Gaussian 09 GINC-KIMIK2068 CBGUSER 000287315 EM64L-G09RevD.01 15-Apr-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 243.06939999999992 0 1 AuxInfo=1/0/N:10,12,9,7,13,11,8,14,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:18ClClSO1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;;s3s5s7;s7;s7;s1s9;s10;s2s11s12;s3s4s6;s9;s10;s12;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20008.inp" -scrdir="/scratch/" chk=000287315.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 000287315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 6 6 7 7 7 9 9 10 10 11 12 12 11 13 8 14 14 6 8 14 18 8 9 10 11 15 12 16 13 13 17 1.712 1.7111 1.785 1.8141 1.1926 1.3664 1.313 1.421 1.024 1.4571 1.4052 1.4072 1.396 1.0931 1.3961 1.0927 1.4017 1.398 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 5 5 14 8 8 9 3 3 5 7 7 11 7 7 12 1 1 9 10 10 13 2 2 11 3 3 4 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 8 14 18 18 9 10 10 5 7 7 11 15 15 12 16 16 9 13 13 13 17 17 11 12 12 4 6 6 90.3845 112.868 118.438 116.9023 124.648 119.8797 119.7584 120.3617 113.2907 119.9999 126.7038 119.0065 121.0894 119.9015 120.1851 119.8317 119.9826 119.5405 119.8503 120.6091 119.4637 120.4251 120.1112 119.8962 119.7318 120.372 127.6598 105.0156 127.324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 8 6 6 5 5 18 18 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 16 16 1 1 9 9 10 10 17 17 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 14 14 6 6 8 8 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 7 4 6 14 18 3 7 3 4 3 4 3 5 3 5 11 15 11 15 12 16 12 16 1 13 1 13 13 17 13 17 2 12 2 12 2 11 2 11 -0.4244 -179.6167 -179.7821 0.5089 0.2674 179.0835 0.184 179.3115 -0.5533 179.7364 -179.2699 1.0198 -44.0894 136.836 135.7418 -43.3328 179.3687 -1.2138 -0.4614 178.956 -179.4193 0.8489 0.4111 -179.3207 -179.9076 0.1767 0.6678 -179.2478 -0.0689 179.9965 179.6625 -0.2721 0.1625 -179.753 -179.9222 0.1624 179.8682 -0.2162 -0.197 179.7186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 108 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 18 18 18 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= 5460 NPrTT= 26868 LenC2= 4656 LenP2D= 15151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.89D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.01258 0.01511 0.01795 0.01980 0.02052 0.02061 0.02083 0.02093 0.02107 0.02116 0.02125 0.02313 0.03259 0.04889 0.11587 0.15942 0.16002 0.16010 0.16544 0.22467 0.23291 0.23839 0.23966 0.24646 0.24972 0.25000 0.25053 0.25842 0.25883 0.28254 0.29840 0.34470 0.34504 0.34536 0.34576 0.37931 0.41349 0.41893 0.42046 0.43737 0.45171 0.45826 0.45913 0.49170 0.50709 0.61443 1.03510 RFO step: Lambda=-9.29143930D-07. 1 2 3 0.00112488 0.00000118 0.00000000 0.00000154 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.41628 3.41072 3.46020 3.59228 2.34628 2.62168 2.51279 2.64559 1.92782 2.77371 2.67985 2.69034 2.65987 2.06936 2.65408 2.06610 2.66723 2.67110 2.06675 1.53589 1.93766 2.11789 2.04795 2.11735 2.11332 2.08974 2.08013 2.00860 2.14101 2.13358 2.09788 2.11046 2.07484 2.09994 2.08149 2.10175 2.06721 2.11552 2.10046 2.09776 2.10535 2.08008 2.11873 2.07425 2.09020 2.22469 1.82475 2.23375 0.00098 -3.13949 3.14148 -0.00059 0.00055 -3.14100 -0.00105 3.13942 0.00018 3.14128 -3.14145 -0.00034 0.00001 -3.14037 -3.14150 0.00129 -3.14127 0.00041 0.00025 -3.14126 3.14131 0.00003 -0.00021 -3.14149 3.14132 -0.00007 -0.00036 3.14143 0.00001 -3.14140 3.14128 -0.00013 0.00005 -3.14152 3.14144 -0.00014 -3.14140 0.00017 0.00001 3.14158 0.00014 0.00016 0.00024 -0.00024 0.00055 -0.00014 -0.00001 -0.00001 0.00000 -0.00012 -0.00002 0.00006 -0.00004 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 -0.00008 -0.00006 0.00004 0.00003 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00007 0.00009 -0.00016 -0.00003 -0.00006 0.00000 0.00002 -0.00003 -0.00002 0.00004 0.00007 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00027 0.00008 0.00024 0.00009 0.00007 0.00001 -0.00017 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00008 -0.00002 -0.00001 -0.00007 -0.00001 0.00005 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00005 -0.00006 0.00000 0.00005 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00004 -0.00006 0.00003 0.00003 0.00000 -0.00004 0.00005 -0.00006 0.00001 0.00003 -0.00022 0.00004 0.00058 0.00017 -0.00004 -0.00026 0.00020 -0.00006 -0.00012 -0.00052 0.00011 -0.00029 -0.00111 -0.00084 -0.00112 -0.00084 -0.00001 -0.00013 -0.00001 -0.00013 -0.00002 -0.00004 -0.00003 -0.00004 0.00000 0.00003 0.00012 0.00015 0.00004 -0.00003 0.00006 -0.00002 0.00006 0.00001 0.00003 -0.00002 -0.00006 -0.00002 0.00001 0.00005 0.00004 0.00010 0.00105 -0.00161 0.00052 -0.00034 -0.00001 0.00014 0.00000 -0.00030 0.00004 0.00011 -0.00009 0.00005 -0.00002 -0.00004 0.00004 -0.00005 0.00003 -0.00009 -0.00005 -0.00012 0.00070 -0.00058 0.00022 -0.00010 -0.00012 -0.00025 0.00025 0.00000 0.00014 -0.00001 -0.00012 -0.00005 0.00011 -0.00006 0.00011 -0.00008 -0.00003 0.00013 -0.00001 -0.00012 -0.00007 0.00015 -0.00007 0.00060 0.00050 -0.00110 -0.00048 -0.00237 -0.00017 0.00029 -0.00028 -0.00042 0.00052 0.00240 -0.00008 0.00038 0.00007 0.00053 0.00191 -0.00012 0.00213 0.00010 -0.00013 -0.00028 -0.00035 -0.00050 -0.00003 -0.00036 0.00019 -0.00014 0.00019 0.00026 0.00034 0.00041 0.00006 -0.00035 0.00039 -0.00002 0.00008 0.00007 0.00001 -0.00001 -0.00017 -0.00015 0.00024 0.00026 0.00030 0.00037 0.00113 -0.00137 0.00061 -0.00027 0.00000 -0.00003 0.00000 -0.00031 0.00006 0.00013 -0.00011 0.00004 -0.00002 -0.00005 -0.00004 -0.00007 0.00002 -0.00015 -0.00006 -0.00007 0.00069 -0.00062 0.00023 -0.00012 -0.00011 -0.00023 0.00028 -0.00005 0.00008 -0.00001 -0.00007 -0.00003 0.00009 -0.00006 0.00007 -0.00009 0.00001 0.00007 0.00002 -0.00009 -0.00007 0.00010 -0.00003 0.00056 0.00051 -0.00107 -0.00070 -0.00234 0.00041 0.00046 -0.00032 -0.00068 0.00071 0.00234 -0.00020 -0.00014 0.00018 0.00023 0.00080 -0.00095 0.00102 -0.00074 -0.00014 -0.00041 -0.00036 -0.00063 -0.00005 -0.00039 0.00016 -0.00018 0.00019 0.00029 0.00046 0.00056 0.00010 -0.00039 0.00045 -0.00004 0.00014 0.00008 0.00004 -0.00002 -0.00023 -0.00017 0.00025 0.00031 3.41658 3.41109 3.46133 3.59090 2.34689 2.62141 2.51279 2.64556 1.92782 2.77340 2.67992 2.69047 2.65976 2.06940 2.65406 2.06605 2.66719 2.67103 2.06677 1.53574 1.93760 2.11781 2.04865 2.11673 2.11355 2.08962 2.08002 2.00837 2.14128 2.13353 2.09796 2.11045 2.07477 2.09991 2.08158 2.10170 2.06728 2.11543 2.10047 2.09783 2.10537 2.07998 2.11865 2.07435 2.09018 2.22524 1.82526 2.23268 0.00028 3.14136 -3.14130 -0.00013 0.00024 3.14150 -0.00034 -3.14142 -0.00002 3.14114 -3.14127 -0.00011 0.00081 -3.14133 -3.14049 0.00056 -3.14141 -0.00001 -0.00011 3.14130 3.14125 -0.00037 -0.00005 3.14151 3.14151 0.00022 0.00010 -3.14119 0.00011 3.14139 -3.14146 -0.00017 0.00019 -3.14144 3.14147 -0.00016 3.14155 0.00000 0.00026 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000545 0.000081 0.005012 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.786972e-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 1 2 3 3 4 5 5 6 6 7 7 7 9 9 10 10 11 12 12 11 13 8 14 14 6 8 14 18 8 9 10 11 15 12 16 13 13 17 1.8078 1.8049 1.8311 1.901 1.2416 1.3873 1.3297 1.4 1.0202 1.4678 1.4181 1.4237 1.4075 1.0951 1.4045 1.0933 1.4114 1.4135 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 8 6 5 5 14 8 8 9 3 3 5 7 7 11 7 7 12 1 1 9 10 10 13 2 2 11 3 3 4 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 8 14 18 18 9 10 10 5 7 7 11 15 15 12 16 16 9 13 13 13 17 17 11 12 12 4 6 6 88.0001 111.0196 121.3459 117.339 121.3151 121.0841 119.7334 119.1824 115.0841 122.6706 122.2452 120.1997 120.9205 118.8797 120.3178 119.2606 120.4215 118.4425 121.2101 120.3474 120.1927 120.6277 119.1796 121.3942 118.8459 119.7599 127.4651 104.5502 127.9847 -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 = 0.0|-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 = -0.0002 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 14 14 8 8 8 8 6 6 5 5 18 18 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 16 16 1 1 9 9 10 10 17 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 14 14 6 6 8 8 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 7 4 6 14 18 3 7 3 4 3 4 3 5 3 5 11 15 11 15 12 16 12 16 1 13 1 13 13 17 13 17 2 12 2 12 2 11 2 0.0562 180.1207 -180.0063 -0.0339 0.0318 180.0337 -0.0603 -180.1244 0.0101 179.9823 -179.9919 -0.0197 0.0008 -179.9301 -179.9949 0.0741 -179.9818 0.0233 0.014 180.0191 179.9837 0.0016 -0.0122 180.0058 179.9843 -0.0041 -0.0206 -180.0091 0.0004 180.0108 -180.0178 -0.0073 0.0029 -179.9959 179.991 -0.0078 180.0108 0.0097 0.0005 -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 = 0.0001|-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 = 0.0|-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 0 243.06939999999992 AuxInfo=1/0/N:10,12,9,7,13,11,8,14,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:18ClClSO1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;;s3s5s7;s7;s7;s1s9;s10;s2s11s12;s3s4s6;s9;s10;s12;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.106694 0.000000 5.637778 7.021574 0.000000 8.244361 9.591988 2.712403 0.000000 6.282472 6.827261 2.600696 3.526026 0.000000 7.295940 8.104062 2.577995 2.344505 1.366365 0.000000 3.990541 4.502272 2.812557 5.147890 2.476653 3.641590 0.000000 5.165337 5.959301 1.785047 3.738318 1.312958 2.232740 1.457092 0.000000 2.690053 4.000261 3.235574 5.795928 3.621878 4.641907 1.405181 2.477433 0.000000 4.505371 3.987618 3.984716 6.117403 3.061844 4.348642 1.407196 2.477647 2.440016 0.000000 1.711974 2.698797 4.571389 7.175590 4.818120 5.945620 2.413678 3.749209 1.396016 2.793425 0.000000 4.000879 2.693461 5.134115 7.441686 4.422681 5.727024 2.429960 3.759169 2.819408 1.396061 2.429171 0.000000 2.698999 1.711057 5.367684 7.896017 5.142120 6.400982 2.791229 4.248263 2.430329 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97456 1.00951 1.09211 0.91892 1.79838 1.78872 1.80175 0.22699 0.22791 0.22743 0.87561 0.75157 0.91061 0.81597 0.62766 0.93865 0.74382 1.22403 0.97453 1.00960 1.09193 0.91789 1.78266 1.80406 1.80212 0.22828 0.22662 0.22741 0.67575 0.94715 0.91513 0.49996 0.92834 0.94622 0.74108 1.22728 0.97853 1.00647 1.09405 0.86500 1.79201 1.80018 1.80397 0.21083 0.20979 0.20949 0.62829 0.73163 0.77640 0.31957 0.62715 0.74915 1.13245 0.85921 0.97887 0.81257 1.09882 1.19562 1.11855 0.19639 0.36137 0.36022 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66.3390 -65.1626 14.7890 35.3655 -77.3921 34.3254 42.4643 -17.2383 3.0901 -3.1562 -5919.1642 -893.8730 -216.7442 -155.6423 246.9687 78.4128 6.8040 86.4483 -7.4604 -1021.6187 -935.6160 -194.7160 -9.6360 43.4471 17.3696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.06939999999992 AuxInfo=1/0/N:10,12,9,7,13,11,8,14,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:18ClClSO1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;;s3s5s7;s7;s7;s1s9;s10;s2s11s12;s3s4s6;s9;s10;s12;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.288416 0.000000 5.616973 7.280557 0.000000 8.449259 9.883568 2.833110 0.000000 6.497907 6.891917 2.680548 3.606721 0.000000 7.496845 8.210682 2.628834 2.375100 1.387333 0.000000 4.100897 4.638638 2.899782 5.268880 2.450547 3.639771 0.000000 5.277483 6.106178 1.831058 3.827087 1.329710 2.239687 1.467783 0.000000 2.770059 4.119769 3.205084 5.945267 3.733115 4.745054 1.418117 2.512920 0.000000 4.627994 4.093275 4.208934 6.261964 2.885491 4.261250 1.423668 2.500798 2.450859 0.000000 1.807817 2.811371 4.608949 7.349319 4.899485 6.035425 2.449557 3.799406 1.407543 2.820427 0.000000 4.122167 2.777977 5.352528 7.605074 4.289587 5.662392 2.453178 3.790510 2.824223 1.404479 2.443493 0.000000 2.811540 1.804874 5.520180 8.082843 5.127876 6.424152 2.834006 4.301710 2.445573 2.442799 1.411440 1.413486 0.000000 7.413335 8.675136 1.900951 1.241597 2.430098 1.399985 4.045850 2.592961 4.811309 5.020903 6.202594 6.364294 6.871325 0.000000 2.867671 4.972200 2.749876 5.582827 4.082622 4.829695 2.192291 2.756975 1.095059 3.452298 2.160829 3.919104 3.429146 4.574045 0.000000 5.721208 4.951164 4.533683 6.135661 2.546132 3.910033 2.178033 2.705118 3.438699 1.093332 3.913733 2.173252 3.436353 4.925533 4.355402 0.000000 4.979725 2.886193 6.335075 8.426188 4.952845 6.339906 3.448673 4.674465 3.917819 2.175730 3.429484 1.093679 2.168290 7.186962 5.012605 2.515280 0.000000 8.448177 8.947820 3.626263 2.696475 2.065280 1.020159 4.489106 3.170715 5.682294 4.897784 6.924933 6.297315 7.191702 2.117850 5.829892 4.348223 6.853757 0.000000 1.2570273 0.2113238 0.1809103 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= 164 164 164 164 164 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5460 NPrTT= 26868 LenC2= 4630 LenP2D= 15013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.47D-04 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1808.97242470096 -1808.65883357359 0.313591127370 -1809.15784284545 -0.499009271859 -1809.17579339447 -0.017950549015 -1809.24727446308 -0.071481068613 -1809.25414977349 -0.006875310408 -1809.25509331641 -0.000943542917 -1809.25526152653 -0.000168210125 -1809.25528113055 -0.000019604020 -1809.25528366603 -0.000002535481 -1809.25537105913 -0.000087393101 -1809.25537092748 0.000000131652 -1809.25537093112 -0.000000003640 -1809.25537135045 -0.000000419326 -1809.25537136891 -0.000000018460 -1809.25537137001 -0.000000001100 -1809.25537137008 -0.000000000070 -1809.25537137009 -0.000000000015 -1809.25537137007 0.000000000019 -1809.25537137 19 1.804378470740e+03 -6.496423098393e+03 1.773277766301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 402653184 MDV= 291858902 LenX= 291858902 LenY= 291828877 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. -2.10371887e-01 -9.97159807e-01 2.32928293e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.022293328 0.042478203 0.008222602 -0.048228227 -0.004988273 -0.002566975 -0.011577046 0.029805367 -0.017800242 0.078346225 0.028271738 -0.015175664 -0.013754752 -0.023970502 0.012708829 0.003382934 0.003207412 -0.002541230 0.007357843 -0.004233196 0.003082951 0.002815805 0.000673900 0.001305536 0.002307507 0.002309516 -0.001308708 0.003337605 -0.009651539 0.000357453 0.018360748 -0.021279628 -0.004272234 0.001007749 -0.007898231 -0.000851447 0.026985352 -0.002323421 0.000527578 -0.048458534 -0.037659273 0.022406638 0.000373432 0.000641950 -0.000035279 0.001149836 0.000032489 -0.000293058 -0.001372390 -0.000326528 -0.000349264 0.000259242 0.004910017 -0.003417487 0.078346225 0.019393562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1809.27715975898 -1809.27719479248 -0.000035033509 -1809.27719314533 0.000001647151 -1809.27719544149 -0.000002296161 -1809.27719547871 -0.000000037220 -1809.27719553407 -0.000000055352 -1809.27719553676 -0.000000002689 -1809.27719553693 -0.000000000174 -1809.27719553692 0.000000000012 -1809.27719553694 -0.000000000022 -1809.27719553698 -0.000000000038 -1809.27719554 11 1.803414674763e+03 -6.447676366998e+03 1.749460469263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 402653184 MDV= 291858902 LenX= 291858902 LenY= 291828877 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727555 -100.726091 -88.142835 -18.790802 -14.107647 -14.081820 -10.058890 -10.006496 -9.999615 -9.999272 -9.966353 -9.952661 -9.949262 -9.944273 -9.206461 -9.205003 -7.744070 -7.032584 -7.031212 -7.018509 -7.017704 -7.016926 -7.016281 -5.765497 -5.762395 -5.754981 -1.016847 -0.978029 -0.855064 -0.822887 -0.798311 -0.783634 -0.753611 -0.712774 -0.698229 -0.619777 -0.606532 -0.586226 -0.551280 -0.497261 -0.486013 -0.453769 -0.450352 -0.443231 -0.423363 -0.414977 -0.401210 -0.394722 -0.389308 -0.365547 -0.364293 -0.354685 -0.324505 -0.317022 -0.299339 -0.291931 -0.290204 -0.279864 -0.257344 -0.256256 -0.250015 -0.225597 -0.112851 -0.076423 -0.062688 -0.051348 -0.048867 -0.026312 -0.008470 0.000333 0.048263 0.072182 0.084941 0.104759 0.125675 0.140918 0.161378 0.167863 0.186559 0.194241 0.212607 0.232606 0.236574 0.256032 0.267187 0.284026 0.287076 0.290708 0.305842 0.306427 0.321129 0.332102 0.340009 0.359771 0.361482 0.370734 0.374133 0.378564 0.397253 0.399274 0.415265 0.421402 0.462612 0.472440 0.477762 0.481319 0.485125 0.509421 0.519745 0.556919 0.567119 0.569583 0.574629 0.578738 0.599307 0.622033 0.625187 0.640766 0.651439 0.670159 0.701284 0.702216 0.722078 0.727398 0.740157 0.778123 0.791992 0.814772 0.844053 0.856135 0.888942 0.899705 0.923666 0.961838 0.979820 1.030826 1.060239 1.099929 1.136701 1.156161 1.199617 1.232704 1.307031 1.413900 1.450274 1.600567 5.067887 5.100801 5.198310 5.835905 5.837984 5.872172 5.876802 5.900514 5.937680 7.429414 8.733054 8.889306 22.224044 22.358142 22.461229 22.528879 22.576183 22.645775 22.666732 22.746734 31.352141 31.488496 41.488018 191.693326 217.627989 217.802592 137.016856 137.016847 121.095775 29.117132 22.045437 22.046919 15.957687 15.953421 15.955941 15.955583 15.954273 15.953565 15.954558 15.954399 21.398261 21.398262 18.392436 20.478735 20.478653 20.497720 20.498286 20.497852 20.498227 17.455312 17.459139 17.471297 2.239963 2.421362 1.884970 2.055809 2.748296 2.157807 2.219506 1.954760 2.135802 1.935356 1.760526 1.639970 1.747458 1.624454 1.618800 1.694222 1.797027 1.338191 1.677933 1.691390 2.327684 1.125957 2.091131 1.906195 1.567490 1.576360 1.679852 1.927703 2.277590 2.098689 1.794994 2.545252 2.396237 1.689884 1.916641 1.939500 1.816490 1.501083 2.523045 2.247765 2.386485 1.962475 2.677023 2.972215 1.858460 1.850058 1.922847 1.597471 1.448366 1.434758 1.448701 1.768724 1.476586 1.150465 1.882266 1.715669 1.322886 1.294418 2.074815 1.626277 1.360559 1.577842 1.378809 2.133091 1.873469 1.928560 2.088576 1.555745 1.947221 1.508415 2.343435 2.034819 2.326130 2.212560 2.205139 1.633610 3.090321 3.157847 1.570394 2.065876 2.270405 2.674356 2.728610 2.197904 2.214226 2.052686 2.497137 2.873646 2.972835 2.797130 2.751605 2.718099 3.173552 2.704947 3.195194 2.592356 2.636199 2.657445 2.628700 2.642223 2.742404 2.856544 2.996905 2.769438 2.768962 2.927703 2.854493 3.006071 2.908532 3.165875 2.910718 3.348158 3.249591 3.328364 3.591100 3.294045 2.959001 3.030606 4.010723 5.084780 13.837655 13.883427 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97491 1.00978 1.09409 0.92301 1.79797 1.78678 1.80250 0.22740 0.22848 0.22767 0.86560 0.72122 0.91655 0.84323 0.64531 0.96718 0.74384 1.22400 0.97487 1.00987 1.09424 0.92132 1.78121 1.80374 1.80230 0.22889 0.22692 0.22768 0.65045 0.93981 0.91394 0.54024 0.94274 0.96333 0.74112 1.22722 0.97935 1.00590 1.09719 0.87694 1.79111 1.79549 1.80731 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0.22588 0.48301 0.15208 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S O N N C C C C C C C C H H H H 0.000489 0.010607 0.188949 -0.152952 0.026147 -0.382330 0.582839 -0.355415 -0.335245 -0.372813 -0.070192 -0.194656 -0.110967 -0.010587 0.266545 0.280462 0.264218 0.364903 0.00000 -5.23485450e-02 -1.21267312e+00 -3.46935732e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1331 -3.0823 -0.0882 3.0864 -117.8540 -95.5945 -103.0920 -6.9804 -0.4177 0.0571 -12.3405 9.9190 2.4215 -6.9804 -0.4177 0.0571 67.3978 -79.5447 -5.3799 40.1530 -91.9049 -4.9362 42.9559 -20.5445 -2.2060 -1.2287 -6294.5723 -1031.5293 -113.1585 -216.5590 -54.7619 44.1735 -12.0123 -38.3976 -14.8892 -1074.9807 -976.6902 -209.7893 -7.9060 -11.8303 15.1387 0 -1809.2771955 2.017E-9 1.596E-4 -9.174864,7.3745399,1.8003241,-5.1897479,-0.3105818,0.0424741 C01 [X(C8H4Cl2N2O1S1)] -0.0523485 -1.2126731 -0.0346936 @ -0.000075394 0.000118028 -0.000002506 -0.000159198 -0.000006456 -0.000000949 0.000319550 0.000115903 -0.000014648 0.000545245 0.000096691 -0.000005273 0.000105216 -0.000003733 -0.000094484 -0.000126093 -0.000049161 0.000048711 0.000140217 0.000056249 0.000049133 -0.000182705 -0.000199142 -0.000058806 -0.000048124 -0.000003745 -0.000000684 -0.000031301 -0.000053864 0.000032054 0.000105585 -0.000173352 -0.000003386 -0.000006535 0.000013096 0.000005721 0.000194417 0.000027761 -0.000006821 -0.000820659 0.000010130 0.000037398 0.000012178 0.000007637 0.000017728 -0.000008095 0.000006977 -0.000010284 -0.000004168 0.000000023 -0.000007162 0.000039865 0.000036957 0.000014257 243.06939999999992 AuxInfo=1/0/N:10,12,9,7,13,11,8,14,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:18ClClSO1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;;s3s5s7;s7;s7;s1s9;s10;s2s11s12;s3s4s6;s9;s10;s12;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000287315 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H4Cl2N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.06939999999992 0 1 AuxInfo=1/0/N:10,12,9,7,13,11,8,14,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:18ClClSO1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;;s3s5s7;s7;s7;s1s9;s10;s2s11s12;s3s4s6;s9;s10;s12;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20540.inp" -scrdir="/scratch/" chk=000287315-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 000287315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000842 0.000162 0.004277 0.001513 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.648208e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.5240354447 172 388 172 62 62 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.06939999999992 AuxInfo=1/0/N:10,12,9,7,13,11,8,14,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:18ClClSO1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;;s3s5s7;s7;s7;s1s9;s10;s2s11s12;s3s4s6;s9;s10;s12;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.288417 0.000000 5.616974 7.280557 0.000000 8.449259 9.883568 2.833110 0.000000 6.497907 6.891916 2.680547 3.606721 0.000000 7.496845 8.210682 2.628834 2.375100 1.387333 0.000000 4.100898 4.638638 2.899782 5.268880 2.450546 3.639771 0.000000 5.277483 6.106178 1.831058 3.827086 1.329709 2.239687 1.467783 0.000000 2.770059 4.119769 3.205084 5.945267 3.733115 4.745055 1.418117 2.512921 0.000000 4.627994 4.093275 4.208934 6.261964 2.885491 4.261250 1.423668 2.500798 2.450859 0.000000 1.807817 2.811371 4.608949 7.349320 4.899485 6.035426 2.449558 3.799407 1.407543 2.820427 0.000000 4.122167 2.777977 5.352528 7.605074 4.289587 5.662392 2.453178 3.790511 2.824223 1.404479 2.443493 0.000000 2.811540 1.804874 5.520180 8.082844 5.127876 6.424152 2.834006 4.301711 2.445573 2.442799 1.411440 1.413486 0.000000 7.413335 8.675136 1.900951 1.241598 2.430098 1.399985 4.045849 2.592961 4.811309 5.020903 6.202594 6.364294 6.871324 0.000000 2.867671 4.972200 2.749876 5.582827 4.082622 4.829695 2.192292 2.756976 1.095060 3.452299 2.160830 3.919105 3.429146 4.574045 0.000000 5.721208 4.951164 4.533683 6.135662 2.546132 3.910033 2.178033 2.705118 3.438699 1.093332 3.913733 2.173252 3.436353 4.925533 4.355403 0.000000 4.979725 2.886193 6.335075 8.426188 4.952846 6.339906 3.448674 4.674465 3.917820 2.175730 3.429485 1.093680 2.168290 7.186962 5.012606 2.515280 0.000000 8.448178 8.947819 3.626263 2.696475 2.065280 1.020159 4.489106 3.170714 5.682294 4.897784 6.924934 6.297315 7.191702 2.117849 5.829892 4.348223 6.853757 0.000000 C8H4Cl2N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.06939999999992 AuxInfo=1/0/N:10,12,9,7,13,11,8,14,2,1,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:18ClClSO1N2NC3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;;s3s5s7;s7;s7;s1s9;s10;s2s11s12;s3s4s6;s9;s10;s12;s6;/rC:;;;;;;;;;;;;;;;;;; 1.2570272 0.2113238 0.1809103 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= 5460 NPrTT= 26868 LenC2= 4630 LenP2D= 15013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.47D-04 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1809.00845002440 -1808.53553375523 0.472916269173 -1809.16503775326 -0.629503998038 -1809.18764762310 -0.022609869831 -1809.26831618550 -0.080668562400 -1809.27526156981 -0.006945384319 -1809.27687870410 -0.001617134290 -1809.27698954859 -0.000110844489 -1809.27700480298 -0.000015254386 -1809.27700978880 -0.000004985817 -1809.27719380916 -0.000184020366 -1809.27719198132 0.000001827838 -1809.27719421737 -0.000002236050 -1809.27719416403 0.000000053347 -1809.27719423858 -0.000000074549 -1809.27719424066 -0.000000002083 -1809.27719424085 -0.000000000191 -1809.27719424091 -0.000000000060 -1809.27719424090 0.000000000011 -1809.27719424 19 1.803414676438e+03 -6.447676423706e+03 1.749460517582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383331. IVT= 109678 IEndB= 109678 NGot= 402653184 MDV= 291858626 LenX= 291858626 LenY= 291828601 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113279391. 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.20D-14 1.75D-09 XBig12= 7.57D+02 2.10D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.20D-14 1.75D-09 XBig12= 2.94D+02 3.86D+00. 54 vectors produced by pass 2 Test12= 1.20D-14 1.75D-09 XBig12= 2.43D+00 2.90D-01. 54 vectors produced by pass 3 Test12= 1.20D-14 1.75D-09 XBig12= 6.14D-03 8.81D-03. 53 vectors produced by pass 4 Test12= 1.20D-14 1.75D-09 XBig12= 2.39D-06 1.66D-04. 20 vectors produced by pass 5 Test12= 1.20D-14 1.75D-09 XBig12= 4.85D-10 3.30D-06. 2 vectors produced by pass 6 Test12= 1.20D-14 1.75D-09 XBig12= 9.60D-14 3.39D-08. 1 vectors produced by pass 7 Test12= 1.20D-14 1.75D-09 XBig12= 2.73D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 292 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.226 1.921 139.645 -0.032 -0.009 49.925 519.536 28.418 323.336 -0.135 -0.045 72.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT670.600S 2018-04-15T13:03:47.000+02:00 -100.72756 -100.72609 -88.14284 -18.79080 -14.10765 -14.08182 -10.05889 -10.00650 -9.99961 -9.99927 -9.96635 -9.95266 -9.94926 -9.94427 -9.20646 -9.20500 -7.74407 -7.03258 -7.03121 -7.01851 -7.01770 -7.01692 -7.01628 -5.76550 -5.76240 -5.75498 -1.01685 -0.97803 -0.85506 -0.82289 -0.79831 -0.78363 -0.75361 -0.71277 -0.69823 -0.61978 -0.60653 -0.58623 -0.55128 -0.49726 -0.48601 -0.45377 -0.45035 -0.44323 -0.42336 -0.41498 -0.40121 -0.39472 -0.38931 -0.36555 -0.36429 -0.35469 -0.32450 -0.31702 -0.29934 -0.29193 -0.29020 -0.27986 -0.25734 -0.25626 -0.25001 -0.22560 -0.11285 -0.07642 -0.06269 -0.05135 -0.04887 -0.02631 -0.00847 0.00033 0.04826 0.07218 0.08494 0.10476 0.12568 0.14092 0.16137 0.16786 0.18656 0.19424 0.21261 0.23260 0.23657 0.25603 0.26719 0.28403 0.28708 0.29071 0.30584 0.30643 0.32113 0.33210 0.34001 0.35977 0.36148 0.37073 0.37413 0.37857 0.39725 0.39928 0.41527 0.42140 0.46261 0.47244 0.47776 0.48132 0.48513 0.50942 0.51975 0.55692 0.56712 0.56958 0.57463 0.57873 0.59931 0.62203 0.62519 0.64076 0.65144 0.67016 0.70128 0.70222 0.72207 0.72740 0.74016 0.77813 0.79199 0.81477 0.84405 0.85613 0.88895 0.89970 0.92366 0.96184 0.97982 1.03082 1.06023 1.09992 1.13669 1.15617 1.19962 1.23270 1.30703 1.41390 1.45027 1.60057 5.06789 5.10080 5.19831 5.83590 5.83798 5.87216 5.87680 5.90051 5.93768 7.42942 8.73305 8.88930 22.22404 22.35814 22.46123 22.52888 22.57618 22.64578 22.66673 22.74673 31.35214 31.48850 41.48802 191.69333 217.62799 217.80259 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S O N N C C C C C C C C H H H H 0.000492 0.010614 0.188989 -0.152958 0.026162 -0.382318 0.582891 -0.355469 -0.335244 -0.372836 -0.070198 -0.194647 -0.111000 -0.010591 0.266540 0.280457 0.264216 0.364901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl S O N N C C C C C C C C 0.000492 0.010614 0.188989 -0.152958 0.026162 -0.017417 0.582891 -0.355469 -0.068704 -0.092380 -0.070198 0.069569 -0.111000 -0.010591 0.00000 3.23644836e-02 -1.21381886e+00 1.69583479e-05 2.61226138e+02 1.92100656e+00 1.39645322e+02 -3.21356230e-02 -8.69148306e-03 4.99253637e+01 -7.0714 -2.6543 -0.0032 -0.0026 -0.0024 3.7951 31.2718 53.9643 86.3436 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 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 31.2341 53.9464 86.3409 111.7233 163.7293 181.2914 234.0622 256.0179 258.2462 365.4262 367.9070 407.2326 435.8813 437.4946 487.8375 531.7044 560.4016 579.9748 584.4098 615.5106 646.8834 655.8285 707.5482 721.4938 778.2656 834.8419 883.5136 960.2915 975.4597 1003.7576 1077.1932 1096.5958 1124.6935 1150.4465 1251.9167 1291.5639 1357.9233 1387.2423 1395.9228 1460.6725 1516.8323 1560.1756 1596.8864 1700.6217 3152.1820 3162.5851 3181.6523 3587.0897 12.0518 12.0468 13.2275 9.3170 6.1332 29.7377 16.6466 8.0020 14.6108 11.1784 7.7446 14.7339 3.1400 7.1462 12.0300 7.6933 7.4617 3.8432 9.9435 6.8392 1.3753 7.6253 3.2406 12.2132 9.4252 1.3536 1.5694 6.8193 1.3568 4.9401 5.7682 6.6919 2.4448 1.3368 1.4262 3.9088 4.3237 4.0453 1.4600 2.8298 7.5055 8.5186 6.4190 10.6528 1.0923 1.0887 1.0974 1.0802 0.0069 0.0207 0.0581 0.0685 0.0969 0.5759 0.5373 0.3090 0.5741 0.8795 0.6176 1.4396 0.3515 0.8059 1.6868 1.2815 1.3807 0.7617 2.0009 1.5266 0.3391 1.9324 0.9558 3.7458 3.3635 0.5558 0.7218 3.7051 0.7607 2.9326 3.9435 4.7412 1.8220 1.0425 1.3170 3.8417 4.6973 4.5868 1.6762 3.5573 10.1744 12.2171 9.6442 18.1522 6.3944 6.4158 6.5453 8.1895 0.3901 0.3324 0.5340 0.0525 1.3727 0.0805 0.3695 0.5371 0.3993 0.1362 6.0213 7.4479 6.5544 8.4656 19.7427 3.7661 61.4032 3.3307 1.7283 0.8385 138.6113 10.9155 5.1634 32.1968 5.5506 31.9994 31.2784 88.2321 1.1930 22.0560 16.3870 23.9042 50.5129 0.0173 26.0365 121.7119 15.3526 10.9063 7.5863 63.9839 11.7311 23.2596 10.6144 759.1001 1.0981 0.3136 1.2522 99.8483 17 17 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.23 0.00 0.00 -0.18 0.00 0.00 -0.35 0.00 0.00 -0.14 0.00 0.00 0.40 0.00 0.00 0.33 0.00 0.00 0.05 0.00 0.00 0.09 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.13 0.00 0.00 -0.24 0.00 0.00 0.55 0.00 0.00 0.03 0.00 0.00 0.29 0.00 0.00 -0.19 0.00 0.00 0.44 0.00 0.00 -0.03 0.00 0.00 0.16 0.00 0.00 -0.28 0.00 0.00 -0.21 0.00 0.00 -0.22 0.00 0.00 -0.30 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 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