Gaussian 09 GINC-KIMIK2023 CBGUSER 000140504 EM64L-G09RevD.01 13-Jul-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 177.61029999999994 0 1 AuxInfo=1/0/N:7,10,9,8,11,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.2,11.1/rA:17ClS1N2C3C3C3CC3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s3;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8539.inp" -scrdir="/scratch/" chk=000140504.chk nprocshared=4 mem=7GB #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 000140504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 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 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 6 7 7 7 8 8 9 9 10 6 11 5 11 5 6 7 8 9 12 13 14 10 15 10 16 17 1.7266 1.5942 1.4008 1.1794 1.395 1.395 1.4975 1.3948 1.3949 1.0952 1.095 1.0942 1.3949 1.0871 1.3948 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 3 3 4 1 1 4 4 4 4 12 12 13 5 5 10 6 6 10 8 8 9 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 6 7 7 4 8 8 4 9 9 12 13 14 13 14 14 10 15 15 10 16 16 9 17 17 113.1726 119.9881 119.3661 120.6458 120.9357 119.0611 120.0032 121.4416 118.5594 119.999 111.2571 110.0554 113.3428 109.0373 104.8082 108.1267 120.0058 120.7133 119.2808 120.0101 120.9165 119.0734 119.9939 119.998 120.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 2 2 11 11 3 3 13 13 -1 -2 180.5348 estimate D2E/DX2|estimate D2E/DX2 178.9659 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 11 11 6 6 7 7 5 5 7 7 5 5 5 6 6 6 3 3 4 4 1 1 4 4 5 5 15 15 6 6 16 16 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 8 3 8 3 8 1 9 1 9 12 13 14 12 13 14 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 17 90.0146 -89.9988 179.9943 0.0078 0.0487 -179.9378 179.9354 -0.0098 -0.1197 179.935 136.8745 -102.1541 19.0625 -43.0706 77.9007 -160.8827 -179.9917 -0.1423 -0.0049 179.8445 -179.9377 0.0483 0.0091 179.9952 0.0042 179.97 -179.8474 0.1184 -0.0063 -179.9721 -179.9926 0.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3449 LenP2D= 11817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.45D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00794 0.01582 0.01589 0.02100 0.02152 0.02156 0.02157 0.02157 0.02158 0.02158 0.02163 0.03426 0.07124 0.07291 0.07572 0.11491 0.13890 0.15956 0.16000 0.16001 0.16033 0.16054 0.16129 0.22133 0.24345 0.24901 0.25007 0.25434 0.26798 0.32918 0.34232 0.34260 0.34421 0.35141 0.35220 0.35298 0.42338 0.42868 0.45911 0.46386 0.46506 0.46644 0.52107 0.55471 1.51081 RFO step: Lambda=-5.48410550D-06. 1 2 3 0.00159256 0.00000395 0.00000000 0.00000367 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.46000 3.07788 2.61117 2.28078 2.71164 2.67035 2.85780 2.68705 2.66024 2.08427 2.09087 2.08071 2.65809 2.06692 2.67059 2.06538 2.06762 3.13452 2.02152 2.12142 2.14019 2.09003 2.07305 2.12010 2.07254 2.04639 2.16425 1.93729 1.93476 1.94689 1.86487 1.89496 1.88216 2.09359 2.07787 2.11172 2.06843 2.10075 2.11401 2.09846 2.09436 2.09037 3.14396 3.14624 1.77684 -1.36218 -3.13325 0.00570 -0.00260 3.13635 3.13084 -0.00603 0.00032 -3.13655 2.42699 -1.78651 0.31123 -0.72630 1.34339 -2.84205 3.13754 -0.00405 -0.00144 3.14016 -3.13500 0.00607 0.00193 -3.14018 -0.00297 3.14043 3.13861 -0.00117 0.00277 -3.14062 -3.13829 0.00150 -0.00054 0.00061 -0.00047 0.00085 0.00012 0.00062 0.00004 0.00024 0.00020 0.00002 0.00011 -0.00001 0.00019 -0.00006 -0.00003 0.00008 0.00007 0.00009 -0.00031 0.00032 -0.00001 -0.00023 -0.00014 0.00037 -0.00010 0.00016 -0.00006 -0.00011 0.00005 -0.00019 -0.00005 0.00026 0.00005 -0.00020 -0.00003 0.00023 0.00017 -0.00021 0.00004 0.00003 0.00003 -0.00006 -0.00021 -0.00037 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 -0.00005 -0.00007 0.00006 -0.00004 -0.00006 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00304 0.00027 -0.00058 0.00038 -0.00021 0.00069 0.00034 0.00009 0.00060 0.00016 0.00012 0.00016 0.00030 0.00002 0.00000 0.00019 0.00010 -0.00056 0.00024 0.00019 -0.00044 -0.00044 -0.00020 0.00064 0.00042 0.00063 -0.00105 0.00008 0.00010 -0.00046 -0.00008 0.00034 0.00004 -0.00060 0.00042 0.00018 0.00070 -0.00041 -0.00029 0.00006 -0.00003 -0.00003 0.00299 -0.00142 0.00030 -0.00065 -0.00021 0.00076 -0.00077 0.00020 -0.00054 -0.00053 0.00002 0.00004 -0.00025 -0.00023 -0.00043 -0.00084 -0.00083 -0.00102 0.00043 0.00030 -0.00053 -0.00065 0.00007 0.00013 0.00006 0.00012 0.00002 0.00018 0.00015 0.00031 0.00021 0.00005 0.00015 -0.00002 -0.00060 0.00093 -0.00020 0.00039 0.00034 0.00097 -0.00014 0.00048 0.00000 -0.00010 0.00020 -0.00017 0.00015 -0.00024 -0.00027 0.00012 0.00011 -0.00142 -0.00096 0.00104 -0.00007 -0.00057 -0.00032 0.00089 -0.00052 0.00040 0.00012 -0.00080 -0.00006 -0.00044 -0.00066 0.00180 0.00022 -0.00048 -0.00067 0.00115 0.00044 -0.00098 0.00054 -0.00001 0.00035 -0.00034 -0.00426 -0.00443 -0.00037 -0.00002 0.00045 0.00009 0.00165 0.00128 0.00025 -0.00021 -0.00096 -0.00143 -0.00173 -0.00311 -0.00317 -0.00046 -0.00184 -0.00189 -0.00060 -0.00022 -0.00023 0.00015 0.00001 -0.00026 0.00047 0.00020 0.00048 0.00013 0.00010 -0.00026 -0.00059 -0.00024 -0.00032 0.00004 -0.00365 0.00120 -0.00078 0.00077 0.00013 0.00167 0.00020 0.00057 0.00060 0.00006 0.00032 -0.00001 0.00045 -0.00022 -0.00026 0.00031 0.00021 -0.00198 -0.00072 0.00123 -0.00051 -0.00101 -0.00052 0.00153 -0.00010 0.00104 -0.00093 -0.00072 0.00004 -0.00091 -0.00074 0.00214 0.00027 -0.00108 -0.00025 0.00133 0.00114 -0.00138 0.00024 0.00005 0.00032 -0.00037 -0.00127 -0.00585 -0.00008 -0.00066 0.00025 0.00085 0.00088 0.00148 -0.00029 -0.00074 -0.00094 -0.00139 -0.00198 -0.00335 -0.00359 -0.00131 -0.00267 -0.00292 -0.00017 0.00008 -0.00076 -0.00051 0.00008 -0.00012 0.00053 0.00032 0.00050 0.00031 0.00025 0.00006 -0.00038 -0.00019 -0.00017 0.00002 3.45635 3.07908 2.61039 2.28155 2.71177 2.67202 2.85799 2.68762 2.66084 2.08433 2.09119 2.08069 2.65854 2.06669 2.67033 2.06569 2.06783 3.13254 2.02081 2.12265 2.13968 2.08902 2.07253 2.12163 2.07244 2.04742 2.16332 1.93657 1.93479 1.94598 1.86413 1.89710 1.88243 2.09251 2.07763 2.11305 2.06957 2.09937 2.11425 2.09851 2.09468 2.08999 3.14269 3.14039 1.77677 -1.36284 -3.13300 0.00655 -0.00172 3.13783 3.13055 -0.00677 -0.00062 -3.13794 2.42500 -1.78985 0.30764 -0.72761 1.34072 -2.84497 3.13737 -0.00396 -0.00220 3.13965 -3.13492 0.00594 0.00246 -3.13986 -0.00247 3.14074 3.13886 -0.00112 0.00239 -3.14081 -3.13846 0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000846 0.000203 0.004614 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.919444e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 4 4 5 6 7 7 7 8 8 9 9 10 6 11 5 11 5 6 7 8 9 12 13 14 10 15 10 16 17 1.831 1.6287 1.3818 1.2069 1.4349 1.4131 1.5123 1.4219 1.4077 1.1029 1.1064 1.1011 1.4066 1.0938 1.4132 1.093 1.0941 -DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 5 5 6 3 3 4 1 1 4 4 4 4 12 12 13 5 5 10 6 6 10 8 8 9 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 6 7 7 4 8 8 4 9 9 12 13 14 13 14 14 10 15 15 10 16 16 9 17 17 179.5949 115.8248 121.5482 122.6239 119.7498 118.7772 121.4728 118.7479 117.2493 124.0023 110.9986 110.8535 111.5486 106.8494 108.5729 107.8399 119.954 119.0533 120.9927 118.512 120.3642 121.1238 120.233 119.9977 119.7691 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A26 2 11 3 13 -1 180.1356 -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 11 11 6 6 7 7 5 5 7 7 5 5 5 6 6 6 3 3 4 4 1 1 4 4 5 5 15 15 6 6 16 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 8 3 8 3 8 1 9 1 9 12 13 14 12 13 14 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 101.8056 -78.0473 -179.5221 0.3267 -0.1491 179.6997 179.3837 -0.3457 0.0182 -179.7113 139.0561 -102.3593 17.8324 -41.6141 76.9705 -162.8377 179.7677 -0.2319 -0.0825 179.9179 -179.6223 0.3475 0.1109 -179.9193 -0.1704 179.9332 179.8292 -0.0673 0.1589 -179.9444 -179.8107 -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 = 0.0001|-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|-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 0 177.61029999999994 AuxInfo=1/0/N:7,10,9,8,11,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.2,11.1/rA:17ClS1N2C3C3C3CC3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s3;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.651643 0.000000 5.159180 2.773436 0.000000 2.727659 4.284228 2.432534 0.000000 4.018363 3.576710 1.400755 1.395005 0.000000 1.726618 5.411076 3.703544 1.395013 2.416081 0.000000 3.064543 4.348593 2.851313 1.497452 2.497438 2.513572 0.000000 4.516028 4.261051 2.409532 2.416123 1.394849 2.789751 3.782325 0.000000 2.688808 5.885742 4.190310 2.416105 2.789682 1.394879 3.792995 2.415842 0.000000 3.992030 5.392725 3.688451 2.789974 2.416036 2.416050 4.287365 1.394867 1.394793 0.000000 5.667916 1.594157 1.179413 3.045444 2.157154 4.285869 3.286639 3.020907 4.779109 4.268446 0.000000 2.764442 5.428400 3.759871 2.152001 3.313704 2.735267 1.095229 4.492033 4.084080 4.798825 4.329046 0.000000 3.234252 4.144831 3.390811 2.136797 3.098555 2.942464 1.094970 4.327430 4.217094 4.776895 3.462806 1.783489 0.000000 4.120656 4.014731 2.449133 2.176698 2.649006 3.421800 1.094176 4.033001 4.577783 4.820302 2.901472 1.734738 1.772478 0.000000 5.602920 4.259225 2.646401 3.406051 2.162484 3.876796 4.658450 1.087108 3.396133 2.147264 3.133768 5.422572 5.190716 4.726994 0.000000 2.839535 6.882349 5.277190 3.407355 3.876661 2.164623 4.675840 3.394687 1.087081 2.144942 5.842811 4.819444 5.028755 5.539372 4.282995 0.000000 4.842922 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74381 1.22404 0.97446 1.00962 1.08940 0.92050 1.79332 1.79385 1.80170 0.22757 0.22745 0.22754 0.80940 0.81657 0.90871 0.73636 0.74430 0.94568 0.74107 1.22730 0.97821 1.00741 1.10135 0.81098 1.79631 1.80525 1.79419 0.21185 0.20984 0.21231 0.66399 0.78553 0.63598 0.53473 0.82027 0.46691 1.15944 0.83060 0.87026 0.67896 0.96099 1.02297 1.06110 -0.12320 0.24835 0.17279 1.17430 0.81386 0.75381 0.34794 0.89654 0.91676 0.80816 -0.20589 -0.04363 0.15534 1.17429 0.81388 0.76096 0.37678 0.82019 0.96194 0.83317 -0.14517 -0.05033 0.19596 1.17433 0.81385 0.74454 0.67144 0.87576 0.88010 0.85519 0.01810 0.03982 0.24063 1.17412 0.81431 0.72152 0.71907 0.94875 0.87700 0.93642 0.23887 0.14892 0.23474 1.17432 0.81405 0.75230 0.52129 0.92653 0.91970 0.79716 0.13715 0.11085 0.23101 1.17434 0.81406 0.75270 0.50792 0.93898 0.90352 0.79378 0.17209 -0.03278 0.21948 1.17437 0.81415 0.75617 0.50713 0.90440 0.94538 0.77738 -0.02058 0.13109 0.21704 1.17458 0.81375 0.80717 0.61308 0.86780 0.82313 0.87245 0.11918 0.20148 0.21646 0.51003 0.24161 0.51010 0.23401 0.51255 0.23833 0.51631 0.22626 0.51572 0.22718 0.51833 0.23912 -0.6449 -0.9759 -0.0279 1.1701 -81.7098 -71.1975 -80.5522 2.6423 -1.2654 -1.4844 -3.8900 6.6224 -2.7324 2.6423 -1.2654 -1.4844 -27.8264 -56.1453 -32.2668 -7.8140 -25.6557 -10.7374 -4.5649 -10.3899 -12.8369 3.8795 -2399.5752 -759.2344 -274.8679 81.9925 -77.6571 62.6595 -21.6958 -50.0086 -15.2379 -521.8338 -443.2368 -184.3698 -12.6024 -28.9857 19.6163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.61029999999994 AuxInfo=1/0/N:7,10,9,8,11,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.2,11.1/rA:17ClS1N2C3C3C3CC3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s3;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.809009 0.000000 5.235961 2.835676 0.000000 2.799639 5.086788 2.436409 0.000000 4.112319 4.217411 1.381774 1.434937 0.000000 1.830953 6.444156 3.687195 1.413091 2.412983 0.000000 3.126638 4.932822 2.913206 1.512280 2.572318 2.566713 0.000000 4.623960 5.055488 2.413066 2.492280 1.421928 2.793526 3.881996 0.000000 2.773880 7.044892 4.209665 2.490673 2.828179 1.407740 3.879583 2.444897 0.000000 4.094458 6.433865 3.699335 2.873427 2.449022 2.424500 4.385694 1.406601 1.413215 0.000000 6.302649 1.628744 1.206938 3.528628 2.588696 4.849007 3.640519 3.501834 5.416405 4.849679 0.000000 2.790871 5.781607 3.840696 2.167694 3.394765 2.787416 1.102946 4.594254 4.159469 4.892788 4.551510 0.000000 3.285929 5.282264 3.472027 2.168523 3.188260 3.008117 1.106442 4.441229 4.311947 4.887171 4.101677 1.774304 0.000000 4.194277 4.018349 2.498669 2.173129 2.697264 3.459598 1.101062 4.109257 4.651890 4.899015 2.912070 1.789536 1.784097 0.000000 5.717679 4.830650 2.630668 3.471957 2.174566 3.887116 4.745868 1.093765 3.442300 2.181576 3.457094 5.519553 5.293717 4.786030 0.000000 2.881106 8.137808 5.302554 3.469314 3.920979 2.175263 4.741919 3.441382 1.092950 2.188255 6.509317 4.866229 5.099254 5.601166 4.356356 0.000000 4.948652 7.188367 4.581523 3.967561 3.441703 3.419146 5.479829 2.171307 2.174801 1.094137 5.665199 5.966577 5.960863 5.973803 2.516863 2.521434 0.000000 1.7732834 0.3832597 0.3157786 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 18392 LenC2= 3392 LenP2D= 11573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.26D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1220.42093799421 -1220.37233553468 0.048602459538 -1220.50490814056 -0.132572605880 -1220.22834964337 0.276558497184 -1220.60659325651 -0.378243613141 -1220.62655492027 -0.019961663756 -1220.62823107466 -0.001676154390 -1220.62828513160 -0.000054056944 -1220.62829506166 -0.000009930061 -1220.62829755337 -0.000002491701 -1220.62837415099 -0.000076597624 -1220.62837419104 -0.000000040046 -1220.62837413928 0.000000051758 -1220.62837426475 -0.000000125477 -1220.62837430197 -0.000000037217 -1220.62837430324 -0.000000001265 -1220.62837430330 -0.000000000068 -1220.62837430332 -0.000000000011 -1220.62837430 18 1.217434821059e+03 -4.290358283831e+03 1.148031359684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53709628e-01 -3.83964293e-01 -1.09618452e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.027792950 0.030906228 0.006636616 0.012434490 0.002838787 0.012031529 -0.051391965 -0.010453789 -0.071799171 0.006253797 0.027665648 -0.007346683 -0.045452356 -0.022970862 -0.013267411 0.016708350 -0.032027927 -0.002733348 0.000251795 0.008034711 -0.006538669 0.005526897 -0.015158188 -0.001031876 -0.013903933 -0.007022955 0.004909633 -0.000360800 -0.005308738 0.001038367 0.099342321 0.022440124 0.071381025 -0.006590270 0.004067817 0.002126706 0.000392169 0.006696012 0.004648262 0.006611368 -0.003374316 -0.000332842 0.005062309 -0.002214506 -0.002148185 -0.005448793 0.001049799 0.001503298 -0.001642430 -0.005167843 0.000922750 0.099342321 0.024790303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1220.67397138334 -1220.67403549722 -0.000064113878 -1220.67403000278 0.000005494445 -1220.67403889256 -0.000008889783 -1220.67403894858 -0.000000056015 -1220.67403905273 -0.000000104151 -1220.67403907295 -0.000000020227 -1220.67403907344 -0.000000000488 -1220.67403907351 -0.000000000069 -1220.67403907351 -0.000000000005 -1220.67403907 10 1.216519158007e+03 -4.224284412111e+03 1.115551258704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 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 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 -100.714922 -88.089592 -14.060286 -10.011254 -9.992978 -9.983045 -9.953552 -9.935683 -9.935169 -9.934688 -9.909406 -9.193914 -7.691162 -7.019612 -7.006073 -7.005559 -5.715058 -5.704659 -5.704263 -0.911394 -0.828549 -0.782395 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22.519761 22.547191 22.607943 22.620466 22.660111 22.754287 31.468933 191.669350 217.721041 137.016869 121.095990 22.041848 15.954062 15.956718 15.955576 15.955009 15.954801 15.955370 15.954974 15.955673 21.398148 18.391803 20.479238 20.497410 20.497570 17.449335 17.467596 17.468058 2.137342 1.846787 2.325102 1.841394 1.998350 2.156206 1.661727 1.648004 1.596139 1.675889 1.272970 1.280868 1.124148 1.782257 2.136371 1.532714 1.169166 1.462596 1.270957 1.164011 1.359168 1.599986 1.713628 2.388836 1.458582 1.609114 1.899125 1.702093 1.613452 1.511121 2.237687 2.497773 1.927115 2.615863 1.836705 1.336745 1.240929 1.261250 1.094680 1.079178 1.115579 1.439731 1.548692 1.294901 1.209539 1.323912 1.088976 1.632108 1.309496 1.245284 1.315533 1.584759 1.175720 1.983704 1.895288 1.803847 1.764582 1.804720 1.471579 1.977390 2.198150 2.085645 1.865936 1.669066 1.696164 2.290762 2.092559 1.975751 2.106873 2.495258 2.556791 2.532003 2.367507 2.543125 2.722343 3.140460 2.561615 2.856813 2.888646 2.566873 2.566532 2.805423 2.537678 4.159893 2.993236 3.038854 3.081572 3.106815 2.867555 3.206702 2.643401 2.743868 2.857550 2.824725 3.140837 2.789367 3.040083 2.772220 3.753623 3.011765 13.847235 13.847153 13.933917 16.518367 16.579230 16.512394 29.747789 34.869170 57.410689 57.401678 57.406573 57.409763 57.398695 57.393844 57.391810 57.383212 80.068688 495.216957 561.946059 1.216519158007D+03 PT734S 2017-07-13T14:45:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S N C C C C C C C C H H H H H H 0.005702 0.196512 0.117749 0.382798 0.258319 -0.313764 -0.813707 -0.384369 -0.244084 -0.206528 -0.509090 0.248359 0.255896 0.249121 0.257430 0.257104 0.242552 0.00000 -9.98304 -9.95355 -9.93568 -9.93517 -9.93469 -9.90941 -9.19391 -7.69116 -7.01961 -7.00607 -7.00556 -5.71506 -5.70466 -5.70426 -0.91139 -0.82855 -0.78239 -0.74274 -0.72035 -0.69714 -0.65070 -0.61849 -0.55923 -0.51969 -0.46474 -0.46058 -0.41507 -0.41024 -0.39694 -0.39437 -0.38377 -0.37332 -0.36920 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0.55290 -0.64189 -0.36338 -0.33714 0.29182 -0.13867 -0.06576 0.19039 0.64482 -1.04457 -0.14140 -0.14121 -0.05105 -0.00481 -0.07193 0.27643 0.51659 -0.00090 0.69656 0.87736 -0.49696 -0.87778 2.51073 0.05608 -0.68562 -1.01277 0.51198 0.39877 -0.14454 -0.19623 0.46972 -0.46914 0.63427 -0.91239 -0.01593 1.80329 1.69605 -1.43231 -1.99879 -0.34989 -0.25938 0.03266 -0.70055 -0.01452 -0.22893 -0.28112 0.93233 0.90372 0.16417 -0.86476 0.14412 -0.76126 -0.60037 0.05038 -0.79950 0.17709 -1.15717 -1.72501 0.25374 2.94679 1.10743 0.38909 -0.67301 1.19467 2.84051 -0.00066 -0.02032 0.02008 0.00830 0.06780 -0.02600 -0.17882 -0.10613 -0.05102 -0.02112 -0.11702 -0.01695 -0.00935 0.01577 0.08151 -0.02493 -0.03017 -0.03536 -0.02483 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22402 0.97472 1.01010 1.08910 0.92943 1.79209 1.79309 1.80227 0.22810 0.22797 0.22788 0.78817 0.80100 0.91146 0.75539 0.77563 0.97828 0.74108 1.22730 0.97831 1.00752 1.09993 0.81355 1.78860 1.80323 1.80319 0.21354 0.21043 0.21050 0.56248 0.75535 0.75349 0.28582 0.79505 0.80711 1.15904 0.83121 0.83690 0.51532 1.01494 1.07225 1.04520 -0.41914 0.30446 0.32913 1.17438 0.81391 0.75740 0.38393 0.89214 0.90879 0.78012 -0.19962 -0.05477 0.19749 1.17432 0.81409 0.76040 0.31366 0.79896 0.94719 0.85020 -0.07800 -0.13303 0.20924 1.17449 0.81385 0.74492 0.70375 0.84635 0.85094 0.83657 -0.03015 0.01894 0.25728 1.17416 0.81433 0.72191 0.72218 0.94537 0.86127 0.93456 0.23244 0.13981 0.23114 1.17437 0.81407 0.75509 0.53790 0.93709 0.90733 0.77331 0.12719 0.11994 0.23865 1.17438 0.81410 0.75439 0.52675 0.95291 0.89227 0.77155 0.16138 -0.02080 0.22601 1.17440 0.81417 0.75641 0.52277 0.91020 0.93978 0.75913 -0.04652 0.12098 0.24035 1.17451 0.81431 0.79628 0.77977 0.98466 0.77791 0.79115 0.23057 0.21835 0.21556 0.50533 0.24236 0.50425 0.23981 0.50942 0.25022 0.51215 0.22708 0.51077 0.22640 0.51393 0.24238 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S N C C C C C C C C H H H H H H -0.052525 0.143519 0.310688 0.346231 0.342966 -0.216966 -0.777182 -0.384957 -0.252918 -0.191677 -0.783084 0.252315 0.255937 0.240360 0.260770 0.262826 0.243698 0.00000 -7.54203799e-01 -5.84953763e-01 8.52564768e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9170 -1.4868 0.2167 2.4357 -90.3343 -70.4396 -80.2844 2.7079 0.1577 -0.7604 -9.9815 9.9131 0.0684 2.7079 0.1577 -0.7604 -93.5591 -61.3992 19.6271 -18.5989 -36.7093 10.2505 -11.9203 -11.8529 8.0456 1.3459 -3454.8131 -790.8465 -107.0034 43.6559 52.9430 21.9832 26.4041 50.9022 35.5917 -680.0860 -581.8784 -165.5323 7.3450 15.3850 0.0420 0 -1220.6740391 9.213E-9 3.613E-4 -7.4210177,7.3701773,0.0508404,2.0132877,0.1172726,-0.5653139 C01 [X(C8H6Cl1N1S1)] -0.7542038 -0.5849538 0.0852565 @ 0.000431474 -0.000330520 0.000017883 0.000572405 0.000241599 -0.000153252 -0.001387295 0.000171009 -0.000011231 0.000929809 0.000617044 -0.000127854 0.000066565 -0.000152092 0.000001278 -0.001145480 0.000289657 0.000075049 0.000084420 0.000189681 -0.000316321 0.000352863 -0.000550376 -0.000025823 0.000294741 -0.000376117 -0.000021484 -0.000184268 0.000178052 0.000018350 0.000320647 -0.000332314 0.000247503 -0.000183823 -0.000038405 0.000110671 -0.000086011 0.000092861 0.000068994 0.000049006 -0.000169261 0.000138539 0.000049169 0.000133197 -0.000022237 -0.000106972 0.000094944 -0.000011925 -0.000057248 -0.000058959 0.000011858 177.61029999999994 AuxInfo=1/0/N:7,10,9,8,11,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.2,11.1/rA:17ClS1N2C3C3C3CC3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s3;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000140504 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H6ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.61029999999994 0 1 AuxInfo=1/0/N:7,10,9,8,11,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.2,11.1/rA:17ClS1N2C3C3C3CC3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s3;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29924.inp" -scrdir="/scratch/" chk=000140504-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 000140504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 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 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001395 0.000364 0.163199 0.040106 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.795020e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.5399635982 138 312 138 47 47 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.61029999999994 AuxInfo=1/0/N:7,10,9,8,11,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.2,11.1/rA:17ClS1N2C3C3C3CC3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s3;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.809009 0.000000 5.235960 2.835676 0.000000 2.799640 5.086788 2.436408 0.000000 4.112318 4.217411 1.381774 1.434937 0.000000 1.830953 6.444156 3.687195 1.413091 2.412982 0.000000 3.126638 4.932822 2.913206 1.512280 2.572317 2.566712 0.000000 4.623959 5.055488 2.413066 2.492280 1.421928 2.793525 3.881996 0.000000 2.773880 7.044893 4.209665 2.490674 2.828179 1.407740 3.879583 2.444897 0.000000 4.094458 6.433865 3.699335 2.873427 2.449021 2.424500 4.385694 1.406601 1.413215 0.000000 6.302649 1.628744 1.206939 3.528628 2.588697 4.849007 3.640519 3.501834 5.416406 4.849679 0.000000 2.790871 5.781607 3.840696 2.167694 3.394765 2.787416 1.102946 4.594254 4.159470 4.892788 4.551510 0.000000 3.285929 5.282264 3.472027 2.168523 3.188260 3.008117 1.106442 4.441229 4.311947 4.887171 4.101678 1.774304 0.000000 4.194277 4.018349 2.498668 2.173128 2.697263 3.459598 1.101062 4.109257 4.651890 4.899014 2.912070 1.789536 1.784097 0.000000 5.717678 4.830650 2.630669 3.471957 2.174566 3.887115 4.745867 1.093764 3.442300 2.181575 3.457094 5.519553 5.293717 4.786029 0.000000 2.881105 8.137808 5.302554 3.469314 3.920979 2.175263 4.741918 3.441382 1.092950 2.188255 6.509317 4.866229 5.099253 5.601165 4.356356 0.000000 4.948652 7.188367 4.581522 3.967560 3.441702 3.419146 5.479828 2.171306 2.174800 1.094137 5.665199 5.966577 5.960862 5.973801 2.516862 2.521434 0.000000 C8H6ClNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.61029999999994 AuxInfo=1/0/N:7,10,9,8,11,4,6,5,1,3,2/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,10.2,11.1/rA:17ClS1N2C3C3C3CC3C3C3C2HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s3;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;; 1.7732836 0.3832597 0.3157786 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= 3741 NPrTT= 18392 LenC2= 3392 LenP2D= 11573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.26D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 133 133 133 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1220.50729186987 -1220.49780116454 0.009490705322 -1220.58845817327 -0.090657008724 -1220.31496274369 0.273495429580 -1220.65129055027 -0.336327806583 -1220.67221320705 -0.020922656783 -1220.67378670088 -0.001573493822 -1220.67404430233 -0.000257601459 -1220.67404480597 -0.000000503635 -1220.67405147187 -0.000006665897 -1220.67406700775 -0.000015535887 -1220.67406678861 0.000000219140 -1220.67406683469 -0.000000046076 -1220.67406715388 -0.000000319190 -1220.67406718641 -0.000000032527 -1220.67406718677 -0.000000000358 -1220.67406718688 -0.000000000111 -1220.67406718687 0.000000000011 -1220.67406719 18 1.216519040475e+03 -4.224284217046e+03 1.115551145786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 939524096 MDV= 893448065 LenX= 893448065 LenY= 893428580 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346478. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.92D-15 1.85D-09 XBig12= 7.14D+02 2.11D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.92D-15 1.85D-09 XBig12= 3.09D+02 4.77D+00. 51 vectors produced by pass 2 Test12= 7.92D-15 1.85D-09 XBig12= 2.04D+00 2.15D-01. 51 vectors produced by pass 3 Test12= 7.92D-15 1.85D-09 XBig12= 3.86D-03 1.58D-02. 45 vectors produced by pass 4 Test12= 7.92D-15 1.85D-09 XBig12= 2.93D-06 2.83D-04. 12 vectors produced by pass 5 Test12= 7.92D-15 1.85D-09 XBig12= 4.23D-10 5.00D-06. 2 vectors produced by pass 6 Test12= 7.92D-15 1.85D-09 XBig12= 4.52D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.859 15.306 117.309 -0.160 -0.396 47.704 496.461 53.368 228.234 -0.887 -1.040 69.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT498.300S 2017-07-13T14:47:49.000+02:00 -100.71491 -88.08960 -14.06028 -10.01125 -9.99299 -9.98305 -9.95356 -9.93569 -9.93518 -9.93470 -9.90941 -9.19391 -7.69117 -7.01960 -7.00606 -7.00555 -5.71506 -5.70466 -5.70427 -0.91139 -0.82855 -0.78240 -0.74274 -0.72035 -0.69714 -0.65070 -0.61850 -0.55924 -0.51970 -0.46474 -0.46059 -0.41507 -0.41025 -0.39694 -0.39437 -0.38377 -0.37332 -0.36920 -0.34694 -0.34338 -0.33458 -0.30569 -0.28014 -0.26762 -0.23707 -0.22961 -0.21406 -0.08633 -0.06242 -0.04213 -0.02468 -0.00265 0.03160 0.08123 0.08957 0.10397 0.11609 0.12249 0.13924 0.14560 0.16515 0.17085 0.18137 0.19528 0.21748 0.22334 0.24595 0.26668 0.26777 0.28185 0.29317 0.30605 0.31054 0.33168 0.33372 0.34789 0.34841 0.35230 0.37342 0.38250 0.39475 0.40168 0.40958 0.41868 0.42675 0.47960 0.50823 0.51151 0.52810 0.56925 0.57344 0.58331 0.59447 0.59898 0.65068 0.65696 0.66386 0.69206 0.69666 0.72464 0.77475 0.80588 0.83307 0.88072 0.89942 0.91577 0.92472 0.97773 1.01413 1.06231 1.09989 1.11862 1.13696 1.14413 1.20581 1.23220 1.27649 1.32911 1.41270 5.09768 5.09942 5.17505 5.86815 5.90120 5.91893 7.42631 8.81753 22.26082 22.38662 22.51975 22.54718 22.60794 22.62046 22.66010 22.75428 31.46894 191.66935 217.72105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S N C C C C C C C C H H H H H H -0.052523 0.143505 0.310680 0.346252 0.342947 -0.216938 -0.777201 -0.384970 -0.252945 -0.191690 -0.783098 0.252322 0.255932 0.240377 0.260787 0.262839 0.243724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S N C C C C C C C C -0.052523 0.143505 0.310680 0.346252 0.342947 -0.216938 -0.028571 -0.124183 0.009894 0.052035 -0.783098 0.00000 7.36080624e-01 6.13413747e-01 1.63316625e-02 2.25858522e+02 1.53055362e+01 1.17309118e+02 -1.60386209e-01 -3.96138699e-01 4.77039520e+01 -65.5473 -6.6257 -2.9113 -0.0015 0.0011 0.0023 5.1683 27.0972 54.3097 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 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 -65.4680 26.6998 54.2811 133.0737 213.4346 235.0240 281.3795 305.1853 340.9310 379.5276 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