Gaussian 09 GINC-KIMIK2029 CBGUSER 000223691 EM64L-G09RevD.01 3-Dec-2017 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 207.6196999999999 0 1 AuxInfo=1/0/N:12,11,10,7,8,9,13,1,5,4,6,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClSNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;s3;;;s3s4s7;s2s6s7;s5s7;s2;s11;s1s4s6;s10;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12578.inp" -scrdir="/scratch/" chk=000223691.chk nprocshared=4 mem=7GB #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 000223691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 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 2 3 3 3 4 4 5 6 6 7 7 7 10 11 11 11 12 12 12 13 9 11 5 8 17 8 13 10 9 13 8 9 10 14 12 15 16 18 19 20 1.7145 1.7399 1.8275 1.3741 1.3913 1.012 1.3772 1.3528 1.3499 1.3493 1.3885 1.4488 1.4092 1.439 1.0814 1.5109 1.1085 1.1085 1.0995 1.0995 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 8 8 3 9 8 8 9 3 3 4 2 2 6 5 5 7 2 2 2 12 12 15 11 11 11 18 18 19 1 1 4 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 8 17 17 13 10 13 9 10 10 4 7 7 6 7 7 7 14 14 12 15 16 15 16 16 18 19 20 19 20 20 4 6 6 104.6217 110.6407 121.1836 128.1757 113.1556 108.3675 117.9897 115.9387 104.9307 139.1306 129.3695 106.2229 124.4076 119.1488 119.7786 121.0726 109.8381 123.109 127.0529 105.5899 109.9635 109.9638 112.5272 112.5271 106.3037 112.71 112.7098 110.4471 107.5102 106.5414 106.5414 117.0707 115.4935 127.4358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 8 17 5 5 17 17 13 13 8 8 3 3 13 13 9 9 9 9 10 10 8 8 10 10 8 8 9 9 2 2 2 15 15 15 16 16 16 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 11 11 11 5 5 8 8 8 8 8 8 13 13 10 10 9 9 13 13 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 6 7 12 15 16 10 10 4 7 4 7 3 7 1 6 7 14 2 7 1 4 3 4 3 4 2 6 2 6 5 14 5 14 18 19 20 18 19 20 18 19 20 -0.0016 -179.9937 179.9991 -58.3639 58.3621 -0.0044 179.9923 -179.9968 0.0018 0.0069 -179.9946 -179.9994 0.0023 -179.9725 -0.0137 0.0052 -179.9999 179.9972 -0.0108 179.9779 0.0184 -179.9952 0.0034 0.0013 179.9999 179.9931 0.0011 -0.0018 -179.9938 -0.004 -179.9987 179.9912 -0.0034 -60.9581 60.9615 -179.9983 179.077 -59.0034 60.0368 59.0071 -179.0734 -60.0332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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= 5050 NPrTT= 25045 LenC2= 4526 LenP2D= 14910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.50D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00621 0.01165 0.01646 0.01720 0.01738 0.01765 0.01779 0.01871 0.01941 0.02093 0.02134 0.03741 0.05205 0.05521 0.05689 0.05880 0.09809 0.13549 0.13579 0.14492 0.16000 0.16009 0.16084 0.16694 0.20362 0.23697 0.24206 0.24830 0.24999 0.25020 0.25257 0.26046 0.29490 0.29683 0.31026 0.32087 0.32759 0.32933 0.33656 0.33743 0.34013 0.35968 0.36876 0.40216 0.43698 0.44933 0.45731 0.46440 0.49494 0.50500 0.53080 0.53450 0.56857 RFO step: Lambda=-1.67855489D-06. 1 2 3 0.00120327 0.00000256 0.00000000 0.00000246 0.00000038 0.00000038 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 3.42817 3.40280 3.60326 2.64753 2.60193 1.92379 2.58212 2.54196 2.57119 2.57319 2.57149 2.71848 2.69540 2.71270 2.05602 2.89710 2.07959 2.07958 2.08651 2.08651 2.08866 1.76190 1.96044 2.08548 2.23726 1.95164 1.83689 2.06033 2.01257 1.83491 2.43571 2.23558 1.85079 2.19681 2.08855 2.10380 2.09084 1.94175 2.08173 2.25970 1.89309 1.86406 1.86406 1.97106 1.97105 1.89449 1.95154 1.95154 1.90345 1.89249 1.88112 1.88112 2.02133 2.00766 2.25417 -0.00040 -3.14152 -3.14147 -1.01210 1.01236 -0.00042 3.14157 -3.14119 0.00081 -0.00003 -3.14122 3.14095 -0.00113 3.13719 0.00304 -0.00016 -3.14121 -3.14037 0.00075 -3.13717 -0.00297 3.14064 -0.00056 -0.00085 3.14114 -3.14131 0.00075 0.00013 -3.14099 0.00064 -3.14157 -3.14081 0.00016 -1.06296 1.06296 -3.14159 -3.12556 -0.99964 1.07899 0.99964 3.12556 -1.07899 -0.00018 -0.00011 -0.00007 -0.00006 0.00008 0.00005 -0.00023 0.00008 -0.00001 0.00025 -0.00002 -0.00024 0.00018 0.00012 0.00001 0.00002 0.00001 0.00001 0.00007 0.00007 0.00002 -0.00018 0.00006 -0.00003 -0.00003 0.00005 -0.00009 -0.00008 0.00001 -0.00001 0.00000 -0.00010 0.00001 0.00009 0.00001 0.00005 -0.00007 0.00004 0.00002 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00006 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00005 0.00007 0.00028 -0.00019 0.00001 -0.00002 -0.00008 -0.00006 -0.00028 0.00019 0.00005 0.00003 0.00005 0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00022 0.00104 -0.00065 -0.00004 0.00020 -0.00002 -0.00015 -0.00011 0.00021 -0.00014 0.00018 -0.00004 0.00013 -0.00010 -0.00003 0.00052 -0.00003 -0.00003 -0.00005 -0.00005 -0.00009 0.00031 -0.00003 0.00019 -0.00016 0.00011 0.00001 0.00013 -0.00031 0.00008 0.00023 -0.00022 -0.00002 0.00024 -0.00002 -0.00010 0.00012 -0.00004 -0.00023 0.00027 0.00062 0.00017 0.00017 -0.00042 -0.00042 -0.00005 -0.00014 -0.00014 -0.00030 0.00006 0.00028 0.00028 0.00026 0.00003 -0.00028 0.00034 -0.00006 -0.00009 -0.00015 -0.00005 0.00032 0.00001 -0.00033 -0.00065 0.00002 -0.00030 0.00057 0.00095 0.00371 -0.00256 0.00014 -0.00031 -0.00103 -0.00064 -0.00372 0.00250 0.00078 0.00047 0.00068 0.00038 -0.00024 -0.00063 -0.00010 -0.00049 -0.00052 -0.00001 -0.00065 -0.00014 0.00006 -0.00006 0.00000 -0.00030 -0.00042 -0.00036 0.00043 0.00030 0.00037 -0.00040 -0.00157 0.00029 -0.00012 -0.00012 0.00009 -0.00018 0.00025 -0.00028 0.00043 -0.00011 -0.00041 0.00011 0.00035 0.00007 -0.00060 0.00007 0.00007 0.00021 0.00021 0.00015 -0.00089 0.00017 -0.00027 0.00010 -0.00005 -0.00018 -0.00028 0.00037 -0.00014 -0.00023 0.00007 0.00004 -0.00011 0.00001 0.00019 -0.00020 0.00012 0.00045 -0.00057 -0.00075 -0.00004 -0.00004 0.00047 0.00047 -0.00015 0.00013 0.00013 0.00031 -0.00007 -0.00026 -0.00026 -0.00008 -0.00017 0.00027 0.00010 -0.00003 -0.00003 0.00008 -0.00014 0.00017 0.00004 -0.00012 -0.00029 0.00002 -0.00014 0.00007 0.00027 0.00101 -0.00069 0.00001 -0.00012 -0.00029 -0.00017 -0.00102 0.00067 0.00028 0.00012 0.00027 0.00012 -0.00004 -0.00017 -0.00004 -0.00017 -0.00018 -0.00003 -0.00019 -0.00003 -0.00005 0.00004 0.00000 0.00022 0.00031 0.00026 -0.00031 -0.00022 -0.00027 -0.00062 -0.00052 -0.00036 -0.00016 0.00008 0.00008 -0.00033 0.00014 -0.00007 0.00029 0.00007 -0.00045 0.00025 0.00024 0.00004 -0.00007 0.00005 0.00005 0.00016 0.00016 0.00006 -0.00058 0.00014 -0.00007 -0.00006 0.00006 -0.00017 -0.00015 0.00006 -0.00006 0.00000 -0.00014 0.00002 0.00013 -0.00001 0.00009 -0.00008 0.00008 0.00022 -0.00031 -0.00014 0.00013 0.00013 0.00005 0.00005 -0.00020 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00018 -0.00014 -0.00002 0.00044 -0.00008 -0.00012 -0.00007 -0.00018 0.00050 0.00005 -0.00045 -0.00093 0.00004 -0.00044 0.00065 0.00121 0.00471 -0.00325 0.00016 -0.00044 -0.00132 -0.00080 -0.00474 0.00318 0.00106 0.00059 0.00096 0.00049 -0.00028 -0.00080 -0.00014 -0.00066 -0.00070 -0.00003 -0.00084 -0.00017 0.00002 -0.00002 0.00000 -0.00008 -0.00011 -0.00009 0.00012 0.00008 0.00010 3.42755 3.40227 3.60289 2.64737 2.60201 1.92387 2.58179 2.54209 2.57112 2.57348 2.57155 2.71804 2.69565 2.71294 2.05606 2.89702 2.07963 2.07963 2.08667 2.08667 2.08873 1.76132 1.96058 2.08541 2.23720 1.95170 1.83671 2.06018 2.01263 1.83485 2.43571 2.23544 1.85081 2.19694 2.08854 2.10389 2.09076 1.94183 2.08196 2.25940 1.89295 1.86419 1.86419 1.97110 1.97110 1.89429 1.95153 1.95152 1.90346 1.89248 1.88113 1.88113 2.02151 2.00753 2.25415 0.00003 3.14158 -3.14159 -1.01217 1.01218 0.00008 -3.14157 3.14154 -0.00012 0.00001 3.14153 3.14159 0.00008 -3.14128 -0.00021 0.00000 3.14154 3.14150 -0.00005 3.14128 0.00020 -3.14149 0.00003 0.00011 -3.14155 3.14159 -0.00005 -0.00001 3.14153 -0.00007 3.14158 3.14153 -0.00001 -1.06294 1.06294 -3.14159 -3.12564 -0.99975 1.07890 0.99975 3.12564 -1.07889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000285 0.000082 0.006614 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.717488e-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 2 3 3 3 4 4 5 6 6 7 7 7 10 11 11 11 12 12 12 13 9 11 5 8 17 8 13 10 9 13 8 9 10 14 12 15 16 18 19 20 1.8141 1.8007 1.9068 1.401 1.3769 1.018 1.3664 1.3451 1.3606 1.3617 1.3608 1.4386 1.4263 1.4355 1.088 1.5331 1.1005 1.1005 1.1041 1.1041 1.1053 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 9 5 5 8 8 3 9 8 8 9 3 3 4 2 2 6 5 5 7 2 2 2 12 12 15 11 11 11 18 18 19 1 1 4 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 8 17 17 13 10 13 9 10 10 4 7 7 6 7 7 7 14 14 12 15 16 15 16 16 18 19 20 19 20 20 4 6 6 100.9496 112.3252 119.4893 128.1855 111.8208 105.2458 118.0481 115.3117 105.1324 139.5559 128.0893 106.0425 125.8682 119.6648 120.5387 119.7965 111.2541 119.2746 129.4713 108.466 106.803 106.8028 112.9333 112.9329 108.5464 111.8148 111.8149 109.0595 108.4319 107.7802 107.7801 115.8137 115.0306 129.1545 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 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 11 11 9 9 9 8 17 5 5 17 17 13 13 8 8 3 3 13 13 9 9 9 9 10 10 8 8 10 10 8 8 9 9 2 2 2 15 15 15 16 16 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 9 9 11 11 11 5 5 8 8 8 8 8 8 13 13 10 10 9 9 13 13 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 6 7 12 15 16 10 10 4 7 4 7 3 7 1 6 7 14 2 7 1 4 3 4 3 4 2 6 2 6 5 14 5 14 18 19 20 18 19 20 18 19 -0.023 180.004 -179.9928 -57.9891 58.0041 -0.024 -180.0015 180.0232 0.0465 -0.0017 180.0216 179.963 -0.0647 -180.2523 0.174 -0.0092 180.0222 180.07 0.0432 180.2533 -0.1702 -180.0545 -0.0318 -0.0486 -180.026 180.016 0.043 0.0072 180.0343 0.0365 180.0011 180.0447 0.0092 -60.9031 60.9034 -179.9999 -179.0816 -57.2751 61.8216 57.275 179.0815 -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 = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX 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-0.00605 0.00000 -0.01312 -0.04119 0.00000 0.00137 0.00036 0.00329 0.00873 0.00418 0.00114 0.01760 -0.00106 0.00147 0.00664 0.00182 0.00056 0.00088 -0.00121 -0.00082 0.00081 0.00166 0.00002 0.00005 0.00004 0.00014 -0.00011 0.00012 0.00045 0.00030 0.00023 -0.00006 -0.00002 0.00011 0.00342 0.00048 0.00093 0.00000 0.00000 0.00009 -0.00336 -0.00103 0.00000 -0.00100 -0.00073 -0.00037 -0.00211 0.00000 0.00207 0.00040 0.00558 0.01540 -0.00325 0.01020 -0.02733 -0.00412 -0.00650 -0.01270 0.00002 0.02212 -0.00001 -0.03653 -0.05202 0.00000 0.03848 0.00002 -0.18154 0.00000 0.05973 0.00000 0.00232 0.02003 0.00000 -0.00072 -0.00001 -0.03564 0.00000 0.00000 -0.00001 -0.00005 -0.15810 0.08301 0.52229 -0.22774 -0.00006 0.01199 -0.36271 -0.22050 0.25920 0.00024 0.12043 0.64659 2.05832 0.19658 0.00026 0.13955 -0.01749 -0.02580 0.00012 -0.50465 0.04137 0.00017 0.27929 -0.40368 0.00049 -0.00032 -0.38595 0.43363 -0.72663 -0.04826 0.00025 -0.00429 -0.00067 0.18402 -0.09673 -0.18554 -0.37171 0.38577 0.00009 -0.14740 -0.12307 -0.00034 -0.02286 0.68314 0.00058 0.26652 -0.19222 0.00009 0.59383 0.00053 -0.15701 0.26844 0.16666 -0.00118 -0.57678 -0.00152 -0.19607 0.35733 0.03947 -0.11007 -0.65188 -0.26911 -0.59797 -1.14711 0.60714 -0.16261 0.25822 0.05190 0.98383 -0.00044 -2.15723 0.01164 -0.03071 -0.43323 -0.19523 0.86045 -0.29084 0.08739 -0.12214 0.08279 0.01872 -0.00001 0.10178 0.31079 -0.00001 -0.00632 0.00386 -0.05284 -0.03449 -0.01825 -0.01723 -0.09244 0.00257 0.00266 -0.11717 0.00064 -0.00517 -0.00785 0.00405 -0.01014 -0.01137 -0.00710 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74384 1.22401 0.97470 1.00935 1.10001 0.89496 1.80393 1.78306 1.80149 0.22644 0.22809 0.22743 0.94756 0.68132 0.90711 0.92171 0.51503 0.93824 0.74103 1.22736 0.97752 1.00748 1.08142 0.83466 1.78970 1.79858 1.80907 0.21154 0.21042 0.20908 0.59784 0.70839 0.83749 0.23957 0.54698 0.87408 1.15920 0.83106 0.83721 0.72395 1.01449 0.92232 1.15506 0.21315 0.08800 0.42700 1.15972 0.83037 0.88318 0.73779 1.04942 0.99138 0.89374 0.07992 0.02868 0.28878 1.16001 0.83013 0.91038 0.78381 1.05261 0.90304 0.87905 0.11685 0.06074 0.28844 1.15969 0.83035 0.87812 0.74651 1.10150 0.94794 0.89421 0.19203 -0.09803 0.30082 1.17423 0.81401 0.75173 0.40040 0.90496 0.90717 0.84520 -0.19582 -0.06497 0.23918 1.17434 0.81412 0.77027 0.26288 0.85748 0.88752 0.82384 0.08691 0.00462 0.20287 1.17433 0.81390 0.75586 0.63801 0.92996 0.89179 0.78068 0.03880 0.04536 0.24709 1.17433 0.81413 0.76122 0.54952 0.84678 0.95653 0.81124 0.11111 0.15059 0.22240 1.17428 0.81423 0.72643 0.74118 0.81144 0.88647 0.96983 0.06642 0.10523 0.30152 1.17418 0.81437 0.72179 0.68597 0.88100 0.91284 0.93741 0.14672 0.19450 0.20645 1.17435 0.81426 0.77440 0.49635 0.88382 0.84783 0.82677 0.30848 0.01465 0.23032 0.51221 0.20820 0.50486 0.21103 0.50486 0.21103 0.48688 0.16146 0.51036 0.25553 0.51036 0.25553 0.50957 0.25696 -1.6789 -1.3405 0.0001 2.1485 -74.3960 -98.7733 -90.3272 2.7783 0.0006 -0.0003 13.4362 -10.9411 -2.4951 2.7783 0.0006 -0.0003 51.7913 -52.6269 0.0075 -0.2923 -6.4919 0.0012 21.0032 -11.5189 0.0028 -0.0008 -2257.2702 -1806.3251 -108.6078 -21.4997 0.0113 -55.8469 0.0615 0.0132 0.0862 -846.8534 -469.9739 -325.7488 0.0268 0.0113 -23.5766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.6196999999999 AuxInfo=1/0/N:12,11,10,7,8,9,13,1,5,4,6,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClSNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;s3;;;s3s4s7;s2s6s7;s5s7;s2;s11;s1s4s6;s10;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.409273 0.000000 5.150291 5.053325 0.000000 2.688046 4.655071 2.466587 0.000000 6.230582 4.801328 1.401012 3.632781 0.000000 2.689167 2.742930 4.078237 2.443897 4.632126 0.000000 4.523822 2.808384 2.249445 2.497986 2.308244 2.412232 0.000000 3.924863 4.107340 1.376883 1.366400 2.307417 2.720628 1.438559 0.000000 3.970120 1.800683 3.567285 2.854803 3.727783 1.361672 1.426345 2.420422 0.000000 5.905247 3.489245 2.194686 3.612140 1.360617 3.830817 1.435497 2.282163 2.685440 0.000000 5.089812 1.906761 6.427566 5.327682 6.458510 2.919227 4.236942 5.242321 2.860515 5.230214 0.000000 6.567290 2.799620 7.747285 6.833996 7.597516 4.446548 5.506667 6.644985 4.225921 6.288352 1.533077 0.000000 1.814108 4.002072 3.579910 1.345145 4.508492 1.360771 2.710554 2.245631 2.334177 4.094704 4.259559 5.791717 0.000000 6.807982 3.447242 3.225807 4.652887 2.117260 4.509743 2.286934 3.351085 3.213768 1.087999 5.328066 6.157530 4.996244 0.000000 4.633747 2.461696 6.432599 5.118753 6.601263 2.746345 4.352017 5.192517 2.974874 5.456020 1.100469 2.208200 3.983961 5.672250 0.000000 4.635855 2.461693 6.433126 5.118991 6.601552 2.746259 4.352099 5.192778 2.975009 5.455993 1.100468 2.208195 3.983329 5.672083 1.786744 0.000000 5.498994 6.055226 1.018027 2.862418 2.098429 4.862327 3.246912 2.159925 4.510825 3.153149 7.365993 8.720332 4.141685 4.129999 7.322477 7.323172 0.000000 7.150800 3.001262 7.956374 7.234426 7.693847 4.931497 5.726694 6.935145 4.552835 6.366751 2.197157 1.104134 6.272141 6.127010 3.127734 2.565523 8.943589 0.000000 7.149434 3.001265 7.955951 7.234262 7.693601 4.931549 5.726634 6.934953 4.552749 6.366777 2.197157 1.104135 6.272548 6.127167 2.565530 3.127731 8.943022 1.791406 0.000000 6.762942 3.792218 8.584349 7.425367 8.546133 4.984659 6.375284 7.404494 5.019758 7.267579 2.163010 1.105273 6.269279 7.206499 2.552259 2.552255 9.528231 1.784954 1.784953 0.000000 0.6869169 0.4959698 0.2890788 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= 155 155 155 155 155 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 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= 5050 NPrTT= 25045 LenC2= 4509 LenP2D= 14801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.51D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1347.02607464101 -1347.02834195297 -0.002267311959 -1347.21836206164 -0.190020108674 -1347.22323939459 -0.004877332949 -1347.24100137759 -0.017761982996 -1347.24228955345 -0.001288175864 -1347.24237415675 -0.000084603298 -1347.24238551349 -0.000011356743 -1347.24238641386 -0.000000900362 -1347.24244903438 -0.000062620525 -1347.24244911011 -0.000000075730 -1347.24244889505 0.000000215064 -1347.24244929727 -0.000000402225 -1347.24244931148 -0.000000014204 -1347.24244931178 -0.000000000305 -1347.24244931187 -0.000000000089 -1347.24244931187 -0.000000000002 -1347.24244931 17 1.343105925125e+03 -5.064764837555e+03 1.431038463946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.60545080e-01 -5.27407555e-01 4.52876968e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.006273675 0.039752656 0.000002949 -0.002294381 -0.031755896 0.000002790 -0.024047314 0.015041723 -0.000000021 0.003813362 -0.007910652 0.000018013 0.014938623 -0.027719146 0.000009222 0.010969356 0.020281841 0.000026838 0.024253987 0.000502135 0.000003545 -0.010615457 0.007593695 0.000009421 0.006482624 0.011033637 -0.000004687 -0.005721574 0.017582479 -0.000010347 -0.006814273 0.024551194 -0.000001957 -0.017321498 -0.003611788 -0.000000577 0.000125477 -0.049892690 -0.000052922 0.003409004 -0.006574584 -0.000000620 0.001164464 -0.004032469 -0.002202389 0.001164926 -0.004033673 0.002203847 0.005225907 -0.000216261 -0.000003092 0.001556118 -0.001769118 -0.003314125 0.001555459 -0.001768883 0.003314386 -0.001571135 0.002945800 -0.000000274 0.049892690 0.012861846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1347.25342545425 -1347.25344679511 -0.000021340855 -1347.25344486696 0.000001928145 -1347.25344749211 -0.000002625153 -1347.25344755678 -0.000000064663 -1347.25344757855 -0.000000021772 -1347.25344758046 -0.000000001910 -1347.25344758075 -0.000000000288 -1347.25344758078 -0.000000000034 -1347.25344758078 0.000000000005 -1347.25344758 10 1.342725371525e+03 -5.042099803361e+03 1.419942980354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -100.709832 -88.117065 -14.094376 -14.060600 -14.037372 -14.032807 -10.036063 -10.010291 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0.00148 -0.00519 -0.11833 0.00193 -0.00493 -0.00639 0.00316 -0.00903 -0.01235 -0.00621 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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0.90584 1.80340 1.78208 1.80168 0.22692 0.22880 0.22779 0.93551 0.66074 0.90521 0.94052 0.56213 0.96144 0.74107 1.22731 0.97831 1.00721 1.08388 0.85975 1.78892 1.79699 1.80911 0.21200 0.21101 0.20939 0.58247 0.68239 0.83335 0.28231 0.55519 0.89328 1.15921 0.83105 0.83640 0.73282 1.01234 0.92094 1.15195 0.21752 0.09679 0.42883 1.15971 0.83036 0.88489 0.73631 1.04652 0.99764 0.89673 0.05735 0.03012 0.28423 1.16014 0.82999 0.92032 0.80532 1.05446 0.86356 0.87759 0.13288 0.05277 0.29203 1.15966 0.83039 0.87699 0.73752 1.11540 0.94358 0.89610 0.18219 -0.11780 0.30153 1.17423 0.81402 0.75206 0.40324 0.90316 0.90510 0.84746 -0.21419 -0.07135 0.23858 1.17431 0.81410 0.77220 0.23812 0.86452 0.89506 0.82638 0.08239 0.00008 0.20012 1.17442 0.81393 0.75043 0.67586 0.91102 0.87429 0.76693 0.04677 0.05409 0.24648 1.17435 0.81411 0.76210 0.56031 0.84125 0.95980 0.80491 0.10403 0.15299 0.22397 1.17438 0.81421 0.72831 0.75052 0.79881 0.85382 0.97194 0.07486 0.11613 0.28506 1.17422 0.81439 0.72187 0.69469 0.86461 0.91576 0.93510 0.13175 0.20232 0.20759 1.17439 0.81428 0.76626 0.53459 0.88481 0.82369 0.81854 0.30077 0.02142 0.22337 0.50970 0.21209 0.50815 0.20582 0.50815 0.20583 0.48467 0.16271 0.50851 0.26037 0.50851 0.26037 0.50711 0.26095 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S N N N N C C C C C C C H H H H H H H 0.007348 0.246043 -0.387859 0.076140 0.010931 0.074428 0.247684 0.132723 -0.314208 -0.397813 -0.568040 -0.662285 -0.362141 0.278217 0.286027 0.286016 0.352613 0.231115 0.231125 0.231934 0.00000 -6.71332942e-01 -6.98103747e-01 1.32754047e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7064 -1.7744 0.0003 2.4617 -74.0553 -100.2708 -90.5572 2.8168 0.0040 0.0050 14.2391 -11.9763 -2.2628 2.8168 0.0040 0.0050 46.3670 -56.6607 -0.0348 2.4608 -0.6994 0.0160 21.4867 -9.5838 0.0051 0.0031 -2334.8856 -1849.5344 -109.0755 5.8092 0.1216 -55.4636 -0.0370 0.0009 -0.2285 -863.3494 -483.3453 -332.5097 -0.0351 -0.0300 -19.5638 0 -1347.2534476 4.525E-9 1.488E-4 10.5864246,-8.904099,-1.6823256,2.094248,0.0030056,0.0037526 C01 [X(C7H7Cl1N4S1)] -0.6713329 -0.6981037 0.0001328 @ -0.000001293 -0.000184110 -0.000183412 0.000032119 0.000044065 0.000030279 -0.000052338 -0.000092750 -0.000056073 0.000138278 -0.000289736 -0.000197023 0.000072274 0.000002098 0.000015836 -0.000046968 0.000299569 -0.000196743 0.000283407 0.000214962 -0.000043542 -0.000338419 0.000108904 0.000017003 -0.000258256 -0.000258175 -0.000119013 0.000134893 -0.000041317 0.000078713 0.000084986 -0.000042444 -0.000004220 -0.000025554 0.000051504 0.000001658 -0.000049323 0.000200076 0.000682776 -0.000036203 0.000000360 -0.000010533 0.000004931 0.000015988 -0.000003577 0.000006019 0.000018468 0.000003371 0.000043510 0.000015147 -0.000014350 0.000006435 -0.000044010 -0.000057623 0.000007107 -0.000043782 0.000057012 -0.000005606 0.000025182 -0.000000539 207.6196999999999 AuxInfo=1/0/N:12,11,10,7,8,9,13,1,5,4,6,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClSNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;s3;;;s3s4s7;s2s6s7;s5s7;s2;s11;s1s4s6;s10;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000223691 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H7ClN4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.6196999999999 0 1 AuxInfo=1/0/N:12,11,10,7,8,9,13,1,5,4,6,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClSNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;s3;;;s3s4s7;s2s6s7;s5s7;s2;s11;s1s4s6;s10;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29733.inp" -scrdir="/scratch/" chk=000223691-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 000223691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 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| 0.000685 0.000162 0.006880 0.002758 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.346002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.1780140206 160 364 160 55 55 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 0 207.6196999999999 AuxInfo=1/0/N:12,11,10,7,8,9,13,1,5,4,6,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClSNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;s3;;;s3s4s7;s2s6s7;s5s7;s2;s11;s1s4s6;s10;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.409274 0.000000 5.150291 5.053324 0.000000 2.688046 4.655071 2.466587 0.000000 6.230582 4.801328 1.401012 3.632781 0.000000 2.689167 2.742929 4.078237 2.443897 4.632126 0.000000 4.523822 2.808384 2.249445 2.497986 2.308243 2.412232 0.000000 3.924863 4.107340 1.376882 1.366400 2.307417 2.720628 1.438559 0.000000 3.970121 1.800683 3.567285 2.854802 3.727782 1.361672 1.426345 2.420422 0.000000 5.905248 3.489245 2.194686 3.612141 1.360617 3.830817 1.435497 2.282163 2.685439 0.000000 5.089812 1.906761 6.427566 5.327683 6.458509 2.919227 4.236943 5.242321 2.860515 5.230214 0.000000 6.567290 2.799619 7.747284 6.833996 7.597515 4.446548 5.506667 6.644984 4.225921 6.288351 1.533077 0.000000 1.814108 4.002072 3.579909 1.345145 4.508491 1.360771 2.710554 2.245631 2.334178 4.094704 4.259560 5.791717 0.000000 6.807982 3.447242 3.225807 4.652887 2.117259 4.509743 2.286933 3.351085 3.213768 1.087999 5.328066 6.157530 4.996244 0.000000 4.633747 2.461697 6.432598 5.118753 6.601262 2.746345 4.352017 5.192517 2.974874 5.456020 1.100469 2.208200 3.983961 5.672250 0.000000 4.635855 2.461693 6.433125 5.118991 6.601551 2.746259 4.352100 5.192778 2.975010 5.455993 1.100468 2.208195 3.983329 5.672083 1.786743 0.000000 5.498994 6.055226 1.018027 2.862418 2.098429 4.862327 3.246911 2.159925 4.510825 3.153149 7.365993 8.720331 4.141685 4.129999 7.322476 7.323172 0.000000 7.150801 3.001263 7.956374 7.234426 7.693847 4.931497 5.726695 6.935145 4.552836 6.366751 2.197158 1.104134 6.272141 6.127010 3.127735 2.565524 8.943589 0.000000 7.149435 3.001265 7.955951 7.234262 7.693601 4.931548 5.726635 6.934952 4.552749 6.366777 2.197157 1.104134 6.272548 6.127166 2.565530 3.127731 8.943022 1.791406 0.000000 6.762942 3.792217 8.584348 7.425366 8.546133 4.984659 6.375284 7.404494 5.019758 7.267578 2.163009 1.105274 6.269279 7.206499 2.552259 2.552255 9.528231 1.784954 1.784952 0.000000 C7H7ClN4S 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 0 207.6196999999999 AuxInfo=1/0/N:12,11,10,7,8,9,13,1,5,4,6,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:20ClSNN2N2N2C3C3C3C3CCC3HHHHHHH/rB:;;;s3;;;s3s4s7;s2s6s7;s5s7;s2;s11;s1s4s6;s10;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.6869169 0.4959698 0.2890788 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= 5050 NPrTT= 25045 LenC2= 4509 LenP2D= 14801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.51D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 155 156 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1347.04530308363 -1347.03539423628 0.009908847352 -1347.22558597672 -0.190191740443 -1347.22948836858 -0.003902391852 -1347.25151489239 -0.022026523815 -1347.25316164809 -0.001646755698 -1347.25327490281 -0.000113254718 -1347.25329931982 -0.000024417013 -1347.25330242573 -0.000003105905 -1347.25341958344 -0.000117157719 -1347.25341954459 0.000000038853 -1347.25341961533 -0.000000070734 -1347.25341985596 -0.000000240633 -1347.25341988364 -0.000000027677 -1347.25341988515 -0.000000001516 -1347.25341988530 -0.000000000150 -1347.25341988531 -0.000000000005 -1347.25341988533 -0.000000000021 -1347.25341989 18 1.342725603657e+03 -5.042100558383e+03 1.419943520819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 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= 12880 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046391. 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= 12880 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= 9.17D-15 1.59D-09 XBig12= 4.75D+02 1.72D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.17D-15 1.59D-09 XBig12= 2.20D+02 4.09D+00. 60 vectors produced by pass 2 Test12= 9.17D-15 1.59D-09 XBig12= 1.34D+00 1.49D-01. 60 vectors produced by pass 3 Test12= 9.17D-15 1.59D-09 XBig12= 1.86D-03 4.80D-03. 50 vectors produced by pass 4 Test12= 9.17D-15 1.59D-09 XBig12= 5.85D-07 8.92D-05. 15 vectors produced by pass 5 Test12= 9.17D-15 1.59D-09 XBig12= 5.83D-11 8.42D-07. 2 vectors produced by pass 6 Test12= 9.17D-15 1.59D-09 XBig12= 9.06D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 307 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.647 -7.208 163.890 0.011 0.003 58.141 364.126 -15.331 344.403 0.049 -0.064 89.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT717.900S Sun Dec 3 07:11:25 2017 -100.70982 -88.11704 -14.09438 -14.06060 -14.03737 -14.03281 -10.03606 -10.01028 -10.00847 -9.95678 -9.95061 -9.94407 -9.90929 -9.18884 -7.71850 -7.01489 -7.00128 -6.99982 -5.74151 -5.73591 -5.72880 -0.99381 -0.94396 -0.86007 -0.79726 -0.77966 -0.75369 -0.73600 -0.68555 -0.62232 -0.60289 -0.58285 -0.56008 -0.53814 -0.48495 -0.46779 -0.44256 -0.43105 -0.42382 -0.40905 -0.40780 -0.38989 -0.36276 -0.34704 -0.34277 -0.32542 -0.30558 -0.29551 -0.28776 -0.27660 -0.26368 -0.26120 -0.24975 -0.23317 -0.22118 -0.10375 -0.06572 -0.03112 -0.02741 -0.01239 0.01762 0.04757 0.06971 0.09423 0.09665 0.10400 0.11455 0.14320 0.15326 0.15652 0.16279 0.17319 0.17460 0.18115 0.22282 0.22708 0.22915 0.23514 0.24552 0.25687 0.26727 0.27199 0.27320 0.29267 0.29425 0.30930 0.31862 0.33092 0.33559 0.34895 0.36943 0.37605 0.38801 0.40256 0.42336 0.44186 0.45402 0.46451 0.48474 0.50222 0.51133 0.52311 0.53088 0.54376 0.56546 0.57229 0.60372 0.60678 0.63203 0.65877 0.66735 0.68396 0.69024 0.69808 0.72277 0.73686 0.76653 0.80178 0.80830 0.84306 0.86992 0.89056 0.92213 0.94162 0.98366 1.01750 1.04813 1.05623 1.07143 1.08931 1.10598 1.10832 1.15787 1.16835 1.25895 1.31198 1.37449 1.42319 1.46069 5.10237 5.13574 5.25197 5.86989 5.89416 5.90040 7.43206 8.81598 22.30801 22.41913 22.50714 22.53465 22.58007 22.61285 22.68491 31.39936 31.45220 31.50136 31.50970 191.69147 217.71831 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 S N N N N C C C C C C C H H H H H H H 0.007311 0.246063 -0.387950 0.075897 0.010916 0.074384 0.247700 0.133095 -0.314159 -0.397843 -0.568067 -0.662328 -0.362093 0.278249 0.286019 0.286007 0.352615 0.231117 0.231127 0.231940 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 S N N N N C C C C C C C 0.007311 0.246063 -0.035335 0.075897 0.010916 0.074384 0.247700 0.133095 -0.314159 -0.119594 0.003958 0.031856 -0.362093 0.00000 -7.81361093e-01 -5.72547227e-01 3.47662695e-04 1.82646868e+02 -7.20772277e+00 1.63890424e+02 1.05775711e-02 2.70777783e-03 5.81413715e+01 -6.5891 -2.7526 -0.0014 -0.0006 0.0010 3.8277 32.8032 61.9093 88.0315 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 32.7275 61.8970 88.0305 101.7470 145.1620 214.1643 219.2417 228.7255 236.9088 293.7309 340.1422 367.0054 429.6065 506.3083 581.0915 592.2972 624.6408 627.4281 655.3702 668.0920 731.0836 773.4484 783.8285 816.7091 846.3346 902.1598 971.1715 994.2412 1026.4530 1043.5604 1070.4876 1132.5255 1211.9280 1231.5908 1234.5958 1276.4193 1279.6667 1329.6152 1355.7128 1385.4961 1400.9473 1410.3891 1445.5970 1472.6681 1482.0018 1518.0987 1559.9226 2990.9984 3054.0559 3085.5974 3089.6777 3134.8964 3233.1678 3618.0659 2.9882 2.3218 4.5621 7.6684 9.6189 6.8139 7.4529 4.0382 1.3252 4.3341 8.7340 17.1619 10.5227 7.5067 7.6524 8.0434 3.8093 6.0148 1.5645 5.4139 10.9228 1.1225 4.1643 12.6047 1.5577 5.3611 5.5337 1.7907 5.3693 1.2143 2.2802 5.9890 1.8802 1.2291 4.4925 3.8222 1.3518 5.2170 5.8010 3.0885 1.2123 6.6278 1.0874 1.0389 1.0479 5.3084 8.6600 1.0358 1.0598 1.0970 1.1014 1.1083 1.0983 1.0827 0.0019 0.0052 0.0208 0.0468 0.1194 0.1841 0.2111 0.1245 0.0438 0.2203 0.5954 1.3620 1.1442 1.1338 1.5224 1.6625 0.8757 1.3951 0.3959 1.4238 3.4397 0.3956 1.5074 4.9536 0.6574 2.5708 3.0751 1.0429 3.3331 0.7792 1.5395 4.5258 1.6271 1.0984 4.0345 3.6690 1.3043 5.4340 6.2819 3.4931 1.4018 7.7678 1.3389 1.3275 1.3560 7.2079 12.4157 5.4594 5.8241 6.1535 6.1948 6.4173 6.7642 8.3507 0.1680 2.4908 1.3601 0.0251 0.0042 1.8600 0.2706 0.0159 0.0875 1.0491 0.3409 7.5124 4.7884 2.1973 1.9009 17.1902 25.9393 2.4125 85.6864 14.4966 11.9591 9.8701 9.8713 100.7466 24.8090 78.8485 18.7506 24.8392 11.7473 0.5361 7.6359 209.4082 7.9374 0.4189 81.1336 112.2031 22.8735 95.0581 76.8418 110.2351 17.7862 10.8263 10.0407 16.3780 9.6117 259.6452 149.8876 29.1481 2.8793 19.9013 15.4001 16.9541 0.7784 117.1461 17 16 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 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