Gaussian 09 GINC-KIMIK2024 CBGUSER 000108071 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 261.91899999999987 0 1 AuxInfo=1/0/N:14,10,9,12,13,5,6,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s6;s5;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13383.inp" -scrdir="/scratch/" chk=000108071.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 000108071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 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 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 14 7 8 11 13 6 7 10 8 9 11 12 13 15 14 16 12 17 14 18 1.7468 1.7357 1.7323 1.7214 1.4153 1.4043 1.4044 1.4045 1.4043 1.395 1.3951 1.3952 1.0874 1.3952 1.0864 1.3917 1.0884 1.3917 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 1 1 5 2 2 6 6 6 13 5 5 14 3 3 7 8 8 11 4 4 9 10 10 13 5 5 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 7 10 10 8 9 9 5 11 11 6 12 12 13 15 15 14 16 16 7 12 12 11 17 17 9 14 14 13 18 18 119.2788 119.2753 121.4459 119.2722 119.2747 121.453 120.974 118.3463 120.6796 123.1158 116.2119 120.6723 120.6841 121.353 117.9629 120.678 122.5564 116.7655 122.9314 117.0206 120.0479 120.0492 120.0019 119.9489 120.0589 119.8975 120.0436 120.0443 119.1599 120.7959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 10 10 6 6 7 7 5 5 9 9 5 5 8 8 1 1 5 5 2 2 6 6 6 6 15 15 5 5 16 16 3 3 7 7 4 4 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 8 9 8 9 1 11 1 11 14 16 14 16 2 12 2 12 13 15 13 15 3 12 3 12 11 17 11 17 4 14 4 14 13 18 13 18 8 17 8 17 10 18 10 18 0.0003 180.0 -180.0 -0.0003 -179.9062 -0.0001 0.0941 -179.9999 -0.0045 -179.9968 179.9952 0.0029 179.962 -0.0003 -0.0377 -180.0 0.0049 -179.9912 -179.9954 0.0085 -0.0229 179.9085 -179.9314 0.0 -179.9647 0.0171 0.0001 179.9819 -179.9596 -0.0048 0.0367 179.9914 0.0047 179.9938 179.9974 -0.0135 179.9354 -0.0464 0.0 -179.9818 179.9548 -0.0341 0.0 -179.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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= 5886 NPrTT= 28268 LenC2= 5066 LenP2D= 16320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.45D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01980 0.01997 0.02001 0.02083 0.02089 0.02091 0.02093 0.02094 0.02094 0.02163 0.02166 0.02168 0.02169 0.02180 0.02181 0.13421 0.16000 0.16005 0.16027 0.17674 0.22455 0.23533 0.24579 0.24828 0.25000 0.25000 0.25007 0.25077 0.25343 0.28207 0.30963 0.32213 0.32807 0.35004 0.35113 0.35156 0.35260 0.38695 0.41487 0.42121 0.43667 0.44641 0.45677 0.45712 0.45938 0.46458 0.46657 0.50361 RFO step: Lambda=-5.82677715D-06. 1 2 0.00089786 0.00000068 0.00000050 0.00000030 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 A30 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 3.42460 3.43712 3.41539 3.43300 2.75013 2.71803 2.70968 2.71291 2.70395 2.63543 2.62476 2.62672 2.06528 2.63524 2.06585 2.69396 2.06465 2.69195 2.06660 2.07738 2.06604 2.13976 2.05444 2.08573 2.14301 2.08216 2.09505 2.10598 2.08902 2.05724 2.13693 2.08694 2.08305 2.11320 2.11808 2.07396 2.09114 2.12706 2.04649 2.10964 2.08201 2.11400 2.08718 2.08642 2.06638 2.13039 2.07919 2.10868 2.09531 0.00004 3.14159 -3.14152 0.00003 -3.14153 -0.00010 0.00003 3.14146 -0.00005 3.14156 3.14158 0.00000 3.14154 0.00006 -0.00001 -3.14149 0.00001 -3.14156 3.14156 -0.00001 -0.00002 3.14149 -3.14145 0.00006 -3.14159 -0.00001 -0.00011 3.14148 -3.14157 -0.00004 0.00000 3.14153 0.00002 -3.14158 -3.14159 0.00000 3.14156 -0.00003 0.00004 -3.14154 3.14156 -0.00003 0.00003 -3.14156 -0.00038 0.00031 -0.00035 0.00033 -0.00036 -0.00050 -0.00039 -0.00070 0.00003 0.00012 0.00014 0.00000 -0.00013 0.00015 -0.00003 -0.00003 -0.00015 -0.00057 -0.00011 -0.00003 0.00031 -0.00028 0.00010 -0.00009 -0.00002 -0.00009 0.00002 0.00006 0.00019 -0.00043 0.00024 -0.00027 0.00023 0.00004 -0.00018 0.00020 -0.00002 0.00030 -0.00029 -0.00001 -0.00036 0.00018 0.00018 -0.00011 -0.00022 0.00033 -0.00010 0.00008 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00063 0.00142 0.00080 0.00160 -0.00014 -0.00003 0.00004 -0.00028 0.00003 -0.00070 -0.00037 -0.00057 -0.00020 -0.00014 -0.00008 0.00002 -0.00023 -0.00031 -0.00023 -0.00037 0.00015 0.00021 -0.00027 0.00009 0.00018 -0.00005 -0.00023 0.00028 -0.00060 -0.00032 0.00092 -0.00067 -0.00013 0.00080 -0.00009 -0.00052 0.00061 -0.00003 -0.00038 0.00041 -0.00098 0.00087 0.00012 -0.00024 -0.00077 0.00102 -0.00050 0.00077 -0.00027 0.00002 0.00000 0.00003 0.00002 0.00003 -0.00004 0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00007 0.00002 0.00000 -0.00001 -0.00003 -0.00005 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00146 0.00048 -0.00138 0.00043 -0.00074 -0.00109 -0.00087 -0.00142 0.00017 0.00082 0.00059 0.00039 -0.00025 0.00044 0.00001 0.00014 -0.00029 -0.00096 -0.00015 -0.00006 0.00125 -0.00119 0.00036 -0.00032 -0.00003 -0.00044 0.00032 0.00011 0.00109 -0.00158 0.00049 -0.00086 0.00125 -0.00039 -0.00082 0.00137 -0.00054 0.00118 -0.00113 -0.00005 -0.00085 0.00021 0.00064 -0.00036 -0.00055 0.00091 -0.00017 0.00000 0.00017 -0.00006 0.00000 -0.00012 -0.00005 -0.00018 0.00016 -0.00012 0.00022 0.00008 0.00005 0.00002 -0.00001 0.00011 -0.00010 0.00005 -0.00017 -0.00002 -0.00005 0.00005 0.00001 0.00006 0.00024 -0.00029 -0.00010 -0.00004 -0.00001 0.00017 0.00020 -0.00006 0.00007 -0.00002 0.00010 -0.00003 -0.00001 0.00000 0.00002 0.00011 0.00008 -0.00006 -0.00010 0.00008 0.00006 -0.00004 -0.00006 -0.00083 0.00190 -0.00058 0.00203 -0.00089 -0.00112 -0.00082 -0.00170 0.00020 0.00012 0.00023 -0.00018 -0.00044 0.00030 -0.00007 0.00016 -0.00052 -0.00127 -0.00038 -0.00043 0.00141 -0.00098 0.00009 -0.00024 0.00015 -0.00049 0.00010 0.00039 0.00048 -0.00190 0.00141 -0.00153 0.00112 0.00041 -0.00091 0.00084 0.00007 0.00114 -0.00151 0.00037 -0.00183 0.00108 0.00076 -0.00060 -0.00133 0.00193 -0.00066 0.00077 -0.00010 -0.00004 0.00001 -0.00009 -0.00003 -0.00015 0.00012 -0.00010 0.00017 0.00006 0.00003 0.00002 -0.00001 0.00009 -0.00009 0.00004 -0.00014 -0.00002 -0.00005 0.00003 0.00001 0.00006 0.00020 -0.00022 -0.00008 -0.00004 -0.00002 0.00014 0.00015 -0.00004 0.00005 -0.00001 0.00008 -0.00003 -0.00002 0.00000 0.00001 0.00008 0.00006 -0.00005 -0.00007 0.00006 0.00005 -0.00003 -0.00004 3.42378 3.43902 3.41482 3.43504 2.74924 2.71691 2.70885 2.71121 2.70415 2.63555 2.62498 2.62654 2.06484 2.63554 2.06578 2.69412 2.06414 2.69067 2.06622 2.07696 2.06745 2.13878 2.05453 2.08549 2.14316 2.08167 2.09515 2.10637 2.08950 2.05534 2.13834 2.08541 2.08417 2.11361 2.11717 2.07480 2.09121 2.12821 2.04498 2.11000 2.08017 2.11508 2.08794 2.08581 2.06505 2.13232 2.07852 2.10945 2.09521 -0.00001 -3.14159 3.14158 0.00000 3.14151 0.00002 -0.00007 -3.14156 0.00001 3.14159 -3.14159 -0.00001 -3.14155 -0.00002 0.00003 3.14156 -0.00001 3.14158 3.14159 0.00000 0.00003 -3.14150 3.14152 -0.00002 3.14156 -0.00003 0.00003 -3.14156 3.14158 0.00001 -0.00001 -3.14158 -0.00001 3.14158 -3.14159 0.00001 -3.14155 0.00004 -0.00001 3.14158 -3.14157 0.00002 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000701 0.000185 0.004565 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.584223e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 14 7 8 11 13 6 7 10 8 9 11 12 13 15 14 16 12 17 14 18 1.8122 1.8188 1.8073 1.8167 1.4553 1.4383 1.4339 1.4356 1.4309 1.3946 1.389 1.39 1.0929 1.3945 1.0932 1.4256 1.0926 1.4245 1.0936 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 6 6 7 5 5 8 1 1 5 2 2 6 6 6 13 5 5 14 3 3 7 8 8 11 4 4 9 10 10 13 5 5 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 7 10 10 8 9 9 5 11 11 6 12 12 13 15 15 14 16 16 7 12 12 11 17 17 9 14 14 13 18 18 119.0253 118.3756 122.5991 117.7108 119.5035 122.7857 119.299 120.0375 120.6635 119.692 117.871 122.437 119.5726 119.3499 121.0775 121.3572 118.8293 119.8135 121.8718 117.255 120.8732 119.2902 121.1233 119.5865 119.5429 118.3947 122.0623 119.1288 120.8186 120.0526 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 7 7 10 10 6 6 10 10 6 6 7 7 5 5 9 9 5 5 8 8 1 1 5 5 2 2 6 6 6 6 15 15 5 5 16 16 3 3 7 7 4 4 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 8 9 8 9 1 11 1 11 14 16 14 16 2 12 2 12 13 15 13 15 3 12 3 12 11 17 11 17 4 14 4 14 13 18 13 18 8 17 8 17 10 18 10 0.0023 -180.0001 180.0042 0.0019 180.0038 -0.0058 0.0017 -180.0078 -0.0027 179.9981 -180.0007 0.0001 -180.0028 0.0037 -0.0003 180.0061 0.0006 180.002 179.9981 -0.0004 -0.0013 -180.0061 180.0083 0.0035 180.0002 -0.0004 -0.0061 -180.0067 180.0013 -0.0023 -0.0002 -180.0038 0.001 180.0006 -179.9998 -0.0002 -180.0021 -0.0015 0.0025 180.0031 -180.0021 -0.0016 0.0015 -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 0 261.91899999999987 AuxInfo=1/0/N:14,10,9,12,13,5,6,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s6;s5;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.267021 0.000000 3.167273 5.309059 0.000000 7.006732 5.496135 8.464363 0.000000 2.747393 4.061794 4.050621 4.529979 0.000000 4.054347 2.765674 4.539389 4.015205 1.415324 0.000000 1.746794 4.522160 2.752223 5.934190 1.404284 2.432937 0.000000 4.535148 1.735733 3.980740 5.152588 2.433009 1.404462 2.788828 0.000000 5.178994 3.096086 5.943628 2.704789 2.432873 1.404267 3.711993 2.450043 0.000000 3.050680 5.198373 5.201463 3.997879 1.404397 2.432991 2.449915 3.712234 2.788767 0.000000 2.703967 3.974928 1.732345 6.743935 2.432545 2.808475 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74383 1.22402 0.97475 1.00925 1.09317 0.91690 1.80097 1.78515 1.80220 0.22689 0.22835 0.22746 0.90721 0.70395 0.91546 0.86977 0.57962 0.95119 0.74382 1.22403 0.97462 1.00938 1.09181 0.92075 1.80251 1.78373 1.80234 0.22679 0.22831 0.22744 0.92617 0.68768 0.91730 0.91319 0.54479 0.95333 0.74383 1.22402 0.97464 1.00956 1.09280 0.91832 1.78227 1.80390 1.80227 0.22847 0.22665 0.22750 0.66890 0.94488 0.91581 0.51197 0.92425 0.95432 0.74382 1.22404 0.97443 1.00978 1.08950 0.92237 1.78351 1.80313 1.80223 0.22820 0.22679 0.22753 0.68635 0.93391 0.91503 0.52643 0.93199 0.95726 1.17423 0.81376 0.75716 0.36005 0.92047 0.93171 0.81025 -0.23609 -0.29319 0.19675 1.17424 0.81375 0.75732 0.35917 0.93701 0.91492 0.80980 -0.14026 -0.42985 0.19602 1.17430 0.81380 0.73450 0.71437 0.93874 0.80213 0.86458 0.08914 -0.00182 0.25444 1.17432 0.81381 0.74150 0.70679 0.94950 0.80841 0.84494 0.24228 -0.08080 0.26174 1.17430 0.81395 0.74776 0.54487 0.91425 0.95219 0.77744 0.01315 0.19615 0.22437 1.17433 0.81399 0.75289 0.54381 0.92215 0.95390 0.75835 0.07377 0.15612 0.23692 1.17431 0.81391 0.74308 0.63350 0.80435 0.95299 0.85404 -0.07459 0.01270 0.24596 1.17432 0.81399 0.75097 0.49885 0.92607 0.92815 0.78800 0.05234 0.09287 0.21032 1.17435 0.81395 0.75190 0.61982 0.80920 0.96619 0.82991 -0.06133 0.03672 0.25146 1.17435 0.81403 0.75390 0.51701 0.94221 0.92640 0.76415 0.06334 0.03946 0.22187 0.51137 0.20523 0.51400 0.21543 0.50975 0.20515 0.51508 0.22157 0.4226 -0.3403 0.0001 0.5426 -111.2313 -102.4333 -109.5034 -5.3565 -0.0018 0.0007 -3.5086 5.2894 -1.7807 -5.3565 -0.0018 0.0007 24.8184 -26.8789 -0.0842 20.0787 1.4742 -0.0176 9.6501 -3.6946 -0.0238 0.0061 -4140.3281 -1861.6803 -118.5824 -146.1271 -0.0030 -134.9977 0.0128 0.0277 0.0089 -956.1517 -716.9116 -353.5291 -0.0037 -0.0088 -33.9204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:14,10,9,12,13,5,6,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s6;s5;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.451052 0.000000 3.256240 5.501127 0.000000 7.173712 5.586087 8.681314 0.000000 2.811410 4.160252 4.145591 4.650607 0.000000 4.162662 2.820633 4.662747 4.114842 1.455304 0.000000 1.812221 4.639124 2.805929 6.088686 1.438319 2.493569 0.000000 4.632944 1.818845 4.067284 5.293817 2.474252 1.435610 2.820772 0.000000 5.302609 3.134133 6.093615 2.778951 2.493253 1.430868 3.798978 2.516549 0.000000 3.119987 5.300954 5.324033 4.090933 1.433899 2.481419 2.519345 3.778653 2.841481 0.000000 2.785548 4.093088 1.807349 6.887908 2.461643 2.856601 1.394608 2.428773 4.287328 3.786185 0.000000 4.122902 2.756704 2.767424 6.557378 2.859699 2.475733 2.453077 1.388962 3.791578 4.293196 1.425582 0.000000 5.419207 4.522128 6.887280 1.816666 2.834159 2.437752 4.272085 3.770012 1.389999 2.430610 5.106511 4.913372 0.000000 4.509874 5.458868 6.582434 2.791203 2.466128 2.852605 3.792543 4.287331 2.462429 1.394511 4.927694 5.138898 1.424516 0.000000 6.285310 2.666450 6.696801 2.921859 3.482054 2.185127 4.675323 2.755684 1.092900 3.934377 4.925654 4.140168 2.166765 3.455369 0.000000 2.641066 6.280569 5.412170 4.948888 2.182405 3.470740 2.747713 4.652779 3.934678 1.093199 4.134939 4.930613 3.425370 2.157689 5.027573 0.000000 4.968043 2.883500 2.868847 7.458996 3.952144 3.468128 3.434526 2.166031 4.680500 5.385737 2.182665 1.092568 5.891342 6.207978 4.848477 6.005087 0.000000 5.099377 6.512665 7.490715 2.909963 3.460697 3.946009 4.684858 5.380901 3.443567 2.168692 5.907288 6.209381 2.187583 1.093595 4.346899 2.498316 7.285382 0.000000 0.6178250 0.2721270 0.1889168 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= 170 170 170 170 170 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 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= 28268 LenC2= 5050 LenP2D= 16142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.61D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 169 169 170 170 170 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2222.61464415840 -2222.64988412413 -0.035239965728 -2222.79936169390 -0.149477569767 -2222.79629481308 0.003066880819 -2222.82334371708 -0.027048904002 -2222.83366170088 -0.010317983799 -2222.83376577932 -0.000104078436 -2222.83379047755 -0.000024698234 -2222.83379357987 -0.000003102320 -2222.83388002948 -0.000086449608 -2222.83388024647 -0.000000216988 -2222.83387986497 0.000000381501 -2222.83388036671 -0.000000501740 -2222.83388037671 -0.000000010003 -2222.83388037747 -0.000000000758 -2222.83388037760 -0.000000000136 -2222.83388037758 0.000000000025 -2222.83388037758 -0.000000000005 -2222.83388038 18 2.216824955660e+03 -7.712765002311e+03 2.047541092703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66272742e-01 -1.33867811e-01 4.18996927e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.008058946 -0.029075933 -0.000010042 0.015079151 0.033493649 0.000007451 -0.034725589 -0.006503341 -0.000001627 0.042787977 0.007456767 0.000006380 -0.006433744 -0.013232436 -0.000042568 0.014221572 0.012838060 -0.000031412 -0.018739720 0.015603905 0.000061827 -0.034816960 -0.014204812 0.000007808 0.024271953 0.000768939 -0.000003878 0.023315493 -0.011852250 -0.000013944 0.019789269 -0.010443203 0.000014466 0.012274313 0.020759346 -0.000023151 -0.033097862 0.016149894 0.000030274 -0.009256573 -0.024118084 0.000000869 -0.002046078 0.005348545 0.000001007 -0.006637140 -0.002185698 0.000002792 -0.002167562 0.002102244 -0.000002028 0.004240445 -0.002905593 -0.000004222 0.042787977 0.015204331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2222.85135736382 -2222.85142332290 -0.000065959076 -2222.85141315122 0.000010171675 -2222.85142926217 -0.000016110944 -2222.85142961627 -0.000000354104 -2222.85142969152 -0.000000075253 -2222.85142970263 -0.000000011105 -2222.85142970308 -0.000000000450 -2222.85142970326 -0.000000000184 -2222.85142970330 -0.000000000038 -2222.85142970329 0.000000000007 -2222.85142970 11 2.215771796482e+03 -7.656021538261e+03 2.019759486507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 V V V V -100.730902 -100.729266 -100.728650 -100.720252 -10.001491 -9.999840 -9.998157 -9.990760 -9.966341 -9.966107 -9.954619 -9.945465 -9.943235 -9.943024 -9.209799 -9.208246 -9.207524 -9.199262 -7.035887 -7.034113 -7.033770 -7.025112 -7.021757 -7.021162 -7.020192 -7.019860 -7.019461 -7.018766 -7.011318 -7.010804 -0.864636 -0.832213 -0.821621 -0.801778 -0.782339 -0.752192 -0.720994 -0.700145 -0.669050 -0.610536 -0.582176 -0.558512 -0.504210 -0.492152 -0.479044 -0.439340 -0.428186 -0.424426 -0.416332 -0.407847 -0.402745 -0.382824 -0.365071 -0.357313 -0.346620 -0.342560 -0.322199 -0.303436 -0.302874 -0.293882 -0.285949 -0.280736 -0.279577 -0.266696 -0.247755 -0.221190 -0.108687 -0.081223 -0.067392 -0.042232 -0.039132 -0.028420 0.003227 0.009804 0.097798 0.102813 0.121450 0.126627 0.139444 0.149277 0.160293 0.183214 0.200001 0.214283 0.227449 0.234336 0.250201 0.269574 0.287389 0.297552 0.300313 0.308140 0.317267 0.323189 0.329703 0.344011 0.346774 0.353032 0.362966 0.370337 0.376497 0.379926 0.385457 0.392870 0.401089 0.416968 0.421435 0.428477 0.474445 0.483365 0.486472 0.510690 0.546949 0.551672 0.554261 0.580875 0.611306 0.621020 0.627022 0.631751 0.644017 0.651111 0.656156 0.675504 0.686377 0.706304 0.713649 0.733570 0.763694 0.789317 0.790226 0.800426 0.860236 0.879488 0.905821 0.940064 0.948608 0.964000 0.989572 1.013651 1.050591 1.109214 1.126240 1.134431 1.167001 1.201685 1.212528 1.303222 1.321616 1.402279 5.836711 5.845579 5.856350 5.858587 5.872461 5.873405 5.887011 5.890253 5.892348 5.899580 5.916194 5.960198 8.712386 8.809222 8.861156 8.902347 22.189498 22.417940 22.517694 22.538219 22.564225 22.635068 22.656452 22.687051 22.728551 22.758109 217.604801 217.714083 217.774661 217.817645 137.016821 137.016830 137.016857 137.016865 15.955587 15.954941 15.955054 15.956140 15.953905 15.953462 15.953680 15.954524 15.953079 15.954274 21.398342 21.398204 21.398306 21.398106 20.478900 20.479058 20.478658 20.478944 20.497861 20.497998 20.497745 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.97501 1.00940 1.09522 0.91925 1.80107 1.78373 1.80243 0.22708 0.22877 0.22760 0.90585 0.68160 0.91648 0.88910 0.59391 0.96204 0.74384 1.22401 0.97489 1.00967 1.09251 0.92587 1.80156 1.78329 1.80250 0.22713 0.22879 0.22767 0.91076 0.67612 0.91648 0.91956 0.58731 0.96864 0.74385 1.22400 0.97491 1.00981 1.09476 0.92109 1.78109 1.80364 1.80247 0.22896 0.22690 0.22768 0.64849 0.93867 0.91604 0.53964 0.93961 0.96645 0.74384 1.22401 0.97472 1.01015 1.09042 0.92753 1.78211 1.80294 1.80238 0.22884 0.22714 0.22781 0.66162 0.92752 0.91342 0.56304 0.95247 0.97421 1.17433 0.81383 0.75303 0.43440 0.90085 0.91198 0.79810 -0.22640 -0.29158 0.20906 1.17433 0.81382 0.75375 0.42953 0.92042 0.89350 0.79866 -0.12834 -0.41680 0.20888 1.17441 0.81384 0.73304 0.73647 0.91885 0.78124 0.85344 0.08194 -0.01087 0.25268 1.17446 0.81382 0.74098 0.72685 0.93661 0.77012 0.83511 0.18725 -0.06875 0.25831 1.17433 0.81398 0.74963 0.54953 0.90029 0.95629 0.77384 0.03158 0.18170 0.22290 1.17437 0.81400 0.75411 0.55119 0.91605 0.94514 0.75411 0.08262 0.15323 0.23665 1.17443 0.81395 0.74010 0.67570 0.77404 0.93421 0.84501 -0.06107 -0.02825 0.24651 1.17434 0.81404 0.75203 0.51438 0.92485 0.91682 0.78612 0.05984 0.10148 0.21344 1.17449 0.81396 0.74967 0.65865 0.76676 0.95062 0.81883 -0.04804 -0.01543 0.24967 1.17439 0.81407 0.75488 0.53248 0.93783 0.91544 0.76053 0.06540 0.04226 0.22383 0.50638 0.20418 0.51012 0.21942 0.50575 0.20657 0.51038 0.22501 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl C C C C C C C C C C H H H H 0.013605 -0.020600 0.011943 -0.034181 0.522401 0.552254 -0.335048 -0.374756 -0.354064 -0.381465 -0.114629 -0.257355 -0.119187 -0.221108 0.289441 0.270458 0.287678 0.264610 0.00000 1.01397167e-01 -1.78509325e-01 7.00606297e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2577 -0.4537 0.0002 0.5218 -113.2174 -102.8843 -110.3586 -5.9269 -0.0006 0.0004 -4.3973 5.9358 -1.5385 -5.9269 -0.0006 0.0004 18.4552 -28.7998 0.0152 20.3983 2.3797 0.0075 9.2691 -3.5050 0.0062 0.0002 -4361.5364 -1956.4239 -120.1563 -171.6289 -0.0253 -153.5665 -0.0443 -0.0184 -0.0523 -997.5662 -752.2657 -370.9055 -0.0137 -0.0094 -40.5417 0 -2222.8514297 3.798E-9 3.778E-4 -3.2692776,4.4131201,-1.1438425,-4.4065356,-0.0004358,0.0002747 C01 [X(C10H4Cl4)] 0.1013972 -0.1785093 0.0000701 @ 0.000169740 0.000334511 -0.000003014 -0.000086965 0.000351839 -0.000001046 0.000321767 0.000206003 -0.000002056 0.000334502 0.000036144 -0.000000928 0.000330283 0.000178567 -0.000001749 -0.000800975 0.000063799 -0.000001393 0.000527806 -0.000315019 0.000010270 0.000776642 -0.001282975 0.000006462 0.000179875 0.000500585 -0.000000932 -0.000775588 0.000051413 -0.000003776 -0.000208331 -0.000291674 0.000002264 -0.000613952 0.000607554 -0.000004137 -0.000980909 -0.000654079 0.000003573 0.000625658 0.000384044 -0.000000428 0.000033947 -0.000147429 -0.000001235 0.000117342 -0.000010481 -0.000000206 0.000089531 -0.000123330 -0.000001820 -0.000040372 0.000110528 0.000000152 261.91899999999987 AuxInfo=1/0/N:14,10,9,12,13,5,6,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s6;s5;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000108071 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H4Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 261.91899999999987 0 1 AuxInfo=1/0/N:14,10,9,12,13,5,6,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s6;s5;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13732.inp" -scrdir="/scratch/" chk=000108071-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 000108071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 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| 0.001296 0.000377 0.004902 0.001446 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.903410e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.6387892719 180 400 180 66 66 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 0 261.91899999999987 AuxInfo=1/0/N:14,10,9,12,13,5,6,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s6;s5;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.451052 0.000000 3.256241 5.501127 0.000000 7.173712 5.586087 8.681314 0.000000 2.811410 4.160252 4.145591 4.650608 0.000000 4.162662 2.820633 4.662747 4.114842 1.455304 0.000000 1.812221 4.639124 2.805929 6.088686 1.438320 2.493569 0.000000 4.632944 1.818845 4.067284 5.293817 2.474252 1.435610 2.820772 0.000000 5.302609 3.134132 6.093615 2.778952 2.493253 1.430868 3.798978 2.516549 0.000000 3.119987 5.300953 5.324033 4.090934 1.433898 2.481419 2.519345 3.778653 2.841481 0.000000 2.785548 4.093089 1.807349 6.887909 2.461643 2.856601 1.394607 2.428773 4.287328 3.786184 0.000000 4.122903 2.756705 2.767424 6.557379 2.859700 2.475733 2.453077 1.388962 3.791578 4.293196 1.425582 0.000000 5.419207 4.522127 6.887280 1.816667 2.834159 2.437752 4.272085 3.770012 1.390000 2.430610 5.106511 4.913372 0.000000 4.509874 5.458867 6.582434 2.791203 2.466127 2.852605 3.792543 4.287331 2.462429 1.394511 4.927694 5.138897 1.424516 0.000000 6.285310 2.666450 6.696801 2.921859 3.482053 2.185127 4.675323 2.755685 1.092900 3.934377 4.925654 4.140168 2.166765 3.455369 0.000000 2.641066 6.280569 5.412171 4.948888 2.182405 3.470741 2.747714 4.652779 3.934678 1.093199 4.134939 4.930614 3.425370 2.157688 5.027572 0.000000 4.968044 2.883500 2.868848 7.458997 3.952144 3.468127 3.434526 2.166031 4.680500 5.385736 2.182665 1.092568 5.891342 6.207978 4.848476 6.005088 0.000000 5.099376 6.512664 7.490715 2.909963 3.460697 3.946009 4.684858 5.380901 3.443567 2.168692 5.907288 6.209381 2.187583 1.093596 4.346898 2.498316 7.285381 0.000000 C10H4Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:14,10,9,12,13,5,6,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s6;s5;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; 0.6178250 0.2721270 0.1889168 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= 28268 LenC2= 5050 LenP2D= 16142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.61D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 169 169 169 169 170 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2222.66466186924 -2222.69128190092 -0.026620031673 -2222.81553644524 -0.124254544327 -2222.81623584868 -0.000699403442 -2222.85008994047 -0.033854091790 -2222.85120895041 -0.001119009940 -2222.85135625796 -0.000147307550 -2222.85137060757 -0.000014349604 -2222.85137202301 -0.000001415438 -2222.85148189631 -0.000109873303 -2222.85148202522 -0.000000128913 -2222.85148148416 0.000000541063 -2222.85148225776 -0.000000773603 -2222.85148227124 -0.000000013474 -2222.85148227167 -0.000000000436 -2222.85148227175 -0.000000000078 -2222.85148227176 -0.000000000011 -2222.85148227175 0.000000000009 -2222.85148227 18 2.215772133499e+03 -7.656022915183e+03 2.019760510141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773209. IVT= 118234 IEndB= 118234 NGot= 939524096 MDV= 806715668 LenX= 806715668 LenY= 806682827 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= 16290 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135660743. 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= 16290 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= 1.32D-14 1.75D-09 XBig12= 6.23D+02 1.54D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.32D-14 1.75D-09 XBig12= 8.75D+01 1.94D+00. 54 vectors produced by pass 2 Test12= 1.32D-14 1.75D-09 XBig12= 9.42D-01 1.59D-01. 54 vectors produced by pass 3 Test12= 1.32D-14 1.75D-09 XBig12= 2.47D-03 7.79D-03. 54 vectors produced by pass 4 Test12= 1.32D-14 1.75D-09 XBig12= 8.75D-07 1.36D-04. 17 vectors produced by pass 5 Test12= 1.32D-14 1.75D-09 XBig12= 1.49D-10 1.90D-06. 2 vectors produced by pass 6 Test12= 1.32D-14 1.75D-09 XBig12= 2.10D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 289 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.466 4.809 169.791 0.001 -0.006 51.104 472.232 11.411 362.767 0.003 -0.014 73.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT810.500S 2017-07-31T20:02:36.000+02:00 -100.73088 -100.72927 -100.72864 -100.72022 -10.00149 -9.99984 -9.99816 -9.99076 -9.96634 -9.96610 -9.95461 -9.94545 -9.94323 -9.94301 -9.20978 -9.20825 -9.20751 -9.19923 -7.03586 -7.03412 -7.03376 -7.02508 -7.02173 -7.02114 -7.02020 -7.01987 -7.01945 -7.01875 -7.01129 -7.01077 -0.86463 -0.83221 -0.82162 -0.80177 -0.78233 -0.75219 -0.72099 -0.70014 -0.66904 -0.61053 -0.58217 -0.55851 -0.50421 -0.49215 -0.47904 -0.43933 -0.42818 -0.42442 -0.41632 -0.40784 -0.40274 -0.38282 -0.36506 -0.35731 -0.34662 -0.34255 -0.32219 -0.30344 -0.30287 -0.29388 -0.28595 -0.28073 -0.27957 -0.26669 -0.24775 -0.22118 -0.10868 -0.08121 -0.06739 -0.04223 -0.03913 -0.02841 0.00323 0.00981 0.09780 0.10282 0.12145 0.12663 0.13945 0.14926 0.16028 0.18323 0.20003 0.21429 0.22746 0.23445 0.25020 0.26965 0.28741 0.29754 0.30031 0.30815 0.31728 0.32320 0.32969 0.34399 0.34676 0.35302 0.36295 0.37032 0.37647 0.37993 0.38543 0.39288 0.40105 0.41696 0.42141 0.42847 0.47444 0.48334 0.48642 0.51068 0.54695 0.55165 0.55423 0.58086 0.61131 0.62101 0.62705 0.63173 0.64399 0.65114 0.65612 0.67555 0.68640 0.70633 0.71363 0.73366 0.76367 0.78934 0.79022 0.80044 0.86026 0.87950 0.90583 0.94010 0.94870 0.96397 0.98959 1.01361 1.05057 1.10926 1.12626 1.13447 1.16699 1.20171 1.21253 1.30325 1.32160 1.40229 5.83673 5.84559 5.85638 5.85862 5.87248 5.87340 5.88704 5.89025 5.89235 5.89959 5.91621 5.96023 8.71241 8.80926 8.86117 8.90237 22.18950 22.41795 22.51770 22.53823 22.56423 22.63507 22.65646 22.68706 22.72856 22.75811 217.60482 217.71411 217.77466 217.81767 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 Cl Cl C C C C C C C C C C H H H H 0.013594 -0.020621 0.012027 -0.034076 0.522374 0.552285 -0.335063 -0.374741 -0.354102 -0.381362 -0.114681 -0.257368 -0.119332 -0.221097 0.289439 0.270434 0.287684 0.264607 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 Cl Cl C C C C C C C C C C 0.013594 -0.020621 0.012027 -0.034076 0.522374 0.552285 -0.335063 -0.374741 -0.064663 -0.110928 -0.114681 0.030316 -0.119332 0.043509 0.00000 -7.66500860e-02 -1.90578364e-01 -6.98702363e-05 2.37465933e+02 4.80874100e+00 1.69790784e+02 1.48365672e-03 -5.93252623e-03 5.11041164e+01 0.0023 0.0026 0.0029 0.7548 7.3288 8.5396 51.9200 83.8392 129.7606 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 51.9158 83.8382 129.7602 136.7520 172.8435 185.0617 202.2431 262.2630 264.4137 305.6441 324.1857 364.8713 415.5682 423.6728 476.2727 511.4753 537.4595 554.4578 606.2765 633.7176 662.2218 726.7368 766.3864 833.2441 849.2371 865.0157 886.3041 895.0614 959.8568 970.7522 1080.4203 1145.3860 1164.6262 1197.0342 1253.8755 1308.2809 1334.5983 1397.0609 1399.9721 1427.6984 1483.1723 1559.8866 1576.5886 1615.3509 3162.0081 3175.2687 3181.5159 3183.1247 23.9922 10.4933 6.5076 26.6732 6.0529 24.7828 27.1228 15.3339 6.1599 17.1518 14.8521 8.8894 3.4326 11.1506 7.6321 3.4590 5.9524 8.7886 8.7239 4.0477 7.9533 10.2967 2.8968 1.6460 7.7131 1.4407 6.5916 1.5160 7.3183 1.3344 2.2946 1.7291 1.5892 3.7321 1.5062 2.1100 4.0877 5.1415 7.1527 3.3058 4.1695 9.2545 8.3429 7.4620 1.0879 1.0923 1.0976 1.0934 0.0381 0.0435 0.0646 0.2939 0.1065 0.5001 0.6536 0.6214 0.2537 0.9440 0.9197 0.6973 0.3493 1.1793 1.0200 0.5332 1.0131 1.5919 1.8893 0.9577 2.0550 3.2041 1.0024 0.6733 3.2774 0.6351 3.0508 0.7156 3.9726 0.7409 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