Gaussian 09 GINC-KIMIK2074 CBGUSER 000255664 EM64L-G09RevD.01 13-Feb-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 137.5233 0 1 AuxInfo=1/0/N:8,5,7,9,4,6,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,9.1/rA:15ClO1NC3C3C3C3C3CHHHHHH/rB:;;s3;s4;s2s4;s3;s5s7;s1s6;s3;s5;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19706.inp" -scrdir="/scratch/" chk=000255664.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 000255664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 7 7 8 9 9 9 6 4 7 10 5 6 8 11 9 8 12 13 14 15 1.7687 1.2118 1.4051 1.382 1.0071 1.4074 1.4675 1.4127 1.0723 1.5159 1.4075 1.0766 1.0722 1.1098 1.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 3 5 4 4 8 2 2 4 3 3 8 5 5 7 1 1 1 6 6 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 10 10 5 6 6 8 11 11 4 9 9 8 12 12 7 13 13 6 14 15 14 15 15 108.9557 123.6105 127.4338 107.5447 120.5521 131.9032 107.6064 126.3417 126.0519 122.0147 122.9398 115.0454 108.1034 123.1824 128.7142 107.7898 126.3184 125.8919 109.9377 108.6587 108.658 110.9537 110.9464 107.606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 4 4 10 10 3 3 6 6 3 3 5 5 4 4 11 11 2 2 2 4 4 4 3 3 12 12 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 8 8 8 8 5 6 5 6 8 12 8 12 8 11 8 11 2 9 2 9 7 13 7 13 1 14 15 1 14 15 5 13 5 13 -0.0015 179.9949 179.9993 -0.0044 -0.0107 -179.9993 179.9885 -0.0001 0.0131 179.9993 -179.9828 0.0035 -0.0429 179.9651 179.9525 -0.0396 -0.0196 179.9927 179.9941 0.0064 0.0513 120.2722 -120.164 -179.9567 -59.7358 59.828 0.0187 -179.9935 -179.9935 -0.0057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2334 LenP2D= 8400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.79D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00556 0.00803 0.01196 0.01610 0.01767 0.01829 0.01944 0.01957 0.01960 0.01970 0.06589 0.06997 0.14414 0.15997 0.16000 0.16000 0.16010 0.16113 0.21157 0.22158 0.23229 0.24317 0.25016 0.25755 0.26599 0.32076 0.32617 0.32937 0.36392 0.36568 0.36965 0.37172 0.39582 0.40069 0.44448 0.44528 0.46526 0.47373 0.90066 RFO step: Lambda=-3.99498013D-06. 1 2 3 0.00104608 0.00000125 0.00000000 0.00000270 0.00000239 0.00000239 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.50824 2.39736 2.64618 2.60675 1.93129 2.67788 2.76788 2.69848 2.05900 2.90235 2.66810 2.05662 2.05715 2.08255 2.08256 1.92125 2.12454 2.23739 1.86758 2.07366 2.34194 1.87720 2.20129 2.20469 2.11474 2.16000 2.00845 1.88387 2.12777 2.27155 1.87488 2.21618 2.19213 1.96982 1.86544 1.86544 1.92472 1.92471 1.91155 -0.00003 3.14151 -3.14155 -0.00001 0.00025 -3.14159 -3.14143 -0.00008 -0.00020 -3.14158 3.14146 0.00008 -0.00002 -3.14143 3.14150 0.00009 0.00035 -3.14144 -3.14145 -0.00005 0.00070 2.08563 -2.08420 -3.14109 -1.05616 1.05719 -0.00037 3.14141 3.14150 0.00010 0.00047 -0.00084 0.00027 -0.00017 -0.00005 0.00006 0.00000 -0.00047 -0.00010 -0.00057 0.00026 -0.00013 -0.00012 0.00004 0.00004 -0.00032 -0.00004 0.00036 0.00014 0.00000 -0.00014 0.00001 -0.00002 0.00001 -0.00008 -0.00008 0.00016 0.00020 0.00003 -0.00023 -0.00002 -0.00004 0.00006 0.00005 -0.00015 -0.00015 0.00024 0.00023 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00113 0.00053 0.00011 -0.00013 -0.00006 0.00002 -0.00045 -0.00015 -0.00016 -0.00071 0.00001 -0.00009 -0.00014 -0.00012 -0.00012 0.00018 -0.00066 0.00049 -0.00019 -0.00025 0.00044 0.00007 -0.00007 0.00000 -0.00054 -0.00013 0.00067 -0.00014 -0.00002 0.00016 0.00008 -0.00003 -0.00006 -0.00051 -0.00085 -0.00085 0.00065 0.00065 0.00089 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00097 0.00097 -0.00001 -0.00098 0.00095 -0.00004 -0.00002 -0.00002 0.00001 0.00152 -0.00092 0.00061 -0.00032 -0.00002 0.00020 0.00015 -0.00108 -0.00012 -0.00164 0.00062 -0.00029 -0.00020 0.00016 0.00016 -0.00146 -0.00037 0.00183 0.00085 -0.00010 -0.00075 -0.00012 0.00000 0.00012 -0.00008 -0.00025 0.00033 0.00105 0.00028 -0.00133 -0.00032 -0.00014 0.00046 0.00048 -0.00059 -0.00059 0.00127 0.00123 -0.00201 0.00008 0.00020 -0.00014 -0.00002 -0.00073 -0.00009 -0.00049 0.00015 0.00060 0.00001 0.00045 -0.00013 0.00034 -0.00038 0.00050 -0.00022 -0.00104 -0.00043 -0.00045 0.00016 -0.00038 0.00007 -0.00081 0.00036 0.00082 -0.00006 0.00109 0.00048 0.00037 -0.00023 0.00265 -0.00039 0.00071 -0.00045 -0.00008 0.00022 -0.00030 -0.00123 -0.00029 -0.00235 0.00063 -0.00038 -0.00034 0.00005 0.00004 -0.00128 -0.00103 0.00231 0.00065 -0.00035 -0.00030 -0.00005 -0.00007 0.00012 -0.00062 -0.00038 0.00100 0.00091 0.00026 -0.00117 -0.00024 -0.00017 0.00041 -0.00003 -0.00144 -0.00144 0.00191 0.00187 -0.00113 0.00007 0.00019 -0.00014 -0.00002 -0.00070 -0.00008 -0.00047 0.00015 0.00057 0.00002 0.00043 -0.00013 0.00034 -0.00037 0.00050 -0.00021 -0.00100 -0.00041 -0.00044 0.00015 -0.00038 -0.00090 0.00016 0.00035 -0.00017 0.00089 0.00104 0.00047 0.00036 -0.00022 3.51089 2.39697 2.64689 2.60630 1.93121 2.67810 2.76758 2.69726 2.05871 2.90000 2.66873 2.05624 2.05681 2.08260 2.08260 1.91997 2.12351 2.23971 1.86824 2.07332 2.34163 1.87715 2.20123 2.20481 2.11412 2.15962 2.00945 1.88478 2.12802 2.27038 1.87464 2.21601 2.19253 1.96979 1.86401 1.86400 1.92663 1.92658 1.91042 0.00004 -3.14148 3.14150 -0.00003 -0.00045 3.14151 3.14129 0.00007 0.00038 -3.14156 -3.14130 -0.00005 0.00031 3.14139 -3.14119 -0.00012 -0.00065 3.14134 3.14129 0.00010 0.00032 2.08472 -2.08404 -3.14074 -1.05633 1.05809 0.00067 -3.14131 -3.14133 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000842 0.000184 0.003587 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.955001e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 4 4 5 5 6 7 7 8 9 9 9 6 4 7 10 5 6 8 11 9 8 12 13 14 15 1.8565 1.2686 1.4003 1.3794 1.022 1.4171 1.4647 1.428 1.0896 1.5359 1.4119 1.0883 1.0886 1.102 1.102 -DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 4 4 7 3 3 5 4 4 8 2 2 4 3 3 8 5 5 7 1 1 1 6 6 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 10 10 5 6 6 8 11 11 4 9 9 8 12 12 7 13 13 6 14 15 14 15 15 110.0795 121.7272 128.1932 107.0047 118.8122 134.1831 107.5555 126.1248 126.3197 121.1657 123.7587 115.0756 107.9376 121.9121 130.1503 107.4227 126.9777 125.5996 112.8623 106.8821 106.8817 110.2782 110.2775 109.5239 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003 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 7 7 10 10 4 4 10 10 3 3 6 6 3 3 5 5 4 4 11 11 2 2 2 4 4 4 3 3 12 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 8 8 8 5 6 5 6 8 12 8 12 8 11 8 11 2 9 2 9 7 13 7 13 1 14 15 1 14 15 5 13 5 -0.0018 -180.0049 180.0027 -0.0004 0.0144 180.0001 180.0096 -0.0047 -0.0114 -179.9993 -180.0076 0.0045 -0.0014 180.0095 -180.0056 0.0054 0.0201 180.009 180.0079 -0.0031 0.0403 119.4975 -119.416 -179.971 -60.5137 60.5727 -0.0212 -180.0103 -180.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 137.5233 AuxInfo=1/0/N:8,5,7,9,4,6,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,9.1/rA:15ClO1NC3C3C3C3C3CHHHHHH/rB:;;s3;s4;s2s4;s3;s5s7;s1s6;s3;s5;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 2.851968 0.000000 5.187370 2.830085 0.000000 4.057374 2.346822 1.405121 0.000000 4.813841 3.688863 2.268820 1.407435 0.000000 2.693439 1.211786 2.494867 1.467525 2.625532 0.000000 6.315518 4.179087 1.382020 2.268468 2.278590 3.656425 0.000000 6.144380 4.587507 2.258332 2.275842 1.412711 3.724396 1.407543 0.000000 1.768676 2.400834 3.827021 2.516948 3.066602 1.515881 4.771339 4.430677 0.000000 5.319401 2.622104 1.007144 2.134341 3.233086 2.741737 2.148587 3.237572 4.226734 0.000000 4.676262 4.216836 3.307383 2.217972 1.072302 3.031627 3.315331 2.220049 2.921898 4.237398 0.000000 7.303106 4.981447 2.167417 3.296418 3.329834 4.616881 1.076598 2.244049 5.812412 2.585421 4.338561 0.000000 7.036283 5.645458 3.292583 3.313892 2.222521 4.734514 2.213663 1.072199 5.284831 4.242268 2.678814 2.709621 0.000000 2.369798 3.128058 4.141654 2.806101 3.025578 2.175523 4.911653 4.389771 1.109831 4.657477 2.683816 5.963779 5.136959 0.000000 2.369801 3.127438 4.142368 2.806679 3.026311 2.175444 4.912527 4.390539 1.109849 4.658096 2.684371 5.964693 5.137709 1.791263 0.000000 4.4680539 0.6838840 0.5953626 -9.95121 -9.94780 -9.91587 -9.91035 -9.16999 -6.99606 -6.98144 -6.98131 -0.99181 -0.91813 -0.79767 -0.73373 -0.70311 -0.64267 -0.56765 -0.55178 -0.53331 -0.47334 -0.43862 -0.42968 -0.41509 -0.39290 -0.38678 -0.37380 -0.36428 -0.35742 -0.34004 -0.25353 -0.25330 -0.24316 -0.21970 -0.21514 -0.08617 -0.00250 0.00701 0.04399 0.05536 0.08353 0.10634 0.11849 0.12741 0.14881 0.16338 0.16863 0.17512 0.19958 0.23422 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9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22405 0.97390 1.01157 1.08560 0.91882 1.78347 1.80162 1.80343 0.22875 0.22731 0.22747 0.68027 0.91050 0.93019 0.54570 0.91474 0.97017 1.13246 0.85920 0.97468 0.84385 1.31633 1.11288 0.97308 0.40311 0.22145 0.34605 1.15916 0.83112 0.83619 0.71563 0.98482 1.01815 1.11382 0.11130 0.17093 0.43564 1.17433 0.81412 0.75586 0.36442 0.87894 0.84575 0.87442 -0.08697 -0.11322 0.23908 1.17432 0.81415 0.75296 0.52935 0.91050 0.94011 0.79096 0.03552 0.15611 0.25976 1.17449 0.81388 0.79168 0.24045 0.92698 0.88676 0.70928 0.05848 0.05310 0.15679 1.17438 0.81430 0.76302 0.44668 0.85743 0.91862 0.81481 0.09067 0.09706 0.24016 1.17434 0.81423 0.75338 0.49104 0.92484 0.90696 0.80782 0.08551 0.05512 0.26514 1.17427 0.81409 0.72565 0.82693 0.76510 0.93594 0.97384 0.06286 0.17204 0.27100 0.49064 0.17220 0.52094 0.21952 0.51651 0.21618 0.51934 0.22125 0.50295 0.21835 0.50294 0.21837 -4.2085 1.4829 -0.0011 4.4621 -63.4624 -54.2357 -61.0501 7.3544 0.0158 0.0371 -3.8797 5.3471 -1.4673 7.3544 0.0158 0.0371 -129.8679 -10.6265 -0.2987 -40.6583 -6.0881 -0.1950 -16.3010 -4.7287 -0.1144 -0.0622 -1903.1216 -313.5311 -70.3343 -34.7609 -1.1030 -10.6377 -0.2869 -1.0868 -0.4361 -360.9752 -346.2602 -70.1317 -0.0329 -0.3348 -6.6165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:8,5,7,9,4,6,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,9.1/rA:15ClO1NC3C3C3C3C3CHHHHHH/rB:;;s3;s4;s2s4;s3;s5s7;s1s6;s3;s5;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.033861 0.000000 5.297664 2.799667 0.000000 4.184181 2.382857 1.400298 0.000000 4.967605 3.752646 2.264853 1.417073 0.000000 2.832125 1.268629 2.466396 1.464697 2.654544 0.000000 6.447436 4.160091 1.379433 2.278160 2.289088 3.647786 0.000000 6.305807 4.622587 2.257421 2.295199 1.427977 3.747784 1.411898 0.000000 1.856479 2.476643 3.826348 2.531995 3.125813 1.535859 4.801716 4.495824 0.000000 5.382502 2.514640 1.021996 2.123787 3.237373 2.675875 2.165798 3.254418 4.188021 0.000000 4.836726 4.317826 3.319698 2.239598 1.089576 3.084956 3.343813 2.251526 3.002349 4.254227 0.000000 7.425151 4.927045 2.162046 3.308290 3.357492 4.597580 1.088314 2.271443 5.840223 2.589461 4.387230 0.000000 7.224593 5.702688 3.306379 3.351525 2.257039 4.781962 2.228882 1.088597 5.381146 4.274219 2.728130 2.747847 0.000000 2.418529 3.183346 4.138562 2.814756 3.090375 2.178664 4.949022 4.466255 1.102039 4.618068 2.774323 6.004033 5.250206 0.000000 2.418526 3.182917 4.138780 2.815184 3.091217 2.178658 4.949423 4.467067 1.102043 4.618041 2.775473 6.004359 5.251167 1.800210 0.000000 4.3258079 0.6558401 0.5716018 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= 107 107 107 107 107 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2325 LenP2D= 8337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.89D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 107 107 107 107 107 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -821.559656977147 -821.532175256210 0.027481720937 -821.665469921649 -0.133294665439 -821.648526790527 0.016943131122 -821.705510555791 -0.056983765264 -821.710290588212 -0.004780032421 -821.710592164198 -0.000301575986 -821.710633460406 -0.000041296208 -821.710635396223 -0.000001935817 -821.710609514203 0.000025882020 -821.710609446250 0.000000067953 -821.710609571686 -0.000000125436 -821.710609720250 -0.000000148563 -821.710609726005 -0.000000005755 -821.710609727117 -0.000000001112 -821.710609727191 -0.000000000074 -821.710609727205 -0.000000000014 -821.710609727200 0.000000000005 -821.710609727 18 8.192018058278e+02 -2.892617864967e+03 7.740567685657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19634666. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65575921e+00 5.83418798e-01 -4.39618224e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 0.039171251 -0.005295986 0.000008244 0.025337516 -0.077214260 -0.000169909 -0.003072746 0.017156647 0.000048640 0.002964329 -0.003276516 -0.000027326 0.001326540 -0.006193133 0.000006369 -0.038771572 0.060910672 0.000114238 0.003623165 0.003434895 0.000047408 -0.002933703 -0.006115126 -0.000058759 -0.020705022 0.023254102 0.000062859 0.004529387 -0.011337873 -0.000029445 0.005596934 0.010837474 0.000043231 -0.005625789 -0.006546362 -0.000029333 -0.009769129 0.006887356 0.000008510 -0.000838952 -0.003260847 0.003102334 -0.000832211 -0.003241045 -0.003127061 0.077214260 0.018463676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -821.719721216517 -821.719892930246 -0.000171713729 -821.719807233511 0.000085696735 -821.719909643759 -0.000102410248 -821.719913848900 -0.000004205141 -821.719930881741 -0.000017032840 -821.719930762790 0.000000118951 -821.719930926493 -0.000000163703 -821.719931046066 -0.000000119574 -821.719931066936 -0.000000020870 -821.719931069092 -0.000000002156 -821.719931069157 -0.000000000065 -821.719931069161 -0.000000000004 -821.719931069164 -0.000000000004 -821.719931069 14 8.187230863700e+02 -2.875903238155e+03 7.659954187012e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19633865. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 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 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 -100.690214 -18.763562 -14.067251 -10.005264 -9.966299 -9.956949 -9.954306 -9.924128 -9.917786 -9.168817 -6.995272 -6.980437 -6.980427 -0.961235 -0.919273 -0.776959 -0.731663 -0.707189 -0.648652 -0.567174 -0.554234 -0.535691 -0.470283 -0.435476 -0.424640 -0.412929 -0.391309 -0.389216 -0.372272 -0.363712 -0.353357 -0.328820 -0.253728 -0.253571 -0.244457 -0.219392 -0.219007 -0.096097 -0.026685 -0.007475 0.036886 0.051929 0.081662 0.102873 0.114341 0.119149 0.143156 0.154213 0.167264 0.170173 0.193635 0.223894 0.254918 0.256728 0.270171 0.279538 0.297715 0.314949 0.322976 0.327047 0.330051 0.356161 0.380754 0.389724 0.395947 0.423367 0.436095 0.451261 0.484030 0.496863 0.508620 0.531217 0.589235 0.604464 0.620626 0.648863 0.694732 0.706411 0.718423 0.757921 0.786263 0.813505 0.860303 0.864958 0.880777 0.914320 0.947046 0.971587 1.051848 1.059126 1.105422 1.124388 1.171137 1.197407 1.340509 1.404507 1.669362 5.899448 5.912212 5.921680 8.697769 22.292936 22.441230 22.539584 22.559222 22.624544 22.704442 31.455097 41.533989 217.577597 137.017106 29.117420 22.044883 15.956397 15.956063 15.957078 15.955055 15.955552 15.956147 21.398444 20.478910 20.498203 20.498318 2.518792 1.948114 2.418623 1.722766 1.850487 2.041556 1.711095 1.475968 1.490448 1.522440 1.029369 1.472650 1.497065 1.746507 1.191671 1.521315 1.721517 2.081557 1.717516 2.404787 2.273771 1.414629 2.353896 1.445428 1.900719 2.545376 1.623404 1.772027 1.280759 1.134923 1.397571 1.202374 1.253069 1.277542 1.627096 1.411179 1.527807 1.118700 1.618314 1.643805 1.213069 1.791592 1.246879 1.690401 2.026208 1.351612 1.986706 1.361107 1.729867 1.846188 1.552955 2.302243 2.167936 2.075945 1.400069 2.687377 2.333535 2.932458 2.110789 2.541532 3.168628 2.987590 2.531344 3.109276 2.846620 2.591475 2.649300 2.762936 2.870423 2.921460 2.736979 2.723621 3.001753 2.922370 3.286954 3.165372 2.572882 2.832632 2.667081 2.690434 2.576731 2.891162 3.712908 5.149153 16.519637 16.530618 16.562731 34.783293 57.414135 57.407426 57.405363 57.390578 57.387068 57.383003 80.073869 105.843990 561.761392 8.187230863700D+02 PT226S 2018-02-13T04:26:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C C C H H H H H H 0.018634 -0.183098 -0.376770 0.253274 -0.363747 0.188115 -0.217129 -0.278365 -0.721724 0.337160 0.259542 0.267305 0.259415 0.278697 0.278693 0.00000 -9.95695 -9.95431 -9.92413 -9.91779 -9.16882 -6.99527 -6.98044 -6.98043 -0.96124 -0.91927 -0.77696 -0.73166 -0.70719 -0.64865 -0.56717 -0.55423 -0.53569 -0.47028 -0.43548 -0.42464 -0.41293 -0.39131 -0.38922 -0.37227 -0.36371 -0.35336 -0.32882 -0.25373 -0.25357 -0.24446 -0.21939 -0.21901 -0.09610 -0.02668 -0.00748 0.03689 0.05193 0.08166 0.10287 0.11434 0.11915 0.14316 0.15421 0.16726 0.17017 0.19363 0.22389 0.25492 0.25673 0.27017 0.27954 0.29771 0.31495 0.32298 0.32705 0.33005 0.35616 0.38075 0.38972 0.39595 0.42337 0.43610 0.45126 0.48403 0.49686 0.50862 0.53122 0.58924 0.60446 0.62063 0.64886 0.69473 0.70641 0.71842 0.75792 0.78626 0.81350 0.86030 0.86496 0.88078 0.91432 0.94705 0.97159 1.05185 1.05913 1.10542 1.12439 1.17114 1.19741 1.34051 1.40451 1.66936 5.89945 5.91221 5.92168 8.69777 22.29294 22.44123 22.53958 22.55922 22.62454 22.70444 31.45510 41.53399 217.57760 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 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 -100.69021 -18.76356 -14.06725 -10.00526 -9.96630 -9.95695 -9.95431 -9.92413 -9.91779 -9.16882 -6.99527 -6.98044 -6.98043 -0.96124 -0.91927 -0.77696 -0.73166 -0.70719 -0.64865 -0.56717 -0.55423 -0.53569 -0.47028 -0.43548 -0.42464 -0.41293 -0.39131 -0.38922 -0.37227 -0.36371 -0.35336 -0.32882 -0.25373 -0.25357 -0.24446 -0.21939 -0.21901 -0.09610 -0.02668 -0.00748 0.03689 0.05193 0.08166 0.10287 0.11434 0.11915 0.14316 0.15421 0.16726 0.17017 0.19363 0.22389 0.25492 0.25673 0.27017 0.27954 0.29771 0.31495 0.32298 0.32705 0.33005 0.35616 0.38075 0.38972 0.39595 0.42337 0.43610 0.45126 0.48403 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-0.19347 0.17288 -0.01022 0.05475 -0.00517 -0.10075 0.00589 0.05633 -0.12242 0.01976 0.00497 0.01519 -0.02212 0.00007 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 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22403 0.97419 1.01175 1.08714 0.92255 1.78195 1.80186 1.80344 0.22926 0.22758 0.22771 0.65560 0.91002 0.92744 0.56578 0.94213 0.98377 1.13256 0.85912 0.97802 0.87107 1.31467 1.06921 0.97376 0.42933 0.23660 0.36115 1.15918 0.83111 0.83646 0.71954 0.98597 1.01656 1.11001 0.10529 0.18121 0.43145 1.17433 0.81416 0.75619 0.35727 0.87672 0.84744 0.87483 -0.09938 -0.11889 0.24017 1.17436 0.81418 0.75181 0.54472 0.89980 0.93253 0.78785 0.03869 0.15593 0.25980 1.17458 0.81392 0.78914 0.29561 0.91519 0.86792 0.69682 0.03716 0.04414 0.17532 1.17440 0.81430 0.76379 0.45109 0.85090 0.92201 0.80996 0.08482 0.09673 0.23671 1.17437 0.81425 0.75300 0.50043 0.91772 0.89933 0.80589 0.08564 0.05013 0.26641 1.17437 0.81409 0.72583 0.83713 0.72759 0.92116 0.97547 0.07913 0.18376 0.24597 0.48200 0.17306 0.51311 0.23516 0.51137 0.22579 0.51177 0.23551 0.50534 0.21530 0.50533 0.21527 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C C C H H H H H H -0.020044 -0.225501 -0.376768 0.277174 -0.359684 0.190203 -0.204713 -0.267160 -0.684505 0.344944 0.251727 0.262845 0.252718 0.279365 0.279396 0.00000 -1.77784897e+00 6.70348887e-01 5.06915473e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5188 1.7039 0.0013 4.8294 -63.8144 -54.7907 -61.2724 7.5332 0.0179 0.0300 -3.8552 5.1685 -1.3132 7.5332 0.0179 0.0300 -136.7408 -9.7539 -0.2922 -42.2373 -6.1480 -0.1924 -17.3419 -4.8343 -0.1042 -0.0625 -1984.7632 -324.9059 -70.5767 -35.8282 -1.1526 -10.3190 -0.3464 -1.1200 -0.4606 -375.9570 -360.7926 -71.8964 -0.0734 -0.3428 -5.9931 0 -821.7199311 5.361E-9 3.171E-4 -2.8662812,3.8426313,-0.9763502,5.6007286,0.013335,0.0222778 C01 [X(C6H6Cl1N1O1)] -1.777849 0.6703489 0.0005069 @ 0.000468212 -0.000058345 0.000000231 -0.000250822 0.000806878 -0.000005621 -0.000526673 -0.000651612 0.000012740 -0.000018169 0.000074339 0.000006565 -0.000381670 0.000091470 -0.000033301 0.000626370 -0.000205826 0.000020232 0.000423602 -0.000221379 -0.000039337 0.000166905 0.000407743 0.000040413 -0.001038238 -0.000758855 -0.000010522 0.000191276 0.000103830 0.000002384 -0.000034017 -0.000095134 -0.000001694 0.000035122 0.000169600 -0.000000780 0.000114709 -0.000047783 0.000005865 0.000112786 0.000193594 0.000062684 0.000110606 0.000191479 -0.000059858 137.5233 AuxInfo=1/0/N:8,5,7,9,4,6,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,9.1/rA:15ClO1NC3C3C3C3C3CHHHHHH/rB:;;s3;s4;s2s4;s3;s5s7;s1s6;s3;s5;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000255664 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.5233 0 1 AuxInfo=1/0/N:8,5,7,9,4,6,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,9.1/rA:15ClO1NC3C3C3C3C3CHHHHHH/rB:;;s3;s4;s2s4;s3;s5s7;s1s6;s3;s5;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23510.inp" -scrdir="/scratch/" chk=000255664-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 000255664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 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 (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| 0.000989 0.000318 0.006544 0.002242 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.351626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 469.4648162210 110 252 110 37 37 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:8,5,7,9,4,6,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,9.1/rA:15ClO1NC3C3C3C3C3CHHHHHH/rB:;;s3;s4;s2s4;s3;s5s7;s1s6;s3;s5;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 0.000000 3.033860 0.000000 5.297663 2.799667 0.000000 4.184180 2.382857 1.400298 0.000000 4.967605 3.752647 2.264853 1.417073 0.000000 2.832125 1.268629 2.466396 1.464697 2.654544 0.000000 6.447436 4.160092 1.379433 2.278160 2.289088 3.647787 0.000000 6.305806 4.622588 2.257421 2.295199 1.427976 3.747785 1.411899 0.000000 1.856479 2.476642 3.826348 2.531994 3.125813 1.535858 4.801716 4.495824 0.000000 5.382502 2.514641 1.021996 2.123787 3.237373 2.675876 2.165798 3.254418 4.188021 0.000000 4.836726 4.317826 3.319697 2.239598 1.089576 3.084956 3.343813 2.251525 3.002349 4.254226 0.000000 7.425151 4.927046 2.162046 3.308290 3.357491 4.597580 1.088314 2.271444 5.840222 2.589461 4.387229 0.000000 7.224593 5.702688 3.306378 3.351526 2.257039 4.781963 2.228882 1.088597 5.381146 4.274219 2.728130 2.747846 0.000000 2.418528 3.183346 4.138562 2.814756 3.090376 2.178664 4.949023 4.466255 1.102039 4.618069 2.774324 6.004034 5.250207 0.000000 2.418526 3.182917 4.138780 2.815184 3.091218 2.178658 4.949424 4.467067 1.102043 4.618042 2.775474 6.004360 5.251167 1.800210 0.000000 C6H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:8,5,7,9,4,6,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,9.1/rA:15ClO1NC3C3C3C3C3CHHHHHH/rB:;;s3;s4;s2s4;s3;s5s7;s1s6;s3;s5;s7;s8;s9;s9;/rC:;;;;;;;;;;;;;;; 4.3258088 0.6558401 0.5716018 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= 2485 NPrTT= 12452 LenC2= 2325 LenP2D= 8337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.89D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 107 107 107 107 107 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -821.571810033039 -821.511945168189 0.059864864849 -821.660871239073 -0.148926070884 -821.635913740818 0.024957498255 -821.708609105335 -0.072695364517 -821.719292984580 -0.010683879245 -821.719834649993 -0.000541665413 -821.719917806601 -0.000083156608 -821.719927322244 -0.000009515643 -821.719920312155 0.000007010089 -821.719920174336 0.000000137819 -821.719920391997 -0.000000217660 -821.719920496942 -0.000000104945 -821.719920521636 -0.000000024693 -821.719920525098 -0.000000003462 -821.719920525331 -0.000000000233 -821.719920525334 -0.000000000003 -821.719920525343 -0.000000000010 -821.719920525 18 8.187230855101e+02 -2.875903255502e+03 7.659954332457e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19634045. IVT= 56380 IEndB= 56380 NGot= 402653184 MDV= 383958240 LenX= 383958240 LenY= 383945699 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19623343. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.63D-15 2.08D-09 XBig12= 3.27D+02 1.57D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.63D-15 2.08D-09 XBig12= 9.81D+01 2.64D+00. 45 vectors produced by pass 2 Test12= 5.63D-15 2.08D-09 XBig12= 2.86D-01 9.41D-02. 45 vectors produced by pass 3 Test12= 5.63D-15 2.08D-09 XBig12= 1.89D-04 2.10D-03. 35 vectors produced by pass 4 Test12= 5.63D-15 2.08D-09 XBig12= 5.01D-08 3.81D-05. 7 vectors produced by pass 5 Test12= 5.63D-15 2.08D-09 XBig12= 6.48D-12 4.09D-07. 2 vectors produced by pass 6 Test12= 5.63D-15 2.08D-09 XBig12= 8.59D-16 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.99D-15 Solved reduced A of dimension 224 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.361 -9.808 79.968 0.000 -0.002 37.055 246.011 -44.948 177.753 0.001 -0.003 53.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT280.200S 2018-02-13T04:28:11.000+01:00 -100.69021 -18.76356 -14.06725 -10.00526 -9.96630 -9.95695 -9.95431 -9.92413 -9.91779 -9.16882 -6.99527 -6.98044 -6.98043 -0.96123 -0.91927 -0.77696 -0.73166 -0.70719 -0.64865 -0.56717 -0.55423 -0.53569 -0.47028 -0.43548 -0.42464 -0.41293 -0.39131 -0.38922 -0.37227 -0.36371 -0.35336 -0.32882 -0.25372 -0.25357 -0.24446 -0.21939 -0.21901 -0.09610 -0.02669 -0.00748 0.03689 0.05193 0.08167 0.10287 0.11434 0.11915 0.14316 0.15421 0.16726 0.17017 0.19364 0.22390 0.25492 0.25673 0.27017 0.27955 0.29772 0.31495 0.32298 0.32704 0.33005 0.35616 0.38075 0.38971 0.39594 0.42336 0.43609 0.45127 0.48403 0.49687 0.50862 0.53122 0.58923 0.60446 0.62065 0.64886 0.69473 0.70642 0.71841 0.75792 0.78625 0.81350 0.86030 0.86496 0.88078 0.91432 0.94703 0.97158 1.05185 1.05913 1.10543 1.12438 1.17114 1.19740 1.34051 1.40451 1.66938 5.89946 5.91223 5.92168 8.69777 22.29294 22.44123 22.53958 22.55922 22.62454 22.70444 31.45510 41.53399 217.57760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C C C H H H H H H -0.020054 -0.225507 -0.376744 0.277140 -0.359675 0.190240 -0.204707 -0.267166 -0.684513 0.344936 0.251736 0.262830 0.252719 0.279366 0.279397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O N C C C C C C -0.020054 -0.225507 -0.031807 0.277140 -0.107939 0.190240 0.058123 -0.014447 -0.125750 0.00000 1.75079970e+00 -7.38153435e-01 3.00670125e-04 1.29361421e+02 -9.80829820e+00 7.99675985e+01 -4.82754389e-04 -1.51942159e-03 3.70550839e+01 -26.1567 -8.8520 -8.7562 -0.0032 -0.0028 -0.0019 7.2735 93.6939 119.1515 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 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 -25.8320 93.6699 119.1478 170.2304 226.9942 309.1500 484.0192 514.1665 600.5185 667.1463 700.7321 709.2220 743.8780 752.2058 827.6785 874.2687 891.6131 916.1659 919.9074 1020.5276 1058.0967 1094.2891 1133.9407 1141.5551 1250.4357 1260.1229 1324.0471 1403.5660 1419.5534 1427.7062 1438.8688 1536.7021 1581.8161 3036.4202 3111.2130 3208.0533 3222.5045 3244.4324 3565.0805 3.3345 3.9688 5.9375 5.6190 12.7564 7.4577 6.5696 3.0392 2.8219 3.7082 8.0236 1.1656 6.8722 1.2186 1.3209 5.7925 1.3675 1.9610 4.0203 2.0394 1.3005 2.4143 1.2865 1.0939 1.4235 1.4555 3.8686 5.1738 1.1077 3.6642 3.9453 3.9020 9.2468 1.0564 1.1072 1.0923 1.0966 1.1081 1.0813 0.0013 0.0205 0.0497 0.0959 0.3873 0.4199 0.9068 0.4734 0.5996 0.9724 2.3212 0.3454 2.2405 0.4062 0.5331 2.6086 0.6405 0.9698 2.0045 1.2514 0.8579 1.7033 0.9746 0.8399 1.3114 1.3617 3.9958 6.0052 1.3152 4.4006 4.8125 5.4289 13.6317 5.7388 6.3146 6.6234 6.7097 6.8722 8.0972 3.7080 8.9248 2.8006 0.2027 2.7719 5.9817 2.1552 0.7633 13.3057 6.1466 47.2396 48.4451 27.7936 147.1533 24.0718 0.3444 0.0755 3.3220 20.6899 7.2388 37.3386 89.3325 23.3759 1.1035 71.4433 3.9191 53.2044 40.2427 27.0827 60.3770 41.9145 4.8383 193.0720 16.3998 3.6332 3.2147 1.9365 1.2845 86.5109 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.31 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 0.14 -0.15 0.30 -0.54 0.15 -0.30 -0.54 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.18 0.00 0.00 0.08 0.00 0.00 0.23 0.00 0.00 0.11 0.00 0.00 -0.21 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 -0.29 0.00 0.00 0.46 0.00 0.00 -0.41 0.00 0.00 0.12 0.01 0.22 -0.31 -0.01 -0.22 -0.31 -0.02 0.20 0.00 0.04 -0.21 0.00 -0.14 -0.03 0.00 0.01 -0.18 0.00 0.20 -0.08 0.00 -0.01 -0.23 0.00 -0.05 0.17 0.00 0.16 0.15 0.00 -0.11 -0.12 0.00 -0.32 -0.07 0.00 0.35 -0.15 0.00 -0.15 0.32 0.00 0.28 0.27 0.00 -0.21 -0.14 0.00 -0.21 -0.14 0.00 0.00 0.00 0.01 0.00 0.00 0.23 0.00 0.00 -0.25 0.00 0.00 -0.39 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 0.17 0.00 0.00 0.26 0.00 0.00 0.05 0.00 0.00 -0.24 0.00 0.00 -0.15 0.00 0.00 0.37 0.00 0.00 0.55 -0.01 -0.15 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