Gaussian 09 GINC-KIMIK2075 CBGUSER 000276236 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.60099999999989 0 1 AuxInfo=1/0/N:15,12,14,16,11,13,17,6,7,10,8,5,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:25ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s6;s7;s8;s10;s12s14;s11;s1s13s16;s3s4s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31706.inp" -scrdir="/scratch/" chk=000276236.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276236 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R26 R27 1 2 3 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 9 18 25 18 6 7 10 8 11 9 12 9 13 14 18 16 19 15 20 17 21 15 22 23 17 24 1.7213 1.2016 1.3826 0.997 1.2114 1.4837 1.4338 1.3925 1.4334 1.3836 1.5018 1.3794 1.506 1.377 1.4244 1.4746 1.4122 1.0978 1.4113 1.0931 1.4126 1.0921 1.3851 1.0972 1.0902 1.3885 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 6 6 7 5 5 8 5 5 9 6 6 9 2 2 7 5 5 14 6 6 16 7 7 15 8 8 17 10 10 15 12 12 14 11 11 17 1 1 13 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 14 18 18 16 19 19 15 20 20 17 21 21 15 22 22 14 23 23 17 24 24 13 16 16 4 10 10 111.9407 107.79 133.4657 118.7419 108.3938 132.032 119.5739 110.0269 122.4825 127.4902 109.5436 122.1788 128.2773 127.7394 128.0162 104.2444 118.509 123.835 117.6559 119.0835 121.792 119.1228 118.3057 120.807 120.8872 116.8539 121.8187 121.3274 121.7735 118.2544 119.9719 120.1857 119.5249 120.2892 119.9921 119.4214 120.5864 118.289 119.3944 122.3165 117.8143 110.7052 131.4779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 D66 25 25 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 5 5 14 14 6 6 19 19 7 7 20 20 8 8 21 21 10 10 22 22 11 11 24 24 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 4 10 8 11 8 11 9 12 9 12 14 18 14 18 9 13 9 13 16 19 16 19 2 8 2 8 15 20 15 20 2 7 2 7 17 21 17 21 15 22 15 22 3 4 3 4 17 24 17 24 14 23 14 23 1 16 1 16 12 23 12 23 1 13 1 13 0.097 -179.379 -0.3509 179.4544 179.0604 -1.1343 0.1873 179.9604 -179.3255 0.4477 -179.6341 0.5123 -0.2733 179.873 0.3791 -179.7994 -179.4546 0.3669 179.8058 -0.6772 -0.4066 179.1104 -179.9915 0.0372 0.2497 -179.7217 -0.2358 179.8456 179.4956 -0.4229 179.7708 -0.258 -0.0368 179.9345 -0.0739 179.9826 179.7118 -0.2317 -0.0921 179.757 179.7706 -0.3802 -164.8813 15.7373 15.2639 -164.1175 0.1724 -179.9509 -179.3576 0.519 -0.1415 -179.9865 179.777 -0.068 179.9249 -0.1713 -0.1313 179.7726 0.3086 -179.8476 -179.538 0.3058 -179.9718 0.1253 0.1529 -179.7499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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= 8001 NPrTT= 41439 LenC2= 7111 LenP2D= 23970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.13D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00914 0.01393 0.01610 0.01674 0.01715 0.01771 0.01812 0.01900 0.01947 0.02012 0.02034 0.02088 0.02094 0.02110 0.02151 0.02161 0.02195 0.02220 0.02776 0.04336 0.05947 0.13565 0.15907 0.15999 0.16000 0.16006 0.16008 0.16060 0.20115 0.22173 0.22474 0.23631 0.24161 0.24472 0.24969 0.24995 0.25003 0.25013 0.25223 0.27465 0.28827 0.31164 0.32210 0.33640 0.33934 0.34103 0.34465 0.34543 0.34567 0.34796 0.35899 0.36703 0.38175 0.40958 0.41877 0.42334 0.43161 0.44964 0.46165 0.46857 0.47081 0.47943 0.48169 0.48644 0.50338 0.73018 0.90377 1.01722 RFO step: Lambda=-3.63301634D-07. 1 2 0.00060373 0.00000037 0.00000088 0.00000083 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 R26 R27 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 D60 D61 D62 D63 D64 D65 D66 3.43978 2.38274 2.65662 1.87939 2.37357 2.84122 2.71096 2.69600 2.70681 2.66689 2.83453 2.64390 2.82738 2.64772 2.70893 2.81262 2.68270 2.06030 2.67686 2.06929 2.66716 2.06674 2.65592 2.06446 2.06775 2.66291 2.06740 1.88905 1.87290 2.35904 2.05125 1.88755 2.32731 2.06832 1.91893 2.15914 2.20512 1.91335 2.14862 2.22122 2.21909 2.23204 1.83205 2.06782 2.16524 2.05012 2.08183 2.10241 2.09894 2.06537 2.08799 2.12982 2.03991 2.10926 2.13401 2.13670 2.05259 2.09390 2.08609 2.10517 2.09192 2.10075 2.09152 2.09092 2.07734 2.07891 2.12694 2.09098 1.95946 2.23275 0.00043 3.14152 -0.00067 3.14093 3.14106 -0.00052 0.00082 -3.14130 -3.14089 0.00018 3.14123 -0.00009 -0.00020 -3.14153 0.00027 -3.14151 -3.14133 0.00008 3.14147 -0.00031 -0.00011 3.14129 3.14105 -0.00066 0.00001 3.14149 0.00000 -3.14133 3.14097 -0.00036 -3.14148 0.00022 0.00030 -3.14118 0.00004 -3.14145 3.14141 -0.00008 0.00007 3.14131 3.14141 -0.00054 -3.14159 -0.00055 0.00027 3.14131 0.00003 -3.14144 -3.14137 0.00035 -0.00014 -3.14125 3.14118 0.00007 3.14120 -0.00012 -0.00049 3.14137 0.00011 3.14122 -3.14112 -0.00001 -3.14124 0.00009 0.00023 3.14155 -0.00009 0.00030 0.00010 0.00007 -0.00003 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00005 -0.00002 0.00005 -0.00002 -0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00009 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00002 0.00004 -0.00006 -0.00018 0.00015 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00004 -0.00006 0.00010 -0.00001 -0.00007 0.00008 0.00000 -0.00003 0.00003 -0.00005 -0.00002 0.00007 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 -0.00008 0.00010 -0.00008 0.00007 -0.00001 -0.00049 0.00040 0.00035 0.00028 0.00009 0.00002 -0.00031 -0.00027 -0.00010 -0.00006 0.00043 0.00031 0.00015 0.00003 -0.00026 -0.00016 -0.00020 -0.00010 0.00017 0.00022 0.00009 0.00015 0.00027 0.00015 0.00023 0.00011 -0.00004 -0.00009 0.00000 -0.00004 -0.00005 0.00008 -0.00016 -0.00003 0.00007 -0.00007 0.00019 0.00005 -0.00014 -0.00006 -0.00003 0.00005 0.00064 0.00161 0.00053 0.00150 -0.00006 0.00007 -0.00011 0.00001 0.00005 -0.00001 0.00010 0.00003 -0.00017 -0.00003 -0.00003 0.00011 0.00004 0.00010 -0.00005 0.00002 0.00017 0.00003 0.00005 -0.00009 -0.00035 0.00033 0.00031 0.00016 0.00002 -0.00005 -0.00017 0.00002 -0.00005 0.00001 0.00002 0.00003 -0.00006 -0.00014 -0.00011 0.00014 -0.00005 -0.00007 -0.00007 -0.00004 0.00007 0.00003 0.00007 -0.00002 -0.00001 0.00004 0.00005 0.00016 0.00003 0.00001 -0.00004 0.00000 0.00027 -0.00027 0.00000 0.00004 -0.00004 -0.00001 0.00019 -0.00018 -0.00002 0.00003 -0.00001 0.00006 -0.00018 0.00012 0.00006 0.00030 -0.00036 -0.00002 0.00012 -0.00010 0.00019 0.00008 -0.00027 -0.00006 -0.00001 0.00007 0.00001 -0.00007 0.00006 0.00028 -0.00032 0.00004 0.00012 0.00033 -0.00045 -0.00042 0.00029 0.00012 -0.00001 -0.00026 0.00042 0.00020 0.00026 0.00004 -0.00041 -0.00007 -0.00028 0.00006 0.00010 -0.00042 -0.00007 -0.00059 -0.00026 -0.00040 -0.00008 -0.00021 0.00051 0.00053 0.00027 0.00030 0.00021 0.00025 -0.00014 -0.00010 0.00005 0.00001 0.00045 0.00041 0.00006 0.00001 0.00020 0.00015 0.00001 0.00001 -0.00015 -0.00015 -0.00002 -0.00010 0.00047 0.00039 0.00092 0.00065 0.00041 0.00013 -0.00013 -0.00023 -0.00016 -0.00026 -0.00014 -0.00019 -0.00010 -0.00015 0.00005 0.00014 0.00005 0.00014 0.00013 0.00017 0.00021 0.00025 0.00001 -0.00008 0.00011 0.00002 -0.00031 0.00031 0.00026 0.00014 0.00000 -0.00007 -0.00015 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00008 -0.00011 -0.00009 0.00012 -0.00004 -0.00006 -0.00009 -0.00004 0.00004 0.00001 0.00006 -0.00004 -0.00001 0.00002 0.00003 0.00019 0.00003 -0.00002 -0.00001 0.00000 0.00023 -0.00023 -0.00001 0.00003 -0.00002 -0.00002 0.00016 -0.00014 -0.00002 0.00002 0.00001 0.00003 -0.00025 0.00022 0.00005 0.00023 -0.00028 -0.00002 0.00009 -0.00007 0.00014 0.00006 -0.00020 -0.00004 0.00001 0.00003 0.00002 -0.00006 0.00005 0.00023 -0.00026 0.00003 0.00010 0.00025 -0.00035 -0.00049 0.00037 0.00012 -0.00049 0.00014 0.00077 0.00048 0.00035 0.00006 -0.00072 -0.00034 -0.00038 0.00000 0.00053 -0.00010 0.00008 -0.00056 -0.00053 -0.00056 -0.00028 -0.00031 0.00068 0.00076 0.00036 0.00044 0.00048 0.00040 0.00008 0.00001 0.00001 -0.00007 0.00045 0.00038 0.00001 0.00009 0.00004 0.00012 0.00008 -0.00006 0.00004 -0.00009 -0.00016 -0.00016 0.00043 0.00044 0.00157 0.00226 0.00094 0.00163 -0.00019 -0.00017 -0.00027 -0.00025 -0.00009 -0.00020 -0.00001 -0.00012 -0.00012 0.00011 0.00002 0.00024 0.00017 0.00027 0.00016 0.00027 0.00018 -0.00005 0.00016 -0.00007 3.43946 2.38305 2.65687 1.87954 2.37356 2.84115 2.71081 2.69601 2.70678 2.66687 2.83453 2.64392 2.82730 2.64761 2.70884 2.81274 2.68266 2.06024 2.67677 2.06925 2.66720 2.06675 2.65599 2.06442 2.06773 2.66292 2.06743 1.88924 1.87292 2.35902 2.05124 1.88755 2.32754 2.06809 1.91891 2.15917 2.20510 1.91333 2.14878 2.22108 2.21907 2.23206 1.83206 2.06785 2.16500 2.05034 2.08188 2.10264 2.09866 2.06535 2.08808 2.12975 2.04006 2.10932 2.13380 2.13666 2.05260 2.09393 2.08611 2.10511 2.09197 2.10097 2.09126 2.09095 2.07744 2.07916 2.12658 2.09049 1.95983 2.23287 -0.00006 -3.14152 0.00010 3.14141 3.14141 -0.00046 0.00010 3.14154 -3.14127 0.00017 -3.14142 -0.00019 -0.00013 3.14110 -0.00026 3.14112 3.14157 -0.00024 -3.14104 0.00045 0.00025 -3.14145 3.14153 -0.00025 0.00009 3.14150 0.00001 -3.14140 3.14143 0.00001 -3.14147 0.00031 0.00034 -3.14106 0.00011 -3.14151 3.14146 -0.00017 -0.00009 3.14115 -3.14134 -0.00010 -3.14002 0.00171 0.00120 -3.14024 -0.00016 3.14158 3.14154 0.00009 -0.00023 -3.14145 3.14118 -0.00004 3.14108 -0.00001 -0.00047 -3.14157 0.00028 3.14150 -3.14096 0.00026 -3.14106 0.00003 0.00039 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000041 0.004309 0.000604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.968100e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 9 18 25 18 6 7 10 8 11 9 12 9 13 14 18 16 19 15 20 17 21 15 22 23 17 24 1.8203 1.2609 1.4058 0.9945 1.256 1.5035 1.4346 1.4267 1.4324 1.4113 1.5 1.3991 1.4962 1.4011 1.4335 1.4884 1.4196 1.0903 1.4165 1.095 1.4114 1.0937 1.4055 1.0925 1.0942 1.4092 1.094 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 6 6 7 5 5 8 5 5 9 6 6 9 2 2 7 5 5 14 6 6 16 7 7 15 8 8 17 10 10 15 12 12 14 11 11 17 1 1 13 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 14 18 18 16 19 19 15 20 20 17 21 21 15 22 22 14 23 23 17 24 24 13 16 16 4 10 10 108.2347 107.3091 135.1631 117.5278 108.1487 133.3451 118.5062 109.9463 123.7096 126.3441 109.6269 123.1067 127.2663 127.1446 127.8864 104.9689 118.4774 124.0592 117.4635 119.2803 120.4591 120.2606 118.3371 119.6331 122.0298 116.8785 120.8519 122.2696 122.424 117.6047 119.9714 119.5242 120.6174 119.8585 120.3638 119.8352 119.801 119.0229 119.1127 121.8645 119.8044 112.2686 127.927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 25 25 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 5 5 14 14 6 6 19 19 7 7 20 20 8 8 21 21 10 10 22 22 11 11 24 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 18 18 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 4 10 8 11 8 11 9 12 9 12 14 18 14 18 9 13 9 13 16 19 16 19 2 8 2 8 15 20 15 20 2 7 2 7 17 21 17 21 15 22 15 22 3 4 3 4 17 24 17 24 14 23 14 23 1 16 1 16 12 23 12 23 1 13 1 0.0247 -180.004 -0.0386 179.9619 179.9697 -0.0298 0.0471 180.0167 -179.9595 0.01 -180.0205 -0.0052 -0.0115 180.0038 0.0153 180.0048 180.0148 0.0044 -180.0069 -0.0177 -0.0063 -180.0172 179.9689 -0.0375 0.0004 179.9939 0.0 -179.9851 179.9644 -0.0206 -179.9938 0.0127 0.0172 -179.9763 0.0021 -179.9921 179.9897 -0.0045 0.0038 179.9835 -180.0106 -0.0308 -179.9999 -0.0314 0.0153 -180.0162 0.0019 180.009 180.0127 0.0198 -0.0082 -179.9805 179.9765 0.0042 179.9778 -0.0068 -0.0281 -180.0126 0.0065 179.9789 -179.9729 -0.0004 -179.9796 0.0049 0.0133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.60099999999989 AuxInfo=1/0/N:15,12,14,16,11,13,17,6,7,10,8,5,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:25ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s6;s7;s8;s10;s12s14;s11;s1s13s16;s3s4s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.706542 0.000000 8.696836 7.143720 0.000000 6.805626 6.542558 2.223030 0.000000 5.956705 3.566704 3.660558 3.075233 0.000000 4.500065 3.564714 4.557513 3.239142 1.483734 0.000000 6.324363 2.430695 4.760675 4.490022 1.433810 2.357380 0.000000 3.956656 2.437450 5.868516 4.669991 2.366040 1.433360 2.374116 0.000000 5.289206 1.201635 6.034535 5.344142 2.405392 2.401435 1.501764 1.506026 0.000000 7.118027 4.810456 2.351055 2.451099 1.392544 2.642604 2.432123 3.741064 3.712053 0.000000 4.006602 4.812006 4.700447 2.858780 2.620071 1.383588 3.719967 2.434423 3.707071 3.368172 0.000000 7.681993 3.080162 4.927453 5.231098 2.466337 3.680175 1.379387 3.725339 2.584483 2.844818 5.001576 0.000000 2.694990 3.101993 7.011447 5.542770 3.683050 2.460247 3.725452 1.376974 2.594885 5.018709 2.849812 5.045774 0.000000 8.368641 5.152994 2.646584 3.640116 2.421101 3.871644 2.761905 4.716614 4.252094 1.424439 4.759864 2.424095 6.072703 0.000000 8.614908 4.470744 4.022530 4.869218 2.818824 4.273499 2.395999 4.719706 3.834343 2.454668 5.421879 1.411336 6.091699 1.385114 0.000000 2.690160 5.183733 6.073412 4.122614 3.852606 2.409996 4.707217 2.777498 4.267779 4.753793 1.412185 6.065211 2.453740 6.120906 6.668593 0.000000 1.721260 4.486091 7.064695 5.279886 4.238416 2.778841 4.691624 2.376748 3.828434 5.402116 2.425437 6.066086 1.412637 6.647832 6.928530 1.388547 0.000000 7.358720 6.095198 1.382577 1.211362 2.529859 3.237675 3.819426 4.595050 4.932763 1.474564 3.359584 4.317089 5.690631 2.480571 3.771460 4.749606 5.718247 0.000000 4.860011 5.732637 4.024662 1.972404 2.960213 2.172507 4.283292 3.446192 4.573592 3.244477 1.097766 5.426400 3.947277 4.666056 5.573361 2.169865 3.412462 2.763072 0.000000 8.147564 2.913402 5.984598 6.313508 3.457613 4.507356 2.154497 4.250729 2.864390 3.937841 5.874407 1.093056 5.456449 3.417987 2.184147 6.815449 6.627213 5.410054 6.400540 0.000000 2.856283 2.964176 7.993116 6.609647 4.525176 3.458600 4.272250 2.162049 2.896887 5.903081 3.941895 5.478006 1.092105 6.833997 6.667234 3.442409 2.189172 6.694069 5.039284 5.687338 0.000000 9.283000 6.244373 2.236389 3.837090 3.406057 4.791492 3.859119 5.750628 5.347888 2.170873 5.511235 3.419893 7.087651 1.097230 2.154287 6.910609 7.564315 2.650146 5.229225 4.327317 7.888543 0.000000 9.669960 5.208980 4.630949 5.781231 3.909004 5.361296 3.384211 5.746685 4.739412 3.441231 6.508753 2.167247 7.108202 2.151830 1.090218 7.758528 7.994856 4.632348 6.626962 2.509740 7.619651 2.483152 0.000000 2.844711 6.270272 6.496814 4.407009 4.770540 3.396936 5.737748 3.869749 5.358860 5.503943 2.168603 7.076698 3.441231 6.912295 7.583809 1.092295 2.159788 5.239736 2.483042 7.866679 4.341627 7.608315 8.672349 0.000000 9.045260 8.007569 0.996986 2.324956 4.467984 5.172211 5.662877 6.549945 6.866895 3.238969 5.069756 5.906910 7.598631 3.636868 5.015218 6.369687 7.485452 1.983829 4.226742 6.971312 8.623579 3.155232 5.597326 6.635407 0.000000 0.6588377 0.2575626 0.1855746 -10.00299 -9.97518 -9.95227 -9.94920 -9.93752 -9.93529 -9.93406 -9.93317 -9.93022 -9.92958 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71615 -18.81661 -18.78065 -18.77683 -10.05389 -10.00299 -9.97518 -9.95227 -9.94920 -9.93752 -9.93529 -9.93406 -9.93317 -9.93022 -9.92958 -9.92935 -9.92873 -9.91966 -9.19738 -7.02263 -7.00941 -7.00858 -1.05052 -1.00195 -0.95943 -0.84809 -0.83176 -0.79287 -0.74494 -0.73250 -0.70996 -0.67071 -0.63161 -0.62771 -0.57935 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2.708879 2.446472 3.791109 3.734402 0.000000 4.123055 4.873762 4.908733 2.901547 2.676753 1.411255 3.760942 2.443944 3.718002 3.483913 0.000000 7.819121 3.092883 5.001346 5.266185 2.498659 3.717960 1.399093 3.740496 2.587424 2.872212 5.077104 0.000000 2.792528 3.121206 7.195343 5.587118 3.725561 2.491428 3.746818 1.401114 2.596234 5.105375 2.871969 5.072477 0.000000 8.568624 5.196117 2.682372 3.695279 2.457757 3.933484 2.773231 4.755169 4.264111 1.433502 4.876168 2.438038 6.141967 0.000000 8.791379 4.493838 4.083453 4.935757 2.868126 4.336382 2.417735 4.754067 3.845884 2.488119 5.533913 1.416533 6.145479 1.405454 0.000000 2.791938 5.227046 6.301479 4.192236 3.909079 2.442678 4.742477 2.789253 4.272620 4.871745 1.419623 6.127587 2.465291 6.234668 6.770140 0.000000 1.820252 4.509178 7.290950 5.355810 4.297467 2.822194 4.723470 2.396509 3.830767 5.517470 2.454273 6.112317 1.411401 6.749251 7.011302 1.409150 0.000000 7.625966 6.190553 1.405821 1.256037 2.574694 3.330882 3.849879 4.675591 4.977231 1.488374 3.514827 4.357549 5.818722 2.497626 3.813391 4.918594 5.885242 0.000000 4.974507 5.784674 4.241908 2.029453 2.999866 2.177214 4.311291 3.441368 4.570955 3.354124 1.090264 5.498220 3.962186 4.787091 5.688957 2.182646 3.441622 2.928160 0.000000 8.228774 2.872871 6.066215 6.344822 3.477242 4.519389 2.161376 4.232594 2.841043 3.966722 5.920491 1.095021 5.437019 3.444340 2.202487 6.839401 6.626111 5.452534 6.448666 0.000000 2.954679 2.939200 8.156104 6.646996 4.547404 3.479319 4.267566 2.175059 2.878974 5.965411 3.965535 5.465935 1.093670 6.870349 6.680372 3.464716 2.199191 6.803526 5.055781 5.622748 0.000000 9.489382 6.281886 2.231796 3.904692 3.435428 4.850550 3.865650 5.785904 5.355072 2.167885 5.630750 3.430236 7.156794 1.092465 2.168608 7.031359 7.670726 2.649685 5.361259 4.355533 7.924627 0.000000 9.846950 5.234568 4.670840 5.854352 3.962153 5.428407 3.417733 5.786602 4.761857 3.471776 6.625052 2.186929 7.164513 2.168837 1.094204 7.863858 8.079670 4.666448 6.748699 2.554603 7.633138 2.495975 0.000000 2.909935 6.312830 6.754291 4.506455 4.836525 3.434624 5.780057 3.883159 5.365957 5.638611 2.181183 7.150134 3.448635 7.047222 7.703129 1.094019 2.171390 5.433705 2.513337 7.900339 4.361608 7.756080 8.796276 0.000000 9.312494 8.105064 0.994531 2.345826 4.511649 5.253538 5.700197 6.625331 6.912926 3.254936 5.205975 5.961835 7.722904 3.674511 5.077073 6.532866 7.650320 1.959695 4.375109 7.036065 8.732852 3.189353 5.654354 6.832901 0.000000 0.6549714 0.2450070 0.1783071 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= 195 195 195 195 195 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 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= 8001 NPrTT= 41439 LenC2= 7081 LenP2D= 23782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.17D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 195 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1222.08010230974 -1222.05025829689 0.029844012847 -1222.27644081450 -0.226182517611 -1222.28438994234 -0.007949127837 -1222.38033992345 -0.095949981109 -1222.38344056006 -0.003100636605 -1222.38397535481 -0.000534794759 -1222.38410191174 -0.000126556930 -1222.38411648723 -0.000014575481 -1222.38411898109 -0.000002493867 -1222.38412952055 -0.000010539461 -1222.38412965253 -0.000000131974 -1222.38412955047 0.000000102058 -1222.38412990748 -0.000000357008 -1222.38412992379 -0.000000016316 -1222.38412992421 -0.000000000422 -1222.38412992428 -0.000000000068 -1222.38412992432 -0.000000000041 -1222.38412992430 0.000000000021 -1222.38412992 19 1.218551856019e+03 -5.462890242172e+03 1.726835531247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 402653184 MDV= 192312993 LenX= 192312993 LenY= 192271748 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36059992e+00 7.70083210e-01 -1.86138269e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.047035818 0.003873435 0.001662808 -0.024694627 -0.084545599 0.002746518 0.028982478 0.002552391 -0.009424538 -0.054019987 0.041662688 0.017376305 -0.014850555 -0.011499504 0.002208922 0.005429048 -0.015945146 0.000212749 -0.007803639 0.008480825 0.000200992 0.016246022 0.001280489 -0.000586830 0.021136741 0.081027939 -0.002738932 0.009785380 0.005040512 -0.000053538 -0.003856463 0.023441850 -0.001066515 0.006914697 -0.011194953 -0.000114901 -0.010242213 -0.001079238 0.000469699 0.010459476 0.011759621 -0.001238181 0.006112575 -0.013226093 0.000228638 0.006927979 0.010388641 -0.000669905 0.021571214 -0.011965690 -0.000602880 0.039725877 -0.026211978 -0.011716747 -0.002245725 -0.005643383 0.001076214 -0.001280909 -0.001456543 0.000053503 -0.000449432 -0.001337645 0.000052208 -0.003486957 -0.001262353 0.000043375 0.003080991 -0.000544274 0.000000316 -0.001625633 0.000497298 0.000069869 -0.004780520 -0.004093289 0.001810848 0.084545599 0.019546598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1222.40166868863 -1222.40178039315 -0.000111704521 -1222.40177920761 0.000001185543 -1222.40178118986 -0.000001982251 -1222.40179136278 -0.000010172922 -1222.40179094919 0.000000413590 -1222.40179160172 -0.000000652535 -1222.40179174008 -0.000000138361 -1222.40179180927 -0.000000069187 -1222.40179181069 -0.000000001417 -1222.40179181081 -0.000000000117 -1222.40179181081 -0.000000000009 -1222.40179181083 -0.000000000012 -1222.40179181 13 1.217531495072e+03 -5.421967458164e+03 1.706949857341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522804. IVT= 143436 IEndB= 143436 NGot= 402653184 MDV= 192312993 LenX= 192312993 LenY= 192271748 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714309 -18.826997 -18.784980 -18.777528 -10.059951 -10.006118 -9.985214 -9.962700 -9.959220 -9.948086 -9.941850 -9.940741 -9.940639 -9.938465 -9.938051 -9.937673 -9.936237 -9.928383 -9.193296 -7.019085 -7.005417 -7.004854 -1.035440 -0.968565 -0.952634 -0.840589 -0.818634 -0.785454 -0.744751 -0.730202 -0.709641 -0.673759 -0.632502 -0.627061 -0.581111 -0.565025 -0.539692 -0.526793 -0.484891 -0.475762 -0.455635 -0.449196 -0.441446 -0.421571 -0.419603 -0.415369 -0.409537 -0.401748 -0.400785 -0.385137 -0.368474 -0.358816 -0.357043 -0.345478 -0.343479 -0.335869 -0.330191 -0.311043 -0.294135 -0.279787 -0.270034 -0.261976 -0.256119 -0.251419 -0.223841 -0.223710 -0.137656 -0.116289 -0.070558 -0.038560 -0.024504 -0.024264 0.006043 0.025072 0.085569 0.087314 0.103597 0.107335 0.111784 0.120814 0.127142 0.128963 0.147361 0.157123 0.163904 0.170508 0.175329 0.197692 0.203758 0.224760 0.226691 0.228885 0.236979 0.245680 0.255686 0.258479 0.266173 0.270787 0.272747 0.286833 0.295448 0.311515 0.316523 0.325732 0.328508 0.335895 0.339605 0.340854 0.355017 0.357803 0.360953 0.364744 0.366735 0.368901 0.389256 0.399915 0.402175 0.411208 0.420479 0.427473 0.430026 0.451464 0.452850 0.461505 0.470265 0.476290 0.506555 0.509027 0.513174 0.533000 0.540057 0.548709 0.568870 0.578420 0.591140 0.607412 0.611933 0.628674 0.642729 0.648197 0.652204 0.681996 0.695638 0.709958 0.759972 0.762612 0.771811 0.790537 0.797019 0.801750 0.802455 0.815622 0.834967 0.850803 0.904587 0.926416 0.934925 0.945111 0.978303 0.986124 0.991746 1.020922 1.031684 1.045380 1.071984 1.096531 1.110296 1.148125 1.157994 1.189916 1.198535 1.226522 1.276178 1.315942 1.359345 1.424839 1.446045 1.597878 1.688125 1.751873 5.864611 5.897747 5.899781 8.815890 22.205398 22.414919 22.474780 22.497248 22.554837 22.579934 22.588636 22.611520 22.667659 22.683741 22.700086 22.720259 22.770431 22.779036 41.446692 41.534409 41.539660 217.721350 137.016862 29.116097 29.116604 29.116794 15.956522 15.953832 15.956257 15.953372 15.953880 15.953078 15.953788 15.953013 15.954146 15.954597 15.951058 15.951069 15.955202 15.953613 21.398155 20.479069 20.497490 20.497785 2.500705 2.647457 2.853663 1.579759 1.847862 2.005026 1.878050 1.719936 1.677776 1.915304 1.693190 1.722676 1.717551 1.605805 1.554762 1.659160 1.414984 1.667341 1.486454 1.621867 1.802651 1.374269 1.611476 1.502286 1.824447 1.232706 1.594949 1.976517 2.010739 1.196365 1.848450 1.669557 1.439483 1.698138 1.613176 1.523804 2.386186 2.402196 1.615531 1.442114 1.269948 2.490277 1.531904 2.346969 1.753127 1.761969 1.536260 1.720283 1.723748 2.713942 1.962254 1.610336 1.406987 1.906490 1.398564 1.634839 1.995859 1.405902 1.846750 1.389893 1.563398 1.409230 1.455913 1.405009 1.645240 1.292278 2.140840 1.502673 1.237541 1.767910 1.973501 1.236190 1.271090 1.522013 1.278537 2.187861 1.983625 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2018-03-19T10:58:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O C C C C C C C C C C C C C C H H H H H H H 0.005762 -0.105992 -0.446437 -0.244002 0.171297 0.294181 0.208397 0.192649 -0.307621 0.130656 -0.338120 -0.430917 -0.410338 -0.306806 -0.226783 -0.243076 -0.152583 0.122711 0.325268 0.285008 0.299293 0.282473 0.245927 0.260838 0.388213 0.00000 -10.00612 -9.98521 -9.96270 -9.95922 -9.94809 -9.94185 -9.94074 -9.94064 -9.93846 -9.93805 -9.93767 -9.93624 -9.92838 -9.19330 -7.01908 -7.00542 -7.00485 -1.03544 -0.96857 -0.95263 -0.84059 -0.81863 -0.78545 -0.74475 -0.73020 -0.70964 -0.67376 -0.63250 -0.62706 -0.58111 -0.56502 -0.53969 -0.52679 -0.48489 -0.47576 -0.45564 -0.44920 -0.44145 -0.42157 -0.41960 -0.41537 -0.40954 -0.40175 -0.40078 -0.38514 -0.36847 -0.35882 -0.35704 -0.34548 -0.34348 -0.33587 -0.33019 -0.31104 -0.29413 -0.27979 -0.27003 -0.26198 -0.25612 -0.25142 -0.22384 -0.22371 -0.13766 -0.11629 -0.07056 -0.03856 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97475 1.01004 1.09064 0.92558 1.78176 1.80342 1.80224 0.22890 0.22712 0.22785 0.65663 0.93337 0.91138 0.56139 0.96356 0.97350 1.13256 0.85910 0.98064 0.86338 1.32553 1.08308 0.94834 0.39134 0.22230 0.34215 1.13235 0.85939 0.95236 0.89302 1.10684 1.07182 1.26838 0.34194 0.29792 0.51820 1.13251 0.85917 0.97126 0.86888 1.17127 1.18341 1.02796 0.33596 0.33189 0.38726 1.17439 0.81364 0.75240 0.51518 0.91190 0.92233 0.74474 -0.13760 -0.09169 0.19782 1.17435 0.81374 0.75085 0.47244 0.88731 0.93460 0.77841 -0.17074 -0.15107 0.21713 1.17432 0.81374 0.75000 0.47255 0.91932 0.91173 0.78929 -0.01146 -0.26290 0.23836 1.17433 0.81371 0.75006 0.48224 0.92551 0.90651 0.78534 -0.09498 -0.16618 0.23753 1.17458 0.81362 0.78907 0.34594 0.92622 0.87741 0.68101 0.42061 0.11577 0.17637 1.17431 0.81388 0.74830 0.47992 0.92496 0.87729 0.81489 -0.16685 -0.04030 0.23793 1.17439 0.81393 0.75654 0.57832 0.92174 0.96350 0.72610 0.02682 0.16379 0.21824 1.17440 0.81396 0.75778 0.58526 0.92236 0.96821 0.71376 0.08428 0.19704 0.20359 1.17435 0.81393 0.75138 0.58809 0.93134 0.94033 0.75047 0.10665 0.14660 0.19862 1.17442 0.81395 0.75882 0.57070 0.94426 0.93531 0.71624 0.16118 0.01773 0.21693 1.17439 0.81412 0.75422 0.53579 0.93682 0.92125 0.75467 0.09512 -0.00115 0.24115 1.17440 0.81404 0.75499 0.53526 0.92098 0.93269 0.75355 0.02371 0.08980 0.22625 1.17451 0.81394 0.75071 0.65635 0.75628 0.95602 0.81807 -0.05100 -0.02784 0.25121 1.17464 0.81378 0.80375 0.25588 0.78593 0.92649 0.72522 0.07113 0.14683 0.17492 0.50406 0.16390 0.51096 0.19957 0.50724 0.18888 0.51043 0.20369 0.51401 0.24018 0.51056 0.22866 0.47056 0.13884 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 O O C C C C C C C C C C C C C C H H H H H H H -0.039992 -0.148412 -0.442226 -0.269568 0.196879 0.292985 0.205047 0.185943 -0.320617 0.135681 -0.343383 -0.420622 -0.401768 -0.309545 -0.226376 -0.225655 -0.098251 0.121429 0.332039 0.289470 0.303874 0.285888 0.245806 0.260780 0.390596 0.00000 1.55020305e+00 8.00447476e-01 -1.10106699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9402 2.0345 -0.2799 4.4433 -101.7297 -108.5629 -111.3603 -1.9146 -0.5763 -0.0542 5.4880 -1.3453 -4.1427 -1.9146 -0.5763 -0.0542 199.7837 43.0093 4.2825 86.0902 2.7049 -3.7364 38.6031 -5.5202 -3.2662 -2.0562 -5132.9043 -1951.3016 -133.2876 80.3432 120.6755 41.2499 27.3502 135.4827 29.4762 -961.2182 -912.3542 -352.8795 -0.5917 30.2005 20.6777 0 -1222.4017918 8.54E-9 7.188E-5 4.0801693,-1.0001838,-3.0799855,-1.423442,-0.4284468,-0.0403298 C01 [X(C14H7Cl1O3)] 1.5502031 0.8004475 -0.1101067 @ 0.000092073 -0.000011001 -0.000011753 -0.000081544 -0.000289665 0.000007347 0.000041677 0.000090830 0.000012189 0.000086770 0.000043147 0.000023513 -0.000048470 -0.000046538 0.000056420 0.000080609 0.000011620 -0.000044399 -0.000005459 0.000053364 -0.000056607 -0.000042929 0.000019835 -0.000021633 0.000061571 0.000327274 0.000034207 0.000067786 -0.000050920 0.000073741 -0.000010894 -0.000009284 0.000015212 0.000030752 -0.000004635 -0.000008898 0.000103329 -0.000008986 0.000013876 -0.000018808 0.000020545 -0.000014497 -0.000040024 -0.000045359 0.000003240 0.000051723 -0.000064520 0.000011635 -0.000178013 0.000031144 0.000012932 -0.000158508 -0.000150056 -0.000068903 -0.000033255 0.000000911 -0.000035444 0.000006322 0.000010581 -0.000000161 -0.000013101 0.000008149 -0.000005818 -0.000018441 -0.000014635 0.000002901 -0.000009234 -0.000005058 0.000012880 0.000014714 0.000018473 -0.000000502 0.000021355 0.000064787 -0.000011479 251.60099999999989 AuxInfo=1/0/N:15,12,14,16,11,13,17,6,7,10,8,5,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:25ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s6;s7;s8;s10;s12s14;s11;s1s13s16;s3s4s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000276236 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H7ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60099999999989 0 1 AuxInfo=1/0/N:15,12,14,16,11,13,17,6,7,10,8,5,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:25ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s6;s7;s8;s10;s12s14;s11;s1s13s16;s3s4s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32293.inp" -scrdir="/scratch/" chk=000276236-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276236 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000317 0.000077 0.002824 0.000786 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.384255e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1275.0843046569 202 472 202 66 66 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 0 251.60099999999989 AuxInfo=1/0/N:15,12,14,16,11,13,17,6,7,10,8,5,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:25ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s6;s7;s8;s10;s12s14;s11;s1s13s16;s3s4s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.803855 0.000000 9.026590 7.282803 0.000000 6.978486 6.590706 2.304186 0.000000 6.114864 3.620206 3.757370 3.065374 0.000000 4.642296 3.614854 4.703938 3.240595 1.503510 0.000000 6.453206 2.474631 4.837803 4.484760 1.434577 2.366858 0.000000 4.080025 2.479002 6.002653 4.672338 2.377791 1.432383 2.376515 0.000000 5.388525 1.260892 6.128752 5.332588 2.403343 2.393744 1.499969 1.496186 0.000000 7.332754 4.879281 2.403623 2.468001 1.426663 2.708879 2.446472 3.791108 3.734402 0.000000 4.123055 4.873762 4.908733 2.901547 2.676752 1.411256 3.760941 2.443943 3.718003 3.483913 0.000000 7.819121 3.092883 5.001347 5.266185 2.498659 3.717960 1.399094 3.740496 2.587424 2.872212 5.077104 0.000000 2.792528 3.121206 7.195344 5.587118 3.725561 2.491429 3.746818 1.401114 2.596234 5.105376 2.871969 5.072477 0.000000 8.568624 5.196116 2.682373 3.695279 2.457757 3.933484 2.773231 4.755168 4.264110 1.433502 4.876168 2.438038 6.141967 0.000000 8.791379 4.493839 4.083453 4.935757 2.868127 4.336382 2.417735 4.754067 3.845884 2.488118 5.533913 1.416533 6.145479 1.405453 0.000000 2.791938 5.227046 6.301479 4.192236 3.909079 2.442679 4.742477 2.789254 4.272620 4.871746 1.419623 6.127587 2.465291 6.234668 6.770140 0.000000 1.820251 4.509178 7.290950 5.355811 4.297467 2.822195 4.723470 2.396509 3.830768 5.517471 2.454274 6.112318 1.411401 6.749252 7.011303 1.409150 0.000000 7.625967 6.190554 1.405820 1.256037 2.574695 3.330883 3.849879 4.675591 4.977231 1.488375 3.514828 4.357550 5.818723 2.497626 3.813392 4.918594 5.885243 0.000000 4.974507 5.784674 4.241908 2.029453 2.999866 2.177214 4.311291 3.441368 4.570955 3.354124 1.090263 5.498221 3.962186 4.787091 5.688957 2.182646 3.441622 2.928160 0.000000 8.228774 2.872871 6.066215 6.344822 3.477242 4.519388 2.161376 4.232594 2.841043 3.966722 5.920491 1.095020 5.437019 3.444339 2.202488 6.839401 6.626111 5.452534 6.448666 0.000000 2.954679 2.939200 8.156104 6.646996 4.547404 3.479319 4.267566 2.175060 2.878975 5.965411 3.965535 5.465935 1.093669 6.870349 6.680373 3.464716 2.199191 6.803526 5.055781 5.622748 0.000000 9.489382 6.281886 2.231797 3.904692 3.435428 4.850550 3.865650 5.785903 5.355072 2.167884 5.630749 3.430237 7.156794 1.092465 2.168608 7.031359 7.670726 2.649685 5.361259 4.355533 7.924627 0.000000 9.846950 5.234569 4.670840 5.854352 3.962154 5.428407 3.417734 5.786602 4.761858 3.471777 6.625052 2.186930 7.164514 2.168837 1.094205 7.863858 8.079671 4.666448 6.748700 2.554603 7.633139 2.495975 0.000000 2.909935 6.312830 6.754291 4.506456 4.836525 3.434625 5.780057 3.883159 5.365957 5.638611 2.181183 7.150134 3.448635 7.047223 7.703129 1.094019 2.171390 5.433706 2.513337 7.900339 4.361608 7.756080 8.796277 0.000000 9.312494 8.105064 0.994531 2.345826 4.511649 5.253538 5.700197 6.625331 6.912926 3.254937 5.205974 5.961836 7.722904 3.674511 5.077073 6.532867 7.650320 1.959694 4.375109 7.036065 8.732852 3.189354 5.654355 6.832902 0.000000 C14H7ClO3 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 0 251.60099999999989 AuxInfo=1/0/N:15,12,14,16,11,13,17,6,7,10,8,5,9,18,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:25ClO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s5;s6;s2s7s8;s5;s6;s7;s8;s10;s12s14;s11;s1s13s16;s3s4s10;s11;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6549713 0.2450070 0.1783071 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= 8001 NPrTT= 41439 LenC2= 7081 LenP2D= 23782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.17D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1222.11026829418 -1221.99680139873 0.113466895457 -1222.27043418921 -0.273632790481 -1222.27333850773 -0.002904318525 -1222.37004525035 -0.096706742621 -1222.40083073353 -0.030785483177 -1222.40140537861 -0.000574645083 -1222.40164849278 -0.000243114170 -1222.40169909153 -0.000050598742 -1222.40170478494 -0.000005693411 -1222.40178964388 -0.000084858948 -1222.40178879967 0.000000844210 -1222.40179005475 -0.000001255077 -1222.40179006507 -0.000000010316 -1222.40179011605 -0.000000050978 -1222.40179011971 -0.000000003668 -1222.40179011998 -0.000000000270 -1222.40179011999 -0.000000000004 -1222.40179012001 -0.000000000023 -1222.40179012 19 1.217531450765e+03 -5.421967285617e+03 1.706949740075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523132. IVT= 143764 IEndB= 143764 NGot= 402653184 MDV= 192312665 LenX= 192312665 LenY= 192271420 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= 20503 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387042. 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= 20503 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= 1.15D-14 1.28D-09 XBig12= 9.03D+02 1.80D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.15D-14 1.28D-09 XBig12= 2.23D+02 3.32D+00. 75 vectors produced by pass 2 Test12= 1.15D-14 1.28D-09 XBig12= 1.30D+00 1.75D-01. 75 vectors produced by pass 3 Test12= 1.15D-14 1.28D-09 XBig12= 1.84D-03 5.86D-03. 71 vectors produced by pass 4 Test12= 1.15D-14 1.28D-09 XBig12= 5.74D-07 6.10D-05. 22 vectors produced by pass 5 Test12= 1.15D-14 1.28D-09 XBig12= 6.26D-11 7.29D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.28D-09 XBig12= 1.02D-14 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 395 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.976 -12.852 199.914 -0.010 -0.008 61.624 586.115 -27.110 481.547 -0.034 -0.035 92.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1501.200S 2018-03-19T11:04:47.000+01:00 -100.71432 -18.82699 -18.78497 -18.77753 -10.05995 -10.00612 -9.98522 -9.96270 -9.95922 -9.94809 -9.94185 -9.94074 -9.94064 -9.93847 -9.93805 -9.93767 -9.93624 -9.92838 -9.19331 -7.01909 -7.00543 -7.00486 -1.03544 -0.96857 -0.95263 -0.84059 -0.81864 -0.78546 -0.74475 -0.73020 -0.70964 -0.67376 -0.63250 -0.62706 -0.58111 -0.56503 -0.53969 -0.52679 -0.48489 -0.47576 -0.45564 -0.44920 -0.44144 -0.42157 -0.41960 -0.41537 -0.40954 -0.40175 -0.40078 -0.38514 -0.36847 -0.35882 -0.35704 -0.34548 -0.34348 -0.33587 -0.33019 -0.31105 -0.29413 -0.27979 -0.27004 -0.26198 -0.25612 -0.25141 -0.22384 -0.22371 -0.13766 -0.11629 -0.07056 -0.03856 -0.02450 -0.02427 0.00604 0.02508 0.08557 0.08731 0.10360 0.10735 0.11178 0.12081 0.12715 0.12896 0.14737 0.15714 0.16390 0.17052 0.17533 0.19769 0.20375 0.22477 0.22671 0.22888 0.23698 0.24567 0.25568 0.25848 0.26617 0.27079 0.27275 0.28683 0.29545 0.31152 0.31654 0.32574 0.32851 0.33591 0.33959 0.34085 0.35501 0.35781 0.36095 0.36475 0.36674 0.36890 0.38926 0.39991 0.40217 0.41121 0.42049 0.42748 0.43002 0.45147 0.45285 0.46150 0.47027 0.47630 0.50655 0.50902 0.51316 0.53299 0.54006 0.54871 0.56887 0.57842 0.59114 0.60742 0.61193 0.62867 0.64272 0.64820 0.65219 0.68197 0.69563 0.70996 0.75997 0.76261 0.77181 0.79052 0.79702 0.80174 0.80244 0.81562 0.83496 0.85079 0.90458 0.92642 0.93493 0.94510 0.97831 0.98612 0.99175 1.02091 1.03169 1.04537 1.07197 1.09656 1.11029 1.14810 1.15800 1.18992 1.19850 1.22655 1.27617 1.31594 1.35934 1.42483 1.44604 1.59788 1.68813 1.75189 5.86459 5.89774 5.89979 8.81588 22.20540 22.41492 22.47478 22.49725 22.55483 22.57993 22.58864 22.61152 22.66766 22.68374 22.70008 22.72026 22.77043 22.77903 41.44670 41.53441 41.53967 217.72134 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 O O C C C C C C C C C C C C C C H H H H H H H -0.039998 -0.148407 -0.442228 -0.269597 0.196742 0.293174 0.205018 0.185927 -0.320611 0.135618 -0.343442 -0.420579 -0.401800 -0.309483 -0.226353 -0.225620 -0.098280 0.121468 0.332036 0.289477 0.303887 0.285886 0.245804 0.260772 0.390591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O C C C C C C C C C C C C C C -0.039998 -0.148407 -0.051637 -0.269597 0.196742 0.293174 0.205018 0.185927 -0.320611 0.135618 -0.011405 -0.131102 -0.097913 -0.023597 0.019451 0.035151 -0.098280 0.121468 0.00000 -1.57222315e+00 -7.64144979e-01 9.60899363e-04 2.88976231e+02 -1.28520455e+01 1.99914376e+02 -9.65415352e-03 -8.35797622e-03 6.16236685e+01 -6.3775 -0.0011 -0.0004 0.0021 3.5492 8.3189 36.4525 57.6326 76.5090 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 36.4520 57.6300 76.5066 133.8284 147.3701 180.2733 192.9681 199.1413 246.7498 294.9105 330.3075 333.3610 347.2228 415.4834 421.9996 453.4116 480.7006 506.9441 559.0820 563.6884 577.2844 601.0424 608.0919 667.0620 672.7143 684.1718 729.4589 777.8917 779.5111 803.1372 835.9652 851.9409 865.4888 922.2156 943.9352 970.8756 993.8446 1008.2751 1008.8196 1033.3790 1062.7311 1088.8143 1107.4614 1160.6500 1172.0606 1191.9973 1208.2117 1252.8246 1269.2266 1315.3431 1365.2336 1382.7170 1415.1966 1432.1583 1456.6083 1469.3372 1567.6393 1584.1622 1599.7343 1612.9537 1633.8546 1640.3595 3147.4933 3164.5636 3165.3023 3169.3003 3188.1793 3196.4292 3532.9528 11.1328 7.0837 8.4999 11.9275 6.1684 4.8345 5.7989 10.3631 11.4804 9.4676 5.8633 6.7871 7.2309 3.7077 9.8858 3.6757 4.6981 7.2332 2.7897 7.2695 6.6106 1.3499 4.9008 8.0105 4.5981 6.3790 4.9203 1.9108 6.8957 4.1457 7.8517 1.8335 1.7103 1.5981 7.2213 1.4533 6.7376 1.3874 1.3356 3.2944 1.9839 1.8396 2.4664 1.9618 1.7134 2.0644 1.9989 2.4493 1.4003 2.8269 6.1441 3.1758 3.2572 3.0671 3.1513 4.0688 7.8944 8.2670 7.9324 7.2300 10.4334 9.2007 1.0884 1.0947 1.0914 1.0938 1.0960 1.0950 1.0642 0.0087 0.0139 0.0293 0.1259 0.0789 0.0926 0.1272 0.2421 0.4118 0.4851 0.3769 0.4444 0.5136 0.3771 1.0373 0.4452 0.6396 1.0952 0.5138 1.3609 1.2980 0.2873 1.0677 2.1001 1.2260 1.7593 1.5426 0.6813 2.4687 1.5755 3.2329 0.7840 0.7548 0.8008 3.7910 0.8071 3.9210 0.8310 0.8008 2.0727 1.3201 1.2849 1.7823 1.5570 1.3868 1.7282 1.7192 2.2650 1.3290 2.8816 6.7471 3.5774 3.8436 3.7065 3.9394 5.1756 11.4304 12.2235 11.9606 11.0824 16.4098 14.5865 6.3530 6.4590 6.4428 6.4731 6.5636 6.5919 7.8263 0.8347 1.9470 0.6961 0.0561 0.3277 0.1752 3.7403 2.1243 0.1728 4.2504 0.7280 7.4803 2.6297 0.4574 15.0742 20.9011 1.4639 9.8820 2.1885 6.7092 5.9954 124.6345 45.7776 33.6177 20.1341 12.3257 37.3696 62.3618 41.8592 3.0582 1.8869 3.4661 30.2178 15.7978 44.0268 1.2038 1.1068 3.1595 2.5298 350.9496 5.0804 51.0588 69.4294 61.9471 52.7388 32.3273 17.2584 52.0668 2.5217 63.9187 3.9371 29.2286 25.4056 138.6727 53.1274 12.7068 107.3323 78.7073 16.1039 18.6160 35.9039 275.6644 1.0212 9.7814 2.0034 1.1764 4.9147 26.0088 67.8176 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.56 0.00 0.00 -0.51 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.49 0.00 0.00 -0.13 0.00 0.00 0.32 0.00 0.00 0.21 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 0.17 0.00 0.00 -0.08 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