Gaussian 09 GINC-KIMIK2079 CBGUSER 000266518 EM64L-G09RevD.01 3-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 187.56209999999993 0 1 AuxInfo=1/0/N:11,9,8,12,7,6,13,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s3s4;;s3s6;s5;s6s8;s2s3;s6;s10;s1s4s12;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19207.inp" -scrdir="/scratch/" chk=000266518.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 000266518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 2 3 3 3 4 4 5 6 6 6 7 8 8 9 10 11 11 11 12 12 13 10 5 7 10 5 13 8 7 9 11 14 9 15 16 12 17 18 19 13 20 1.7198 1.2087 1.414 1.4103 1.5021 1.3539 1.3715 1.4462 1.3701 1.4408 1.4901 1.1017 1.3608 1.0953 1.0928 1.4288 1.1008 1.1008 1.0995 1.375 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 5 3 3 4 7 7 9 3 3 6 5 5 9 6 6 8 2 2 3 6 6 6 17 17 18 10 10 13 1 1 4 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 10 10 13 4 8 8 9 11 11 6 14 14 9 15 15 8 16 16 3 12 12 17 18 19 18 19 19 13 20 20 4 12 12 120.0794 120.862 119.0587 118.1413 121.7166 118.0917 120.1917 119.3382 121.3826 119.2792 121.2749 115.1572 123.5679 120.7385 116.465 122.7965 120.4773 118.4404 121.0823 115.5833 131.1356 113.2811 111.3686 111.3681 112.9609 107.278 106.7678 106.7683 121.2808 116.3399 122.3792 115.5638 119.7179 124.7183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 5 5 10 10 5 5 7 7 13 13 5 5 3 3 4 4 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 15 15 2 2 3 3 10 10 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 5 5 5 5 7 7 7 7 10 10 10 10 5 5 13 13 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 4 8 4 8 6 14 6 14 2 12 2 12 3 8 1 12 9 15 9 15 3 14 3 14 8 16 8 16 17 18 19 17 18 19 6 16 6 16 13 20 13 20 1 4 1 4 179.9856 -0.0072 -0.0165 179.9907 0.0034 179.9975 -179.9946 -0.0005 179.9455 0.0359 -0.0565 -179.9661 -0.0059 179.9867 -179.9816 0.0067 0.0069 -179.9961 -179.986 0.011 0.0011 -179.9925 179.998 0.0044 -0.0015 179.9983 -179.9985 0.0013 -120.1465 120.1468 -0.0001 59.8503 -59.8563 179.9968 -0.0025 179.9977 -179.9994 0.0008 -179.9272 0.0744 -0.0355 179.9661 -179.9958 0.0163 0.0024 -179.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23729 LenC2= 4274 LenP2D= 14867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.15D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00897 0.00941 0.01196 0.01282 0.01520 0.01640 0.01792 0.01879 0.01976 0.02039 0.02074 0.02169 0.02222 0.02255 0.02317 0.07221 0.07329 0.14189 0.16000 0.16000 0.16000 0.16001 0.16014 0.16138 0.17304 0.22434 0.23529 0.24674 0.24820 0.25000 0.25017 0.25311 0.26091 0.27685 0.32482 0.33482 0.33589 0.33614 0.33763 0.34069 0.34227 0.34499 0.34671 0.37149 0.37836 0.39805 0.41669 0.42847 0.47699 0.49295 0.49636 0.51832 0.52938 0.96894 RFO step: Lambda=-6.98309628D-06. 1 2 3 0.00140604 0.00000428 0.00000000 0.00000527 0.00000345 0.00000345 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.44244 2.38873 2.66801 2.62827 2.83571 2.56474 2.55235 2.70844 2.62440 2.72286 2.86089 2.06651 2.62565 2.06380 2.07056 2.71407 2.08987 2.08987 2.08320 2.63950 2.06041 2.12572 2.11668 2.04079 2.04098 2.13644 2.04150 2.10525 2.05136 2.11712 2.11471 2.12623 1.98319 2.17376 2.11180 2.02733 2.14406 2.10976 2.08176 2.09167 2.06893 2.24325 1.97100 1.93756 1.93756 1.94655 1.87025 1.88450 1.88449 2.09529 2.05375 2.13414 2.01768 2.05954 2.20597 -3.14159 -0.00001 0.00034 -3.14127 0.00004 -3.14147 3.14131 -0.00019 -3.13997 -0.00092 0.00193 3.14099 0.00023 -3.14135 3.14109 -0.00016 -0.00003 3.14159 3.14155 -0.00002 -0.00003 3.14146 -3.14158 -0.00008 -0.00001 -3.14158 3.14154 -0.00003 -2.10242 2.10234 -0.00004 1.03922 -1.03921 -3.14159 0.00004 -3.14158 -3.14158 -0.00001 3.13972 -0.00184 0.00097 -3.14059 3.14144 -0.00050 -0.00019 3.14105 0.00047 -0.00131 0.00045 0.00031 -0.00044 0.00015 -0.00060 -0.00024 -0.00032 -0.00016 -0.00022 0.00004 -0.00016 -0.00004 -0.00004 0.00008 -0.00005 -0.00005 -0.00002 -0.00012 -0.00011 -0.00033 0.00015 0.00017 0.00022 -0.00045 0.00021 0.00024 0.00026 -0.00020 -0.00006 -0.00007 0.00013 -0.00006 -0.00008 0.00017 -0.00009 0.00002 -0.00005 0.00003 -0.00042 0.00038 0.00004 0.00007 0.00007 0.00017 -0.00004 -0.00014 -0.00014 -0.00014 0.00000 0.00014 0.00009 -0.00025 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00004 -0.00007 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 -0.00005 -0.00005 0.00001 0.00003 0.00001 0.00003 0.00235 0.00064 0.00029 0.00000 -0.00048 0.00035 -0.00109 -0.00034 0.00020 -0.00052 -0.00002 0.00011 -0.00003 0.00008 -0.00004 -0.00040 -0.00015 -0.00015 -0.00018 -0.00010 -0.00025 -0.00031 -0.00012 0.00043 0.00004 -0.00060 0.00026 0.00034 0.00012 -0.00044 0.00033 -0.00004 0.00002 0.00002 -0.00011 0.00063 -0.00052 0.00009 0.00044 -0.00052 -0.00029 -0.00054 0.00083 -0.00009 -0.00009 -0.00015 0.00008 0.00014 0.00014 -0.00114 0.00082 0.00032 0.00006 -0.00103 0.00098 0.00000 0.00000 0.00005 0.00005 0.00001 0.00002 -0.00005 -0.00003 0.00025 -0.00014 0.00030 -0.00009 0.00004 0.00004 -0.00008 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00028 0.00015 0.00016 -0.00002 -0.00008 -0.00003 -0.00008 0.00096 -0.00144 0.00111 0.00069 -0.00115 0.00014 -0.00085 -0.00054 -0.00068 -0.00021 -0.00052 0.00001 -0.00015 -0.00021 -0.00007 0.00048 -0.00003 -0.00002 0.00007 -0.00011 -0.00020 -0.00097 0.00092 0.00005 0.00083 -0.00146 0.00082 0.00064 0.00079 -0.00056 -0.00024 -0.00016 0.00061 -0.00045 -0.00034 0.00067 -0.00034 -0.00014 -0.00038 0.00052 -0.00150 0.00172 -0.00020 0.00053 0.00053 0.00101 -0.00012 -0.00105 -0.00104 -0.00020 -0.00046 0.00066 0.00043 -0.00054 0.00011 0.00003 0.00010 -0.00129 -0.00122 -0.00018 -0.00050 0.00109 0.00077 -0.00622 0.00354 -0.00748 0.00229 -0.00093 -0.00100 0.00187 0.00066 0.00005 -0.00003 0.00012 0.00004 0.00011 0.00046 -0.00005 0.00030 0.00004 -0.00005 0.00020 0.00011 0.00037 -0.00018 0.00009 0.00020 -0.00034 -0.00008 -0.00012 -0.00003 -0.00003 0.00005 0.00720 0.00707 -0.00376 -0.00389 0.00069 0.00192 0.00082 0.00206 0.00330 -0.00080 0.00140 0.00069 -0.00163 0.00049 -0.00194 -0.00088 -0.00049 -0.00074 -0.00054 0.00012 -0.00018 -0.00013 -0.00011 0.00008 -0.00018 -0.00017 -0.00010 -0.00021 -0.00045 -0.00128 0.00081 0.00047 0.00087 -0.00206 0.00107 0.00099 0.00091 -0.00100 0.00009 -0.00020 0.00063 -0.00043 -0.00045 0.00131 -0.00086 -0.00005 0.00005 0.00000 -0.00181 0.00117 0.00062 0.00043 0.00044 0.00087 -0.00004 -0.00091 -0.00090 -0.00134 0.00036 0.00098 0.00049 -0.00157 0.00109 0.00003 0.00009 -0.00124 -0.00117 -0.00018 -0.00048 0.00104 0.00073 -0.00596 0.00340 -0.00717 0.00220 -0.00089 -0.00096 0.00179 0.00064 0.00005 -0.00003 0.00011 0.00004 0.00010 0.00044 -0.00005 0.00029 0.00004 -0.00005 0.00019 0.00011 0.00035 -0.00017 0.00009 0.00019 -0.00033 -0.00007 -0.00012 -0.00003 -0.00003 0.00005 0.00692 0.00680 -0.00361 -0.00374 0.00067 0.00185 0.00080 0.00198 3.44574 2.38793 2.66941 2.62896 2.83408 2.56523 2.55041 2.70756 2.62391 2.72212 2.86035 2.06662 2.62547 2.06367 2.07045 2.71415 2.08970 2.08970 2.08310 2.63929 2.05997 2.12443 2.11749 2.04126 2.04186 2.13438 2.04258 2.10623 2.05227 2.11612 2.11480 2.12603 1.98383 2.17333 2.11135 2.02864 2.14320 2.10971 2.08181 2.09167 2.06712 2.24442 1.97163 1.93800 1.93800 1.94742 1.87021 1.88359 1.88359 2.09396 2.05411 2.13511 2.01816 2.05796 2.20706 -3.14156 0.00009 -0.00090 3.14074 -0.00014 3.14124 -3.14083 0.00054 3.13725 0.00249 -0.00524 -3.14000 -0.00066 3.14088 -3.14031 0.00048 0.00002 3.14156 -3.14152 0.00002 0.00007 -3.14128 3.14156 0.00021 0.00003 3.14156 -3.14145 0.00008 -2.10207 2.10217 0.00005 1.03941 -1.03953 3.14152 -0.00008 3.14158 3.14157 0.00004 -3.13654 0.00496 -0.00264 3.13886 -3.14108 0.00134 0.00061 -3.14015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001314 0.000208 0.006162 0.001407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.261411e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 5 6 6 6 7 8 8 9 10 11 11 11 12 12 13 10 5 7 10 5 13 8 7 9 11 14 9 15 16 12 17 18 19 13 20 1.8217 1.2641 1.4119 1.3908 1.5006 1.3572 1.3506 1.4332 1.3888 1.4409 1.5139 1.0935 1.3894 1.0921 1.0957 1.4362 1.1059 1.1059 1.1024 1.3968 1.0903 -DE/DX = 0.0005|-DE/DX = -0.0013|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 5 7 5 3 3 4 7 7 9 3 3 6 5 5 9 6 6 8 2 2 3 6 6 6 17 17 18 10 10 13 1 1 4 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 10 10 13 4 8 8 9 11 11 6 14 14 9 15 15 8 16 16 3 12 12 17 18 19 18 19 19 13 20 20 4 12 12 121.7947 121.2769 116.9284 116.9397 122.4088 116.9695 120.6217 117.5342 121.302 121.1639 121.8241 113.6285 124.5473 120.9971 116.1575 122.8454 120.8803 119.2761 119.8436 118.5407 128.5289 112.9302 111.0143 111.0142 111.529 107.1576 107.9736 107.9734 120.0515 117.6714 122.2771 115.6043 118.0028 126.3929 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 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 7 7 10 10 5 5 10 10 5 5 7 7 13 13 5 5 3 3 4 4 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 15 15 2 2 3 3 10 10 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 5 5 5 5 7 7 7 7 10 10 10 10 5 5 13 13 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 4 8 4 8 6 14 6 14 2 12 2 12 3 8 1 12 9 15 9 15 3 14 3 14 8 16 8 16 17 18 19 17 18 19 6 16 6 16 13 20 13 20 1 4 1 -179.9996 -0.0004 0.0193 180.0185 0.0022 180.0072 -180.016 -0.0109 180.0928 -0.0524 0.1108 -180.0344 0.0133 180.0141 -180.029 -0.0092 -0.0016 179.9996 -180.0024 -0.0012 -0.0017 -180.0073 180.0008 -0.0048 -0.0004 180.0008 -180.0029 -0.0017 -120.46 120.4552 -0.0022 59.5426 -59.5422 180.0004 0.0021 180.0009 180.0008 -0.0004 -180.1073 -0.1055 0.0557 180.0576 -180.0087 -0.0289 -0.0106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 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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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22402 0.97466 1.00945 1.09446 0.91250 1.78569 1.80129 1.80165 0.22797 0.22681 0.22751 0.71401 0.91209 0.90826 0.56399 0.89103 0.94611 1.13241 0.85926 0.96952 0.83815 1.27457 1.09470 1.05228 0.41014 0.22007 0.37424 1.15934 0.83082 0.84062 0.74126 0.99200 0.99288 1.06407 0.15767 0.07805 0.41403 1.15967 0.83037 0.87968 0.73150 0.90416 1.13248 0.91756 -0.14251 0.27985 0.30280 1.17442 0.81411 0.77927 0.30953 0.92006 0.83218 0.79826 0.01275 0.02222 0.19219 1.17434 0.81403 0.75556 0.37890 0.92307 0.91258 0.77294 -0.12979 -0.24595 0.21250 1.17437 0.81400 0.75832 0.52780 0.82030 0.98717 0.78351 0.10702 0.15814 0.20810 1.17436 0.81406 0.75774 0.52408 0.92027 0.94835 0.75936 -0.02279 0.18885 0.21621 1.17439 0.81401 0.75832 0.53463 0.95388 0.92604 0.73896 0.07585 0.05382 0.22843 1.17449 0.81400 0.79558 0.17982 0.89093 0.84590 0.78518 0.00621 0.06535 0.16356 1.17415 0.81432 0.72304 0.74048 0.88010 0.93938 0.93362 0.14899 0.24497 0.22024 1.17423 0.81415 0.74311 0.50802 0.91768 0.91313 0.84127 0.16519 -0.02912 0.25591 1.17438 0.81406 0.76729 0.54166 0.83065 0.93266 0.81234 -0.06281 0.16828 0.24078 0.50045 0.19598 0.50755 0.21761 0.51451 0.23148 0.50874 0.25117 0.50874 0.25117 0.51094 0.24966 0.50489 0.22627 4.9876 -1.3995 -0.0015 5.1802 -71.3467 -89.4600 -83.1330 -5.2165 -0.0007 -0.0026 9.9666 -8.1468 -1.8198 -5.2165 -0.0007 -0.0026 113.1134 -14.3241 -0.0029 43.6894 19.4387 0.0005 20.4881 8.6785 -0.0106 -0.0013 -2832.2984 -955.4577 -92.2087 -132.9290 0.1610 -100.1515 0.0004 0.1920 0.0146 -616.9859 -521.5704 -169.7539 0.0098 0.0571 -28.1112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56209999999993 AuxInfo=1/0/N:11,9,8,12,7,6,13,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s3s4;;s3s6;s5;s6s8;s2s3;s6;s10;s1s4s12;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.200981 0.000000 4.547073 2.379535 0.000000 2.696154 4.181639 2.426787 0.000000 3.964292 3.663418 1.411852 1.357203 0.000000 6.759781 4.125582 2.429016 4.224278 2.867081 0.000000 5.937733 2.737479 1.390820 3.697012 2.448855 1.388772 0.000000 5.115605 4.804868 2.425474 2.424425 1.433244 2.462048 2.796267 0.000000 6.380020 4.985699 2.789905 3.692001 2.456792 1.440875 2.419688 1.389432 0.000000 4.118240 1.264060 1.500593 2.921524 2.538694 3.767626 2.465059 3.824114 4.289226 0.000000 8.255276 5.052775 3.819391 5.738195 4.380996 1.513917 2.530873 3.849442 2.574049 4.990321 0.000000 2.767435 2.433585 2.448239 2.452312 2.795568 4.876939 3.715366 4.228276 5.063043 1.436223 6.231651 0.000000 1.821660 3.657196 2.725834 1.350646 2.308078 4.986420 4.116636 3.636850 4.764665 2.454155 6.465706 1.396765 0.000000 6.466489 2.260322 2.085527 4.512016 3.386515 2.201589 1.093549 3.885194 3.449776 2.531107 2.822930 3.948483 4.667482 0.000000 5.131186 5.758842 3.396939 2.612756 2.151038 3.470699 3.887466 1.092114 2.183860 4.684220 4.754944 4.829678 3.955153 4.974667 0.000000 7.270681 6.053300 3.885591 4.577101 3.448435 2.195619 3.411955 2.155515 1.095692 5.384710 2.780948 6.133180 5.742640 4.371022 2.527232 0.000000 8.778912 5.772846 4.465678 6.221378 4.888515 2.171582 3.262431 4.201473 2.889734 5.674027 1.105913 6.867987 7.023501 3.591205 4.995988 2.834119 0.000000 8.779113 5.773257 4.465650 6.221350 4.888483 2.171581 3.262403 4.201443 2.889729 5.673871 1.105913 6.868067 7.023548 3.591121 4.995956 2.834130 1.779799 0.000000 8.578756 4.721628 4.034504 6.227093 4.892891 2.175334 2.644909 4.636849 3.492540 4.937226 1.102381 6.296416 6.759020 2.480053 5.625862 3.850083 1.786250 1.786248 0.000000 2.916276 2.730064 3.449377 3.430286 3.885225 5.857439 4.615257 5.318214 6.133471 2.169331 7.146055 1.090324 2.183183 4.661499 5.896145 7.210365 7.799009 7.799245 7.100702 0.000000 1.5534164 0.4258207 0.3349151 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23729 LenC2= 4267 LenP2D= 14815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.16D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -990.888531442146 -990.650650006439 0.237881435707 -991.068128179446 -0.417478173006 -991.138374144391 -0.070245964945 -991.158576956267 -0.020202811876 -991.171307027558 -0.012730071291 -991.173383589853 -0.002076562295 -991.173497362562 -0.000113772709 -991.173507828995 -0.000010466433 -991.173509723440 -0.000001894446 -991.173439076096 0.000070647344 -991.173439005162 0.000000070934 -991.173439090060 -0.000000084898 -991.173439239669 -0.000000149609 -991.173439259893 -0.000000020225 -991.173439261239 -0.000000001346 -991.173439261348 -0.000000000109 -991.173439261359 -0.000000000011 -991.173439261359 0.000000000000 -991.173439261 19 9.878977187512e+02 -3.973828657990e+03 1.173059775495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96226288e+00 -5.50597074e-01 -5.84897193e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.039720499 -0.015200503 0.000018192 0.014364198 0.079596176 -0.000031087 0.010829525 -0.014777849 -0.000053472 -0.003860170 -0.000312164 -0.000005040 -0.003464506 0.000232261 -0.000001890 0.004541071 -0.008281209 -0.000000752 -0.020815225 0.012003861 -0.000012036 -0.025584165 -0.006357083 0.000000278 0.017208379 0.007822260 0.000000468 -0.001352661 -0.063492117 0.000156552 0.011970938 0.006785561 0.000001116 -0.005106223 0.017918225 -0.000061005 0.043333472 -0.008257330 -0.000016274 -0.003715900 -0.005865563 0.000006022 -0.001181680 0.002527683 0.000000733 0.000799658 -0.001920610 -0.000000283 0.001882390 -0.002293617 -0.002380837 0.001883309 -0.002292378 0.002381502 -0.001654693 0.002658064 0.000000681 -0.000357219 -0.000493670 -0.000002868 0.079596176 0.016855876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.184603017647 -991.184661794696 -0.000058777050 -991.184616727200 0.000045067497 -991.184689350911 -0.000072623712 -991.184693760521 -0.000004409610 -991.184693834428 -0.000000073907 -991.184693896681 -0.000000062253 -991.184693899125 -0.000000002444 -991.184693899473 -0.000000000348 -991.184693899602 -0.000000000130 -991.184693899590 0.000000000012 -991.184693900 11 9.874236006090e+02 -3.957476029234e+03 1.165118038298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.706985 -18.754590 -14.102904 -14.021737 -10.024167 -10.018868 -10.011616 -9.976432 -9.960359 -9.954635 -9.948792 -9.929135 -9.923123 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-0.47801 0.05024 0.00168 -0.07276 -0.50276 -0.00190 0.39774 -0.31995 -0.34034 0.00004 -1.20318 -0.87165 0.00243 -0.37787 -0.40409 0.45801 -0.40392 0.00068 -1.50100 0.00284 1.59856 0.73410 -0.77173 0.00527 0.00078 1.62831 -1.36510 0.86504 -0.01057 0.78224 0.15725 0.41680 -0.68578 -0.44040 -0.00470 -0.83120 0.66915 1.46800 1.64041 1.43721 -0.01614 -0.00544 -0.83074 1.28301 -0.51146 -0.04941 -0.56418 -0.23343 -0.62459 -0.43853 -1.56538 0.59719 0.75807 0.34492 0.93355 -2.01088 -0.63272 0.00240 -0.25202 -0.33944 -0.64046 0.51591 -1.23909 -1.50086 3.94898 0.20812 1.30337 0.91183 -0.13706 0.00007 0.11689 -0.05380 -0.33479 -0.00635 -0.21953 0.03897 -0.03891 -0.04618 -0.00279 0.02528 0.00285 -0.05945 0.10574 0.07189 -0.02199 -0.06778 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 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74385 1.22400 0.97490 1.00991 1.09354 0.91949 1.78424 1.80121 1.80180 0.22868 0.22725 0.22785 0.68789 0.90591 0.90592 0.59978 0.91961 0.96768 1.13252 0.85917 0.97370 0.86454 1.27449 1.04600 1.05519 0.42989 0.23658 0.39206 1.15932 0.83085 0.84063 0.72983 1.00089 0.99471 1.06268 0.14658 0.07701 0.40929 1.15966 0.83037 0.88105 0.72650 0.90645 1.13443 0.91996 -0.14741 0.26222 0.29841 1.17440 0.81411 0.77898 0.29791 0.92005 0.83104 0.80721 0.00598 0.02767 0.19135 1.17438 0.81404 0.75462 0.40484 0.91477 0.90730 0.76540 -0.11974 -0.24225 0.21444 1.17437 0.81400 0.76103 0.52328 0.82585 0.99239 0.77485 0.09963 0.15695 0.20523 1.17437 0.81408 0.75797 0.52962 0.91336 0.95104 0.75684 -0.01833 0.18873 0.21990 1.17442 0.81403 0.75819 0.54866 0.94367 0.92595 0.73244 0.08382 0.05098 0.23062 1.17455 0.81405 0.79300 0.20902 0.88013 0.83035 0.77730 0.00467 0.05136 0.17974 1.17418 0.81433 0.72253 0.74584 0.86930 0.93590 0.93193 0.15012 0.23823 0.21894 1.17427 0.81415 0.74519 0.52410 0.91764 0.90451 0.83002 0.15267 -0.03158 0.25468 1.17448 0.81407 0.76227 0.58292 0.80271 0.91766 0.80090 -0.04901 0.16220 0.23816 0.50256 0.18939 0.50844 0.21551 0.51293 0.23373 0.50642 0.25358 0.50642 0.25358 0.50940 0.25064 0.50417 0.22022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N N C C C C C C C C C H H H H H H H -0.023517 -0.264143 -0.251795 0.028384 0.151298 0.412198 -0.327576 -0.287585 -0.262776 0.285832 -0.801314 -0.285660 -0.206348 0.308049 0.276047 0.253340 0.239998 0.239993 0.239961 0.275614 0.00000 2.24774618e+00 -6.62877703e-01 5.53039687e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7132 -1.6849 0.0014 5.9565 -73.3306 -90.2811 -83.4768 -5.6685 -0.0009 0.0066 9.0322 -7.9183 -1.1140 -5.6685 -0.0009 0.0066 129.4733 -18.0959 0.0016 45.5425 21.9430 -0.0122 21.9624 8.6514 0.0100 0.0017 -2925.7887 -980.3965 -92.9353 -152.1900 0.0574 -108.9787 0.0370 0.0570 -0.0074 -633.2404 -534.2440 -173.5712 0.0016 0.0164 -30.5763 0 -991.1846939 6.2E-9 4.06E-4 6.7152443,-5.8870461,-0.8281982,-4.2144254,-0.000661,0.0049407 C01 [X(C9H7Cl1N2O1)] 2.2477462 -0.6628777 0.000553 @ -0.000483029 -0.000051556 0.000000165 -0.000047202 -0.001350508 0.000139035 -0.000827642 0.000991978 0.000095176 -0.000645602 0.000753497 -0.000001366 0.000791220 -0.000917731 0.000017136 -0.000250658 -0.000072078 -0.000002473 0.000599693 -0.000115890 0.000002671 -0.000222193 0.000133576 -0.000003631 -0.000022556 0.000022832 -0.000000737 0.000297454 0.001023015 -0.000332165 -0.000431122 -0.000190030 0.000000506 -0.000441713 -0.000153658 0.000088994 0.001137797 -0.000298928 -0.000004231 0.000101559 0.000029700 -0.000008115 0.000120602 0.000010392 0.000000110 -0.000010466 0.000044268 0.000000258 0.000023774 0.000091423 0.000029949 0.000024211 0.000090606 -0.000029914 0.000156946 -0.000035442 -0.000000546 0.000128926 -0.000005467 0.000009179 187.56209999999993 AuxInfo=1/0/N:11,9,8,12,7,6,13,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s3s4;;s3s6;s5;s6s8;s2s3;s6;s10;s1s4s12;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000266518 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.56209999999993 0 1 AuxInfo=1/0/N:11,9,8,12,7,6,13,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s3s4;;s3s6;s5;s6s8;s2s3;s6;s10;s1s4s12;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14196.inp" -scrdir="/scratch/" chk=000266518-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.001344 0.000408 0.003335 0.001240 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.289512e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.7497163790 152 352 152 50 50 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56209999999993 AuxInfo=1/0/N:11,9,8,12,7,6,13,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s3s4;;s3s6;s5;s6s8;s2s3;s6;s10;s1s4s12;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.200981 0.000000 4.547073 2.379534 0.000000 2.696154 4.181639 2.426786 0.000000 3.964291 3.663418 1.411852 1.357203 0.000000 6.759781 4.125581 2.429016 4.224278 2.867082 0.000000 5.937733 2.737478 1.390821 3.697012 2.448856 1.388772 0.000000 5.115604 4.804868 2.425473 2.424424 1.433244 2.462048 2.796267 0.000000 6.380020 4.985699 2.789906 3.692002 2.456793 1.440876 2.419688 1.389432 0.000000 4.118239 1.264061 1.500593 2.921523 2.538694 3.767626 2.465059 3.824114 4.289227 0.000000 8.255276 5.052774 3.819391 5.738195 4.380996 1.513917 2.530873 3.849442 2.574049 4.990321 0.000000 2.767435 2.433585 2.448239 2.452312 2.795568 4.876939 3.715366 4.228275 5.063043 1.436222 6.231650 0.000000 1.821660 3.657196 2.725833 1.350646 2.308078 4.986420 4.116636 3.636850 4.764665 2.454155 6.465706 1.396766 0.000000 6.466489 2.260321 2.085528 4.512016 3.386515 2.201589 1.093548 3.885194 3.449776 2.531107 2.822930 3.948483 4.667482 0.000000 5.131186 5.758842 3.396939 2.612756 2.151038 3.470700 3.887467 1.092114 2.183861 4.684220 4.754944 4.829678 3.955153 4.974667 0.000000 7.270681 6.053299 3.885591 4.577101 3.448435 2.195620 3.411956 2.155516 1.095692 5.384710 2.780948 6.133179 5.742640 4.371022 2.527232 0.000000 8.778912 5.772845 4.465679 6.221378 4.888515 2.171582 3.262431 4.201473 2.889734 5.674028 1.105913 6.867987 7.023501 3.591204 4.995988 2.834119 0.000000 8.779113 5.773256 4.465650 6.221350 4.888484 2.171581 3.262403 4.201443 2.889729 5.673871 1.105914 6.868066 7.023548 3.591121 4.995957 2.834130 1.779799 0.000000 8.578756 4.721628 4.034504 6.227094 4.892892 2.175334 2.644909 4.636849 3.492541 4.937227 1.102381 6.296417 6.759020 2.480054 5.625863 3.850083 1.786250 1.786248 0.000000 2.916275 2.730064 3.449377 3.430286 3.885225 5.857440 4.615257 5.318214 6.133472 2.169331 7.146056 1.090324 2.183184 4.661500 5.896145 7.210365 7.799009 7.799245 7.100703 0.000000 C9H7ClN2O 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 0 187.56209999999993 AuxInfo=1/0/N:11,9,8,12,7,6,13,5,10,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;;s3s4;;s3s6;s5;s6s8;s2s3;s6;s10;s1s4s12;s7;s8;s9;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.5534165 0.4258208 0.3349151 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23729 LenC2= 4267 LenP2D= 14815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.16D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -990.905292642967 -990.493152383901 0.412140259066 -990.943441892198 -0.450289508297 -991.125176759301 -0.181734867103 -991.145705447814 -0.020528688514 -991.181474328563 -0.035768880749 -991.184213356325 -0.002739027762 -991.184666670638 -0.000453314313 -991.184698092263 -0.000031421624 -991.184699789300 -0.000001697038 -991.184699593654 0.000000195646 -991.184698585787 0.000001007867 -991.184699843501 -0.000001257713 -991.184699836855 0.000000006646 -991.184699902112 -0.000000065257 -991.184699907013 -0.000000004901 -991.184699907153 -0.000000000140 -991.184699907163 -0.000000000010 -991.184699907176 -0.000000000013 -991.184699907 19 9.874236498894e+02 -3.957476116224e+03 1.165118050049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407865. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.10D-15 1.59D-09 XBig12= 6.05D+02 1.52D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.10D-15 1.59D-09 XBig12= 1.32D+02 2.04D+00. 60 vectors produced by pass 2 Test12= 8.10D-15 1.59D-09 XBig12= 1.12D+00 2.18D-01. 60 vectors produced by pass 3 Test12= 8.10D-15 1.59D-09 XBig12= 1.17D-03 5.22D-03. 50 vectors produced by pass 4 Test12= 8.10D-15 1.59D-09 XBig12= 4.74D-07 8.23D-05. 13 vectors produced by pass 5 Test12= 8.10D-15 1.59D-09 XBig12= 3.83D-11 8.32D-07. 2 vectors produced by pass 6 Test12= 8.10D-15 1.59D-09 XBig12= 3.92D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.789 4.712 132.693 -0.007 0.001 51.236 421.575 -11.065 334.005 -0.031 0.029 76.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT745.600S Sat Mar 3 21:44:52 2018 -100.70699 -18.75458 -14.10290 -14.02173 -10.02416 -10.01886 -10.01162 -9.97643 -9.96036 -9.95463 -9.94879 -9.92914 -9.92312 -9.18602 -7.01182 -6.99841 -6.99733 -0.98066 -0.93628 -0.88224 -0.79098 -0.78583 -0.73574 -0.71723 -0.66915 -0.62774 -0.60275 -0.58833 -0.52388 -0.50404 -0.48916 -0.44659 -0.44368 -0.43438 -0.42367 -0.40157 -0.39711 -0.38031 -0.37050 -0.36040 -0.36017 -0.35149 -0.34747 -0.29386 -0.29150 -0.27412 -0.24786 -0.24754 -0.23267 -0.20996 -0.10970 -0.09289 -0.04329 -0.01878 0.01447 0.06471 0.07056 0.07391 0.10272 0.11304 0.11576 0.12537 0.13815 0.14576 0.15190 0.15446 0.16043 0.17398 0.20789 0.20855 0.22294 0.23681 0.23737 0.25553 0.26796 0.27592 0.28630 0.29733 0.30613 0.31585 0.32200 0.33230 0.33752 0.33980 0.35449 0.35985 0.37255 0.37339 0.38265 0.38978 0.40837 0.41581 0.43987 0.46137 0.47159 0.48864 0.50044 0.52862 0.54579 0.57106 0.58678 0.59179 0.61807 0.62387 0.64857 0.66385 0.67534 0.69171 0.71315 0.76102 0.77399 0.77510 0.82207 0.82494 0.83906 0.86683 0.91945 0.93267 0.94708 0.95737 0.96943 0.99605 1.01389 1.04013 1.04351 1.08921 1.13058 1.15900 1.22913 1.25738 1.31986 1.34985 1.43530 1.47656 1.69409 5.87170 5.89603 5.90639 8.81838 22.26135 22.37840 22.45384 22.48871 22.53625 22.58819 22.65161 22.67326 22.70709 31.44416 31.53504 41.55177 217.72159 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 Cl O N N C C C C C C C C C H H H H H H H -0.023520 -0.264180 -0.251798 0.028347 0.151438 0.412261 -0.327716 -0.287606 -0.262776 0.285892 -0.801353 -0.285687 -0.206365 0.308087 0.276038 0.253358 0.240000 0.239994 0.239962 0.275623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N N C C C C C C C C C -0.023520 -0.264180 -0.251798 0.028347 0.151438 0.412261 -0.019629 -0.011567 -0.009417 0.285892 -0.081397 -0.010064 -0.206365 0.00000 -2.17497918e+00 -8.72697820e-01 -5.53126071e-04 2.10789289e+02 4.71157411e+00 1.32692885e+02 -7.46462590e-03 1.43851636e-03 5.12362453e+01 -0.0016 -0.0007 0.0014 4.4908 6.8840 14.4030 64.0529 108.9059 149.0314 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 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 64.0362 108.9029 149.0294 169.0242 182.4399 197.8617 261.4906 319.1690 344.9098 367.2285 430.1512 480.3791 502.7517 532.4470 533.1653 582.0009 628.8693 672.9564 692.1450 757.0687 788.4829 828.9224 843.9149 862.7957 883.7429 921.6688 993.3151 998.1900 1039.0954 1054.2578 1083.8088 1129.2239 1170.1095 1229.5130 1252.4542 1298.3005 1313.4250 1367.7895 1406.1065 1428.2161 1467.2811 1469.2252 1486.2706 1511.5208 1551.9706 1638.9710 1661.3299 2983.1439 3061.2776 3098.8030 3144.9947 3170.4496 3193.6839 3209.1053 5.4272 1.0570 6.1623 4.4299 5.9994 4.8989 5.4485 14.0590 4.5939 4.3267 3.8286 8.0139 6.0799 8.4735 2.9804 6.1335 7.7983 3.8580 6.1414 4.4442 6.1024 1.5188 1.4406 5.6726 8.2697 1.3231 1.3198 1.6178 2.4788 1.5214 2.8473 2.0921 1.8226 3.7154 1.6424 1.8647 3.5114 2.6381 1.2472 4.9541 1.0443 1.3314 3.2986 4.4993 7.3623 6.8266 9.2439 1.0377 1.0978 1.0989 1.0912 1.0933 1.0960 1.0933 0.0131 0.0074 0.0806 0.0746 0.1177 0.1130 0.2195 0.8438 0.3220 0.3438 0.4174 1.0896 0.9054 1.4154 0.4992 1.2241 1.8171 1.0294 1.7335 1.5008 2.2353 0.6149 0.6045 2.4880 3.8053 0.6622 0.7672 0.9497 1.5769 0.9963 1.9706 1.5718 1.4703 3.3092 1.5179 1.8519 3.5689 2.9079 1.4529 5.9539 1.3247 1.6933 4.2932 6.0566 10.4479 10.8044 15.0321 5.4407 6.0617 6.2173 6.3590 6.4749 6.5865 6.6337 0.9275 0.2007 0.2241 3.4934 0.4348 2.7330 4.5877 5.7426 6.8902 3.3556 0.9569 3.8194 4.7064 1.9918 11.2068 6.1940 2.6183 0.8228 1.9926 0.2712 35.5331 33.5045 54.2512 52.3380 62.1723 6.9990 2.3900 2.5725 4.2206 13.2517 86.5047 36.4834 3.1721 2.5209 4.3459 12.0782 29.3067 22.6010 5.6776 262.5751 15.7219 91.5875 233.6587 178.2365 28.1501 178.5986 305.3979 26.3535 14.9818 12.2583 7.8129 11.8962 1.1887 1.8186 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.22 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.34 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