0.76218 -0.72585 -0.69298 -0.67111 -0.64364 -0.58689 -0.56524 -0.53021 -0.51791 -0.50325 -0.44511 -0.42755 -0.41351 -0.40275 -0.38521 -0.38407 -0.37061 -0.36394 -0.35507 -0.33533 -0.33005 -0.31016 -0.30452 -0.30175 -0.29499 -0.28668 -0.28050 -0.27529 -0.25804 -0.22412 -0.19766 -0.04768 -0.03287 -0.01235 0.02784 0.08369 0.08443 0.09116 0.10032 0.11852 0.12617 0.13722 0.13955 0.15253 0.15876 0.16562 0.17132 0.17704 0.18199 0.19308 0.19615 0.20363 0.22715 0.22792 0.24816 0.25808 0.26876 0.27418 0.28670 0.29307 0.30346 0.30808 0.32429 0.32816 0.33295 0.34489 0.35280 0.35834 0.37432 0.37948 0.38400 0.39075 0.39792 0.41979 0.42128 0.43891 0.45318 0.47281 0.47658 0.49061 0.50987 0.51960 0.54816 0.56671 0.58475 0.61412 0.63853 0.65280 0.67219 0.68018 0.72218 0.73848 0.74321 0.77723 0.79862 0.84436 0.86968 0.90280 0.92505 0.93594 0.94484 0.98222 0.99913 1.01684 1.03529 1.05437 1.06071 1.08316 1.09621 1.10663 1.13615 1.14537 1.16103 1.19425 1.19878 1.30761 1.31970 1.39583 1.46121 1.71395 5.88587 5.91932 5.91988 8.83064 22.28641 22.49974 22.53993 22.57011 22.61354 22.64205 22.66713 22.67459 22.68824 22.77563 41.51060 217.73345 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O C C C C C C C C C C H H H H H H H H H H H H H -0.033589 -0.410093 -0.355448 -0.559683 -0.339061 0.542541 -0.694519 -0.394715 -0.416506 -0.269054 -0.357880 0.361705 0.206229 0.204002 0.205702 0.203522 0.195469 0.194598 0.212521 0.211185 0.216959 0.259807 0.236697 0.219830 0.359783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.033589 -0.050310 0.054782 -0.150459 0.051006 0.542541 -0.053854 -0.134908 -0.179809 -0.269054 -0.138050 0.361705 0.00000 8.20743018e-01 1.19125297e+00 1.50354840e-02 1.63363900e+02 4.63488123e+00 1.25737266e+02 -1.30060100e+01 4.62258416e+00 7.45884211e+01 -9.4773 -6.9294 -4.4109 -0.0032 -0.0027 -0.0015 8.4610 56.6707 62.7669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.9578 56.6649 62.7310 103.7793 139.0400 181.4390 200.3447 229.3880 248.7598 283.0381 323.5289 339.2599 383.2089 414.4655 436.2526 483.3130 510.8525 599.8459 675.2242 713.2708 732.7535 761.6961 787.8572 800.1489 870.2461 877.0534 905.8589 920.0436 932.1946 1010.4926 1030.3900 1069.1673 1075.9921 1106.0469 1120.4945 1160.3327 1206.2034 1211.9895 1256.1829 1261.8654 1270.3033 1285.4632 1289.9504 1323.6349 1347.9422 1385.7782 1388.7064 1405.0506 1465.2802 1470.1135 1477.4482 1480.9791 1488.6326 1498.6431 1579.2691 1622.9164 2962.2871 2969.3837 2973.3967 2980.3634 3002.0816 3021.2209 3046.7305 3070.4099 3072.0704 3112.6038 3141.9274 3149.6639 3585.9005 3.4289 4.3205 1.7452 2.2715 5.2732 4.2832 4.7283 1.1738 4.4535 3.3671 3.3878 1.2114 5.4258 3.4611 3.1156 4.2383 5.4836 3.8990 6.8305 3.6433 1.0766 4.7012 1.2032 1.4857 3.1603 1.8533 1.7024 1.2721 1.3641 4.1058 3.1081 2.5564 1.4195 2.1927 1.3939 1.1968 1.4936 1.9388 1.3389 2.6613 1.3302 1.1547 1.2418 1.4457 1.5650 5.4331 1.2134 3.3997 1.0723 1.0778 1.0426 1.0720 1.0899 3.0534 6.6837 7.1284 1.0587 1.0589 1.0370 1.0593 1.0990 1.1023 1.1046 1.1008 1.0993 1.0880 1.0954 1.0928 1.0661 0.0000 0.0082 0.0040 0.0144 0.0601 0.0831 0.1118 0.0364 0.1624 0.1589 0.2089 0.0821 0.4694 0.3503 0.3494 0.5833 0.8432 0.8266 1.8348 1.0921 0.3406 1.6070 0.4400 0.5604 1.4101 0.8399 0.8230 0.6344 0.6984 2.4701 1.9442 1.7217 0.9683 1.5805 1.0311 0.9494 1.2803 1.6780 1.2448 2.4968 1.2647 1.1242 1.2174 1.4924 1.6754 6.1473 1.3787 3.9543 1.3564 1.3724 1.3408 1.3853 1.4231 4.0404 9.8215 11.0619 5.4735 5.5010 5.4017 5.5440 5.8359 5.9279 6.0410 6.1141 6.1127 6.2105 6.3710 6.3871 8.0766 0.5749 0.1677 0.0907 0.0737 0.5325 3.0783 0.3625 0.2426 0.8494 5.2251 9.5519 129.9747 0.9924 0.1890 8.5375 11.2609 7.6323 15.6648 14.0656 2.5183 7.6894 23.1558 2.4629 41.1560 18.9413 11.1616 9.3607 5.1756 0.2211 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