Gaussian 09 GINC-KIMIK2120 CBGUSER 000163783 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.4579999999999 0 1 AuxInfo=1/0/N:9,10,11,8,7,13,12,6,1,3,2,5,4/E:(1,2)/CRV:3.3,5.3,6.3,7.3,12.2,13.2/rA:22ClClClN2N2CC3CCCC3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s6;s6;s6;s7;s2s4s7;s3s5s11;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22868.inp" -scrdir="/scratch/" chk=000163783.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000163783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 8 12 13 5 12 13 7 8 9 10 11 12 14 15 16 17 18 19 20 21 13 22 1.7859 1.7162 1.7126 1.3601 1.35 1.3498 1.5398 1.554 1.5487 1.5488 1.36 1.3545 1.0971 1.0861 1.0967 1.0902 1.0981 1.0969 1.0955 1.0973 1.3803 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 4 7 7 7 8 8 9 6 6 11 1 1 1 6 6 14 6 6 6 16 16 17 6 6 6 19 19 20 7 7 13 2 2 4 3 3 5 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 12 13 8 9 10 9 10 10 11 12 12 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 13 22 22 4 7 7 5 11 11 119.1669 119.173 111.2807 108.3789 113.9029 107.9219 108.7578 106.3222 117.7619 120.7399 121.4982 113.4112 105.3988 106.5837 108.9251 116.9625 104.6216 111.602 115.3403 110.1995 108.3316 106.6325 104.1491 111.6885 112.8821 110.7956 108.2636 106.5262 106.3416 116.0873 125.3303 118.5824 114.1773 124.6758 121.1469 115.2862 121.7861 122.9277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 12 5 5 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 22 22 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 5 12 12 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 2 7 3 11 11 12 11 12 11 12 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 13 22 13 22 2 4 2 4 3 5 3 5 0.0087 -179.9698 -0.0048 179.9988 -0.0062 121.4898 -58.5059 -119.9947 60.0096 -1.884 178.1203 -60.2358 -177.2584 64.4589 -179.0255 63.9519 -54.3307 66.0281 -50.9946 -169.2772 43.3753 -80.8053 161.6509 163.9993 39.8187 -77.7251 -79.4578 156.3616 38.8179 -61.7626 60.5086 179.6497 173.5034 -64.2254 54.9158 57.522 179.7933 -61.0656 -179.991 0.0334 0.0046 -179.971 -0.0454 179.9935 179.9591 -0.002 179.9941 -0.0005 -0.0285 179.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 5886 NPrTT= 28263 LenC2= 5340 LenP2D= 17385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.02D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00254 0.00421 0.01033 0.01716 0.02175 0.02351 0.02406 0.02497 0.02553 0.04255 0.04925 0.05040 0.05238 0.05282 0.05563 0.05684 0.05721 0.05981 0.06365 0.13484 0.14909 0.15690 0.15798 0.15960 0.16001 0.16016 0.16089 0.16352 0.16486 0.18068 0.18394 0.22750 0.23584 0.24956 0.25100 0.25531 0.26738 0.27293 0.27752 0.28105 0.30559 0.32906 0.33538 0.33963 0.33983 0.34043 0.34065 0.34105 0.34285 0.34953 0.35481 0.36532 0.42435 0.44159 0.47045 0.50830 0.53097 0.54273 0.61210 RFO step: Lambda=-3.45291303D-07. 1 2 3 0.00164818 0.00000270 0.00000000 0.00000260 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.57701 3.45803 3.42046 2.60917 2.55341 2.55429 2.92088 2.93055 2.95933 2.93233 2.66795 2.71132 2.08006 2.07387 2.08687 2.08085 2.08859 2.08768 2.08531 2.08697 2.67008 2.05912 2.09237 2.03327 1.94030 1.91651 1.95175 1.87735 1.89967 1.87563 2.10784 2.21053 1.96475 1.95740 1.83686 1.83240 1.92192 1.97559 1.93325 1.91607 1.96841 1.91058 1.89202 1.88309 1.89159 1.94615 1.95758 1.89997 1.90866 1.87353 1.87463 2.08346 2.11292 2.08679 1.94211 2.13593 2.20513 2.02260 2.07331 2.18727 -0.00873 3.13256 -0.00342 -3.13357 0.00952 2.12405 -1.03035 -2.08373 1.04506 -0.00325 3.12554 -1.05464 -3.09383 1.01478 3.12980 1.09060 -1.08397 1.10267 -0.93652 -3.11110 1.05492 -1.05687 3.11894 -3.11453 1.05687 -1.05051 -1.07166 3.09974 0.99236 -1.06851 1.07889 -3.13225 3.06420 -1.07158 1.00045 1.03597 -3.09982 -1.02778 3.11759 -0.02968 -0.01288 3.12305 0.03234 -3.11546 -3.12117 0.01422 -3.13802 0.00203 0.00916 -3.13397 -0.00008 -0.00006 -0.00009 0.00002 -0.00006 -0.00007 -0.00014 0.00001 -0.00005 0.00004 -0.00016 0.00006 -0.00006 -0.00006 -0.00003 -0.00004 -0.00007 -0.00003 -0.00004 -0.00003 -0.00013 0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00004 0.00002 -0.00005 0.00000 0.00006 0.00009 0.00000 -0.00005 -0.00003 -0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00007 -0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00007 -0.00019 0.00004 -0.00005 -0.00023 -0.00003 0.00005 -0.00003 0.00003 -0.00025 -0.00009 -0.00008 -0.00002 -0.00006 -0.00015 -0.00003 -0.00009 -0.00005 -0.00037 -0.00003 -0.00003 0.00004 -0.00026 0.00033 -0.00002 -0.00035 0.00039 -0.00010 -0.00005 -0.00001 0.00007 0.00017 0.00001 -0.00022 0.00008 -0.00003 -0.00003 0.00026 0.00001 -0.00031 -0.00022 0.00004 0.00023 -0.00026 0.00008 0.00016 0.00012 0.00007 -0.00017 -0.00004 -0.00004 0.00008 0.00002 0.00004 -0.00007 -0.00007 0.00004 0.00003 0.00005 0.00007 0.00003 -0.00007 -0.00010 -0.00005 0.00022 -0.00044 -0.00017 -0.00035 -0.00009 -0.00047 -0.00065 -0.00065 -0.00050 -0.00067 -0.00067 -0.00040 -0.00058 -0.00058 -0.00150 -0.00141 -0.00148 -0.00184 -0.00174 -0.00182 -0.00161 -0.00151 -0.00159 -0.00204 -0.00201 -0.00207 -0.00197 -0.00194 -0.00200 -0.00171 -0.00168 -0.00174 0.00024 0.00031 0.00000 0.00008 -0.00034 -0.00031 -0.00010 -0.00006 0.00004 0.00008 -0.00003 0.00001 -0.00042 -0.00030 -0.00039 0.00010 0.00002 0.00002 -0.00005 0.00006 -0.00021 0.00015 -0.00029 0.00036 -0.00004 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00013 0.00005 -0.00009 0.00016 -0.00001 -0.00049 -0.00017 0.00043 -0.00010 0.00036 -0.00007 -0.00010 0.00016 0.00016 0.00022 0.00012 -0.00026 -0.00015 -0.00005 0.00009 -0.00006 0.00029 0.00016 -0.00010 -0.00039 0.00028 -0.00020 0.00000 -0.00025 -0.00021 0.00039 -0.00002 0.00021 -0.00019 0.00018 -0.00004 -0.00014 0.00013 -0.00005 -0.00008 -0.00016 0.00031 -0.00041 0.00026 0.00030 -0.00019 -0.00081 0.00004 -0.00059 0.00006 -0.00056 0.00091 0.00071 0.00108 0.00124 0.00103 0.00140 0.00063 0.00042 0.00079 -0.00215 -0.00238 -0.00204 -0.00218 -0.00241 -0.00207 -0.00188 -0.00211 -0.00178 -0.00091 -0.00118 -0.00082 -0.00072 -0.00099 -0.00063 -0.00137 -0.00164 -0.00129 -0.00114 -0.00096 -0.00059 -0.00042 0.00056 0.00136 -0.00002 0.00077 0.00015 0.00011 -0.00002 -0.00006 -0.00043 -0.00038 -0.00033 -0.00009 0.00006 -0.00003 -0.00028 0.00003 -0.00016 0.00012 -0.00026 0.00011 -0.00012 -0.00012 -0.00007 -0.00009 -0.00017 -0.00007 -0.00011 -0.00006 -0.00024 0.00003 -0.00011 0.00019 -0.00027 -0.00016 -0.00019 0.00008 0.00030 0.00027 -0.00012 -0.00011 0.00023 0.00033 0.00023 -0.00010 -0.00018 -0.00017 -0.00008 0.00035 -0.00006 -0.00002 -0.00006 -0.00006 -0.00016 0.00002 -0.00012 0.00016 -0.00013 -0.00014 0.00021 -0.00006 0.00017 -0.00011 0.00020 0.00001 -0.00021 0.00006 -0.00001 -0.00006 -0.00011 0.00038 -0.00037 0.00019 0.00020 -0.00023 -0.00059 -0.00040 -0.00076 -0.00029 -0.00065 0.00044 0.00006 0.00043 0.00074 0.00036 0.00073 0.00022 -0.00015 0.00021 -0.00365 -0.00378 -0.00353 -0.00402 -0.00415 -0.00390 -0.00349 -0.00362 -0.00337 -0.00295 -0.00319 -0.00289 -0.00269 -0.00293 -0.00263 -0.00308 -0.00332 -0.00302 -0.00090 -0.00066 -0.00059 -0.00034 0.00022 0.00105 -0.00012 0.00071 0.00019 0.00019 -0.00005 -0.00005 3.57658 3.45765 3.42013 2.60907 2.55347 2.55426 2.92061 2.93058 2.95916 2.93245 2.66769 2.71143 2.07994 2.07376 2.08680 2.08075 2.08842 2.08761 2.08520 2.08690 2.66984 2.05915 2.09225 2.03346 1.94003 1.91636 1.95155 1.87744 1.89997 1.87589 2.10772 2.21042 1.96498 1.95774 1.83710 1.83230 1.92174 1.97542 1.93318 1.91643 1.96836 1.91056 1.89196 1.88304 1.89143 1.94617 1.95746 1.90014 1.90853 1.87339 1.87485 2.08341 2.11309 2.08668 1.94231 2.13593 2.20493 2.02266 2.07330 2.18722 -0.00884 3.13294 -0.00379 -3.13337 0.00972 2.12381 -1.03095 -2.08412 1.04430 -0.00354 3.12489 -1.05420 -3.09377 1.01520 3.13054 1.09096 -1.08325 1.10290 -0.93668 -3.11089 1.05127 -1.06065 3.11541 -3.11855 1.05271 -1.05441 -1.07515 3.09611 0.98899 -1.07145 1.07571 -3.13514 3.06152 -1.07451 0.99783 1.03288 -3.10314 -1.03081 3.11669 -0.03033 -0.01346 3.12270 0.03255 -3.11441 -3.12129 0.01493 -3.13783 0.00222 0.00910 -3.13403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000040 0.007186 0.001648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.563642e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 8 12 13 5 12 13 7 8 9 10 11 12 14 15 16 17 18 19 20 21 13 22 1.8929 1.8299 1.81 1.3807 1.3512 1.3517 1.5457 1.5508 1.566 1.5517 1.4118 1.4348 1.1007 1.0974 1.1043 1.1011 1.1052 1.1048 1.1035 1.1044 1.4129 1.0896 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 A35 A36 A37 A38 5 4 7 7 7 8 8 9 6 6 11 1 1 1 6 6 14 6 6 6 16 16 17 6 6 6 19 19 20 7 7 13 2 2 4 3 3 5 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 12 13 8 9 10 9 10 10 11 12 12 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 13 22 22 4 7 7 5 11 11 119.8837 116.4976 111.1712 109.8082 111.8268 107.5644 108.8429 107.4656 120.7705 126.6541 112.5719 112.151 105.2445 104.9886 110.1178 113.1932 110.7673 109.783 112.7817 109.4685 108.4049 107.8933 108.38 111.506 112.1609 108.8605 109.3581 107.3455 107.4087 119.3735 121.0617 119.564 111.2748 122.3796 126.3448 115.8866 118.7919 125.3214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 12 5 5 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 22 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 5 12 12 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 7 3 11 11 12 11 12 11 12 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 13 22 13 22 2 4 2 4 3 5 3 -0.5002 179.4822 -0.1959 -179.5401 0.5457 121.699 -59.035 -119.3887 59.8774 -0.186 179.0801 -60.4264 -177.2636 58.1424 179.3242 62.487 -62.107 63.1784 -53.6589 -178.2529 60.4426 -60.554 178.7021 -178.4495 60.5539 -60.19 -61.4016 177.6018 56.8579 -61.2209 61.8161 -179.465 175.5658 -61.3972 57.3217 59.3564 -177.6065 -58.8876 178.6246 -1.7003 -0.7378 178.9373 1.8528 -178.5025 -178.8301 0.8146 -179.7954 0.1166 0.5246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.4579999999999 AuxInfo=1/0/N:9,10,11,8,7,13,12,6,1,3,2,5,4/E:(1,2)/CRV:3.3,5.3,6.3,7.3,12.2,13.2/rA:22ClClClN2N2CC3CCCC3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s6;s6;s6;s7;s2s4s7;s3s5s11;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183716 0.000000 5.961820 6.094379 0.000000 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6PY 6PZ 5 N 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 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|21 H 1S|2S|22 H 1S|2S 0.74381 1.22406 0.97376 1.01189 1.08114 0.92145 1.80138 1.79985 1.78743 0.22762 0.22767 0.22844 0.90395 0.88535 0.73002 0.93361 0.89112 0.63780 0.74383 1.22401 0.97490 1.00862 1.09855 0.90177 1.79471 1.79195 1.80208 0.22717 0.22750 0.22700 0.82941 0.79409 0.91855 0.73824 0.69862 0.93183 0.74383 1.22401 0.97474 1.00922 1.09816 0.90175 1.79104 1.79552 1.80198 0.22754 0.22724 0.22734 0.78274 0.83878 0.91404 0.67335 0.76418 0.94221 1.16002 0.82995 0.91227 0.78439 0.89216 1.11822 0.82886 -0.02905 0.24669 0.25706 1.16000 0.82997 0.91265 0.78018 1.09452 0.90811 0.84315 0.22344 -0.00795 0.25976 1.17438 0.81392 0.72578 0.50218 0.84006 0.87687 0.85462 0.01537 0.01079 -0.00583 1.17431 0.81383 0.76162 0.28609 0.93737 0.92616 0.76962 -0.14593 -0.32499 0.17749 1.17434 0.81403 0.72464 0.81783 0.92216 0.95296 0.76734 0.19916 0.25972 0.07300 1.17421 0.81426 0.72201 0.71630 0.92172 0.93585 0.86866 0.23432 0.19500 0.15303 1.17422 0.81423 0.72322 0.72162 0.93142 0.86054 0.93021 0.26485 0.13059 0.21499 1.17428 0.81390 0.75538 0.51496 0.91640 0.97705 0.77409 -0.11827 0.23193 0.19387 1.17420 0.81386 0.74429 0.71774 0.86977 0.90531 0.85922 0.02788 0.12519 0.22901 1.17430 0.81392 0.75921 0.61198 0.89691 0.87685 0.83152 0.10937 0.01220 0.23615 0.51372 0.20931 0.51447 0.18459 0.51131 0.25148 0.51348 0.24310 0.51360 0.25383 0.51379 0.25638 0.51288 0.24341 0.51304 0.25076 0.51417 0.18877 -4.5213 -2.9548 -2.9589 6.1586 -102.1745 -100.4579 -99.8062 -6.7016 2.7386 1.3830 -1.3616 0.3549 1.0067 -6.7016 2.7386 1.3830 -39.5206 -10.6087 -46.6839 -8.7195 -8.1942 -24.2413 13.2680 5.3305 -16.3387 -6.8444 -2534.6294 -1281.7018 -713.2411 71.1504 77.7576 77.0794 29.7158 91.6698 32.3778 -634.2498 -554.8941 -329.7767 17.2435 22.7571 33.0345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.4579999999999 AuxInfo=1/0/N:9,10,11,8,7,13,12,6,1,3,2,5,4/E:(1,2)/CRV:3.3,5.3,6.3,7.3,12.2,13.2/rA:22ClClClN2N2CC3CCCC3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s6;s6;s6;s7;s2s4s7;s3s5s11;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.419498 0.000000 6.080300 6.282934 0.000000 4.896899 2.639820 3.976057 0.000000 5.318823 3.966123 2.690636 1.380711 0.000000 2.863822 3.351708 5.347683 3.923665 4.435014 0.000000 3.259522 2.866911 4.098397 2.486403 2.889741 1.545665 0.000000 1.892872 3.349345 6.356035 4.513565 5.221867 1.550778 2.554480 0.000000 4.246030 3.382397 6.308703 4.479583 5.173549 1.566008 2.545970 2.514568 0.000000 3.248947 4.888523 5.328992 5.042574 5.198838 1.551720 2.565230 2.523319 2.513735 0.000000 3.848288 4.105863 2.781389 2.785854 2.455974 2.571992 1.411818 3.661152 3.637138 2.853964 0.000000 3.935513 1.829911 4.466980 1.351207 2.364569 2.663731 1.434769 3.237024 3.224166 3.948520 2.367876 0.000000 4.830132 4.477117 1.810030 2.323506 1.351670 3.864467 2.438557 4.829653 4.787605 4.265211 1.412943 2.657293 0.000000 2.426980 4.212732 7.252000 5.579538 6.276873 2.188774 3.508547 1.100721 2.764241 2.708044 4.544192 4.274007 5.803499 0.000000 2.421128 2.571559 6.748269 4.240790 5.188437 2.224820 2.831606 1.097447 2.804877 3.508094 4.114909 2.998559 5.081779 1.809036 0.000000 5.056099 3.954946 5.996306 4.573998 5.083214 2.200582 2.787976 3.483485 1.104325 2.754030 3.566593 3.502831 4.625104 3.767684 3.826513 0.000000 4.581958 2.616743 6.717220 4.215133 5.152087 2.236139 2.832843 2.791824 1.101136 3.502396 4.104883 2.993687 5.054564 3.152496 2.633671 1.788826 0.000000 4.518046 4.220767 7.224154 5.548849 6.239943 2.197187 3.503287 2.740675 1.105233 2.711217 4.534141 4.258361 5.776937 2.529274 3.139741 1.786360 1.789282 0.000000 4.264234 5.339046 4.992165 5.175256 5.157582 2.210249 2.846616 3.501175 2.758944 1.104751 2.805435 4.223773 4.126749 3.723113 4.387465 2.537817 3.796715 3.047753 0.000000 2.809996 5.348916 5.015628 5.207081 5.193523 2.217511 2.860625 2.803121 3.502899 1.103500 2.818543 4.245812 4.153884 3.064786 3.831615 3.787529 4.397218 3.732834 1.801770 0.000000 3.593962 5.454748 6.415874 5.991810 6.256334 2.176104 3.509598 2.719569 2.714534 1.104376 3.951434 4.804693 5.363879 2.437940 3.737436 3.076071 3.729926 2.442520 1.779776 1.779489 0.000000 3.972409 5.033201 2.893674 3.873489 3.416013 2.793017 2.183582 3.924976 3.915211 2.443613 1.089642 3.387288 2.168638 4.628141 4.613215 3.770758 4.615732 4.634365 2.234757 2.220259 3.523709 0.000000 0.6602423 0.3803229 0.3100732 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 28263 LenC2= 5286 LenP2D= 17172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.23D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1798.81821748251 -1798.85903604157 -0.040818559068 -1799.00680281243 -0.147766770854 -1799.00284713592 0.003955676506 -1799.02010318914 -0.017256053221 -1799.03446907479 -0.014365885650 -1799.03454192237 -0.000072847572 -1799.03455529670 -0.000013374338 -1799.03455648854 -0.000001191839 -1799.03455882867 -0.000002340125 -1799.03455903901 -0.000000210339 -1799.03455877824 0.000000260770 -1799.03455916330 -0.000000385059 -1799.03455916615 -0.000000002854 -1799.03455916625 -0.000000000101 -1799.03455916627 -0.000000000023 -1799.03455916629 -0.000000000012 -1799.03455917 17 1.794224518595e+03 -6.512936546160e+03 1.789873477669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 2818572288 MDV= 2707777654 LenX= 2707777654 LenY= 2707747629 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77881414e+00 -1.16249745e+00 -1.16413950e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013152119 -0.015637524 0.033661466 -0.021950341 0.040096537 0.002399100 0.033210639 -0.029466106 0.000472167 0.012366159 0.012877774 0.003016746 0.011708076 0.012600599 0.003234428 -0.010373193 0.003274355 -0.001880018 -0.078076304 -0.042803707 -0.011640999 -0.020581402 0.000790262 -0.024124194 -0.011762828 -0.001858419 -0.010518242 0.003566097 -0.000628240 0.003484960 0.024257533 -0.022621574 -0.000183456 0.046624216 0.017231902 0.008524316 -0.004628183 0.026327425 0.002258435 -0.002898404 -0.004368941 -0.004953374 0.007136211 0.007906658 -0.002478965 0.004217690 -0.000033128 -0.002724810 0.002740458 0.006971404 0.003001595 -0.003000919 -0.006164193 -0.001128455 0.003422397 -0.000224972 -0.004759222 0.002604179 -0.002409834 0.005321841 -0.005014224 0.002506572 -0.000220079 -0.006719976 -0.004366850 -0.000763239 0.078076304 0.017652345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1799.06497549680 -1799.06501983131 -0.000044334504 -1799.06501990543 -0.000000074129 -1799.06502615292 -0.000006247485 -1799.06502593535 0.000000217573 -1799.06502604839 -0.000000113046 -1799.06502643064 -0.000000382244 -1799.06502646004 -0.000000029403 -1799.06502646031 -0.000000000267 -1799.06502646048 -0.000000000178 -1799.06502646052 -0.000000000032 -1799.06502646049 0.000000000029 -1799.06502646 12 1.793141651645e+03 -6.447617835494e+03 1.757885557572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383407. IVT= 109754 IEndB= 109754 NGot= 2818572288 MDV= 2707777654 LenX= 2707777654 LenY= 2707747629 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|21 H 1S|2S|22 H 1S|2S 0.74383 1.22404 0.97408 1.01205 1.08219 0.92885 1.80101 1.79923 1.78712 0.22791 0.22802 0.22896 0.89598 0.87376 0.71963 0.94677 0.90377 0.68462 0.74386 1.22398 0.97522 1.00922 1.09724 0.91630 1.79496 1.78998 1.80208 0.22766 0.22820 0.22748 0.82620 0.76164 0.91295 0.79282 0.71779 0.95766 0.74385 1.22398 0.97502 1.00975 1.09765 0.91321 1.79113 1.79367 1.80222 0.22801 0.22782 0.22764 0.77763 0.80977 0.91336 0.72280 0.76898 0.96180 1.16006 0.82991 0.91588 0.79210 0.88104 1.10472 0.83904 -0.03492 0.24337 0.26507 1.16009 0.82989 0.91966 0.80108 1.07403 0.90098 0.84267 0.20576 0.00209 0.26034 1.17440 0.81394 0.72662 0.51358 0.82928 0.87887 0.85487 0.04800 0.02095 0.00006 1.17448 0.81389 0.76311 0.37561 0.92224 0.88569 0.74438 -0.18272 -0.31652 0.17743 1.17448 0.81401 0.72949 0.81027 0.91107 0.93178 0.73466 0.18905 0.23796 0.07944 1.17425 0.81427 0.72288 0.71827 0.91469 0.93184 0.85848 0.20225 0.20064 0.14732 1.17424 0.81425 0.72223 0.72199 0.92894 0.85289 0.92980 0.24825 0.12061 0.21322 1.17437 0.81396 0.75725 0.54710 0.89432 0.96635 0.75901 -0.12918 0.23701 0.21118 1.17444 0.81389 0.74319 0.78054 0.84698 0.84714 0.83048 0.04971 0.11951 0.23492 1.17444 0.81397 0.75628 0.63687 0.86341 0.85287 0.81834 0.11412 0.00912 0.23405 0.51038 0.22198 0.50840 0.20478 0.50826 0.26059 0.50831 0.24994 0.50929 0.26944 0.51073 0.26677 0.50809 0.24651 0.51003 0.26151 0.51024 0.19926 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl N N C C C C C C C C H H H H H H H H H -0.061831 -0.005232 0.011707 0.003729 0.003406 0.139421 0.642425 -0.612202 -0.684890 -0.726409 -0.231365 -0.440793 -0.273469 0.267639 0.286817 0.231155 0.241749 0.221271 0.222504 0.245406 0.228460 0.290503 0.00000 -1.83548346e+00 -1.16723621e+00 -1.26716318e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6653 -2.9668 -3.2208 6.3985 -102.8837 -102.0804 -100.6661 -5.5457 3.6310 1.6827 -1.0070 -0.2037 1.2107 -5.5457 3.6310 1.6827 -52.0365 -14.2625 -52.1830 -9.4634 -8.5800 -27.9723 11.7523 4.4606 -18.2008 -7.5845 -2665.8891 -1406.0778 -731.8578 72.2088 82.5290 68.5918 27.8705 93.1711 33.0161 -681.3440 -583.5840 -354.0244 18.7617 21.8408 29.7098 0 -1799.0650265 2.708E-9 5.216E-5 -0.7486744,-0.151442,0.9001164,-4.1230828,2.6995897,1.2510822 C01 [X(C8H9Cl3N2)] -1.8354835 -1.1672362 -1.2671632 @ -0.000042375 0.000069469 -0.000054246 0.000012790 -0.000059076 -0.000015111 -0.000070280 0.000057782 0.000017628 -0.000041028 -0.000000325 -0.000023495 -0.000042419 -0.000086378 -0.000013746 -0.000024421 0.000051585 -0.000072254 0.000037597 -0.000191775 -0.000000721 0.000007350 -0.000006216 0.000094222 0.000051232 -0.000012093 0.000012666 0.000025888 -0.000078489 0.000013160 -0.000045285 0.000124835 0.000032155 -0.000001962 0.000168612 0.000079502 -0.000025955 -0.000012537 -0.000011036 0.000051619 0.000015741 -0.000021509 -0.000000280 -0.000059048 -0.000010551 -0.000017851 0.000028562 -0.000000030 -0.000013856 -0.000040083 -0.000007614 0.000074279 0.000013981 -0.000000170 -0.000034417 -0.000006054 0.000010470 0.000046826 0.000041066 -0.000043598 0.000035716 -0.000002433 -0.000016874 0.000016833 -0.000017125 0.000031152 230.4579999999999 AuxInfo=1/0/N:9,10,11,8,7,13,12,6,1,3,2,5,4/E:(1,2)/CRV:3.3,5.3,6.3,7.3,12.2,13.2/rA:22ClClClN2N2CC3CCCC3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s6;s6;s6;s7;s2s4s7;s3s5s11;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000163783 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9Cl3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.4579999999999 0 1 AuxInfo=1/0/N:9,10,11,8,7,13,12,6,1,3,2,5,4/E:(1,2)/CRV:3.3,5.3,6.3,7.3,12.2,13.2/rA:22ClClClN2N2CC3CCCC3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s6;s6;s6;s7;s2s4s7;s3s5s11;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2226.inp" -scrdir="/scratch/" chk=000163783-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 000163783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000160 0.000058 0.038056 0.010292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.783206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.5255878552 172 384 172 61 61 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.4579999999999 AuxInfo=1/0/N:9,10,11,8,7,13,12,6,1,3,2,5,4/E:(1,2)/CRV:3.3,5.3,6.3,7.3,12.2,13.2/rA:22ClClClN2N2CC3CCCC3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s6;s6;s6;s7;s2s4s7;s3s5s11;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.419498 0.000000 6.080300 6.282933 0.000000 4.896899 2.639821 3.976057 0.000000 5.318823 3.966124 2.690635 1.380711 0.000000 2.863822 3.351708 5.347683 3.923665 4.435014 0.000000 3.259522 2.866911 4.098397 2.486403 2.889741 1.545665 0.000000 1.892872 3.349345 6.356035 4.513565 5.221867 1.550779 2.554480 0.000000 4.246030 3.382397 6.308703 4.479583 5.173550 1.566008 2.545970 2.514568 0.000000 3.248947 4.888523 5.328992 5.042574 5.198839 1.551720 2.565230 2.523320 2.513735 0.000000 3.848288 4.105863 2.781388 2.785854 2.455974 2.571992 1.411819 3.661153 3.637138 2.853964 0.000000 3.935512 1.829911 4.466980 1.351207 2.364569 2.663731 1.434768 3.237024 3.224166 3.948520 2.367877 0.000000 4.830132 4.477118 1.810029 2.323506 1.351670 3.864467 2.438558 4.829654 4.787606 4.265211 1.412943 2.657293 0.000000 2.426980 4.212733 7.252000 5.579538 6.276874 2.188774 3.508547 1.100721 2.764241 2.708044 4.544192 4.274007 5.803500 0.000000 2.421128 2.571560 6.748269 4.240790 5.188438 2.224821 2.831606 1.097446 2.804877 3.508094 4.114909 2.998559 5.081780 1.809036 0.000000 5.056099 3.954946 5.996305 4.573998 5.083214 2.200582 2.787976 3.483485 1.104325 2.754030 3.566593 3.502831 4.625104 3.767684 3.826513 0.000000 4.581958 2.616743 6.717219 4.215133 5.152087 2.236140 2.832842 2.791824 1.101136 3.502396 4.104883 2.993687 5.054565 3.152497 2.633672 1.788826 0.000000 4.518045 4.220767 7.224154 5.548849 6.239943 2.197187 3.503286 2.740675 1.105232 2.711216 4.534141 4.258360 5.776937 2.529274 3.139740 1.786361 1.789282 0.000000 4.264234 5.339045 4.992164 5.175256 5.157582 2.210249 2.846616 3.501175 2.758944 1.104751 2.805434 4.223773 4.126749 3.723113 4.387465 2.537817 3.796715 3.047753 0.000000 2.809995 5.348916 5.015627 5.207081 5.193523 2.217510 2.860624 2.803121 3.502899 1.103501 2.818542 4.245812 4.153884 3.064786 3.831615 3.787528 4.397218 3.732833 1.801770 0.000000 3.593962 5.454748 6.415874 5.991810 6.256334 2.176103 3.509598 2.719569 2.714533 1.104375 3.951433 4.804693 5.363879 2.437940 3.737436 3.076071 3.729926 2.442520 1.779776 1.779489 0.000000 3.972409 5.033202 2.893673 3.873489 3.416013 2.793017 2.183583 3.924977 3.915212 2.443614 1.089641 3.387288 2.168638 4.628141 4.613216 3.770758 4.615732 4.634365 2.234756 2.220259 3.523709 0.000000 C8H9Cl3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.4579999999999 AuxInfo=1/0/N:9,10,11,8,7,13,12,6,1,3,2,5,4/E:(1,2)/CRV:3.3,5.3,6.3,7.3,12.2,13.2/rA:22ClClClN2N2CC3CCCC3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s6;s6;s6;s7;s2s4s7;s3s5s11;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6602423 0.3803229 0.3100732 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= 5886 NPrTT= 28263 LenC2= 5286 LenP2D= 17172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.23D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1798.86960511433 -1798.90079150485 -0.031186390515 -1799.04121482512 -0.140423320267 -1799.05201925695 -0.010804431834 -1799.06399617357 -0.011976916618 -1799.06469244926 -0.000696275693 -1799.06489701697 -0.000204567708 -1799.06491248459 -0.000015467621 -1799.06502676406 -0.000114279476 -1799.06502441291 0.000002351154 -1799.06502730996 -0.000002897045 -1799.06502728788 0.000000022079 -1799.06502732156 -0.000000033679 -1799.06502732365 -0.000000002098 -1799.06502732373 -0.000000000077 -1799.06502732374 -0.000000000004 -1799.06502732 16 1.793141536570e+03 -6.447617503266e+03 1.757885351517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280401. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.81D-15 1.45D-09 XBig12= 2.89D+02 7.72D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.81D-15 1.45D-09 XBig12= 9.85D+01 1.55D+00. 66 vectors produced by pass 2 Test12= 9.81D-15 1.45D-09 XBig12= 7.66D-01 8.48D-02. 66 vectors produced by pass 3 Test12= 9.81D-15 1.45D-09 XBig12= 8.98D-04 4.50D-03. 52 vectors produced by pass 4 Test12= 9.81D-15 1.45D-09 XBig12= 2.15D-07 4.12D-05. 9 vectors produced by pass 5 Test12= 9.81D-15 1.45D-09 XBig12= 2.45D-11 4.75D-07. 2 vectors produced by pass 6 Test12= 9.81D-15 1.45D-09 XBig12= 4.14D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 327 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.228 18.371 123.806 9.406 -4.688 92.384 301.436 49.283 246.718 24.301 -17.012 153.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT916.800S Mon Sep 4 22:43:38 2017 -100.73336 -100.72930 -100.70034 -14.07236 -14.07161 -10.02904 -10.02459 -9.98917 -9.97485 -9.97413 -9.97018 -9.92004 -9.91759 -9.21240 -9.20815 -9.17900 -7.03832 -7.03430 -7.02462 -7.02375 -7.02026 -7.01936 -7.00470 -6.99128 -6.99087 -0.98122 -0.84776 -0.82667 -0.80009 -0.77360 -0.74427 -0.73922 -0.65844 -0.63998 -0.62948 -0.60698 -0.54514 -0.50999 -0.48587 -0.45153 -0.44205 -0.43171 -0.42393 -0.41800 -0.40132 -0.39500 -0.36985 -0.35988 -0.35452 -0.34983 -0.34330 -0.33354 -0.30874 -0.30452 -0.29678 -0.29406 -0.28377 -0.26779 -0.26376 -0.25918 -0.22457 -0.11998 -0.09540 -0.05418 -0.04277 -0.03463 0.02533 0.06180 0.07420 0.09185 0.09561 0.10760 0.11771 0.13129 0.13412 0.14099 0.15487 0.15737 0.16295 0.16611 0.18317 0.19735 0.21225 0.21932 0.23654 0.24456 0.25096 0.25827 0.28163 0.29312 0.30200 0.31151 0.32535 0.33735 0.35764 0.37064 0.37417 0.38107 0.38664 0.39052 0.39590 0.43180 0.43713 0.44954 0.45255 0.47460 0.50478 0.52979 0.53964 0.54425 0.55670 0.58326 0.60531 0.61694 0.63650 0.64824 0.64938 0.66768 0.68020 0.69340 0.71135 0.73328 0.75163 0.76285 0.81170 0.81566 0.85264 0.87692 0.88117 0.94131 0.95256 0.96520 1.01052 1.05041 1.07029 1.08823 1.12451 1.13193 1.14048 1.15521 1.16255 1.19386 1.24363 1.28818 1.36682 1.40253 1.46497 5.85141 5.87185 5.87426 5.88084 5.88705 5.90264 5.90819 5.92257 5.93499 8.67586 8.77494 8.86656 22.27652 22.46596 22.52972 22.58150 22.58772 22.60903 22.65412 22.68917 31.42825 31.49348 217.55206 217.67338 217.77854 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl N N C C C C C C C C H H H H H H H H H -0.061797 -0.005171 0.011694 0.003720 0.003415 0.139546 0.642482 -0.612343 -0.684893 -0.726516 -0.231476 -0.440870 -0.273431 0.267655 0.286843 0.231156 0.241745 0.221265 0.222524 0.245427 0.228480 0.290543 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 Cl Cl N N C C C C C C C C -0.061797 -0.005171 0.011694 0.003720 0.003415 0.139546 0.642482 -0.057845 0.009274 -0.030084 0.059067 -0.440870 -0.273431 0.00000 1.48141723e+00 -1.29142487e+00 1.57303645e+00 1.61227940e+02 1.83707798e+01 1.23806310e+02 9.40605289e+00 -4.68837906e+00 9.23839475e+01 -10.2449 -4.9693 -0.0022 -0.0016 -0.0010 5.9317 41.4208 52.9815 73.3603 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 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