Gaussian 09 GINC-KIMIK2073 CBGUSER 000287014 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 352.8130999999999 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,17,16,15,4,5,6,1,2,3,7,8/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:21ClClClClClClOO1C3C3C3C3C3C3CCC3HHHH/rB:;;;;;;;;s9;;s10s11;s9;s11s13;s1s2s3s9;s4s5s6s11;s7s8s10;s12;s13;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14934.inp" -scrdir="/scratch/" chk=000287014.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 000287014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 21 17 10 13 15 12 17 12 14 16 18 14 19 20 1.7653 1.768 1.7541 1.7688 1.7565 1.768 1.376 0.9985 1.2054 1.4091 1.4019 1.5078 1.4025 1.4913 1.3991 1.4047 1.4997 1.0973 1.396 1.0943 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 17 10 10 13 9 9 12 12 12 14 10 10 11 9 9 14 11 11 13 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 21 13 15 15 12 17 17 14 16 16 11 18 18 14 19 19 13 20 20 2 3 9 3 9 9 5 6 11 6 11 11 8 10 10 112.2618 118.866 120.1778 120.9548 120.7247 121.8705 117.3819 119.5783 122.857 117.5646 119.8518 118.3623 121.7846 120.4799 121.3646 118.1549 120.4552 119.9774 119.5671 106.1802 107.5837 113.466 108.623 110.3591 110.4252 107.3977 107.3359 109.9094 107.4389 114.4937 109.9857 120.4047 109.7574 129.7916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 13 13 15 15 10 10 15 15 10 10 10 13 13 13 9 9 17 17 9 9 12 12 14 14 16 16 12 12 16 16 12 12 12 14 14 14 9 9 19 19 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 10 10 10 10 13 13 13 13 15 15 15 15 15 15 12 12 12 12 17 17 17 17 12 12 12 12 14 14 14 14 16 16 16 16 16 16 14 14 14 14 8 10 12 17 12 17 14 19 14 19 1 2 3 1 2 3 11 18 11 18 7 8 7 8 10 18 10 18 13 20 13 20 4 5 6 4 5 6 11 20 11 20 2.1653 179.9253 -2.5253 175.6909 177.8933 -3.8905 1.5605 -178.1479 -178.8614 1.4301 -164.5988 -45.5788 74.5312 15.8287 134.8487 -105.0413 1.7493 -177.8582 -176.5447 3.8478 138.2274 -44.287 -43.4995 133.9861 0.0141 179.6078 179.8464 -0.5599 -0.9712 179.2287 179.1878 -0.6124 -120.5375 0.4242 121.4968 59.298 -179.7403 -58.6678 0.1702 179.9711 179.8878 -0.3113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 107 126 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 21 21 21 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= 9045 NPrTT= 42558 LenC2= 7358 LenP2D= 22099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.09D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00840 0.00873 0.01531 0.01653 0.01941 0.02030 0.02039 0.02082 0.02090 0.02105 0.02124 0.03899 0.05699 0.10551 0.10879 0.11611 0.11957 0.15076 0.15962 0.16008 0.16150 0.18267 0.21818 0.22503 0.23679 0.24639 0.24968 0.24996 0.25000 0.25255 0.25456 0.25790 0.27203 0.27621 0.28762 0.28788 0.29170 0.29616 0.30052 0.30795 0.32241 0.33823 0.34005 0.34196 0.34712 0.37943 0.40762 0.44010 0.44939 0.46013 0.47093 0.48211 0.48501 0.49828 0.68755 0.99077 RFO step: Lambda=-2.61014868D-07. 1 2 3 0.00266584 0.00000426 0.00000000 0.00000364 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.56429 3.53592 3.52046 3.55168 3.51415 3.55071 2.65015 1.88183 2.35767 2.70197 2.68109 2.88300 2.67830 2.84328 2.66240 2.67675 2.86144 2.06274 2.65183 2.06308 2.06728 1.90193 2.05531 2.15012 2.07771 2.09178 2.17660 2.01215 2.06910 2.14314 2.07094 2.12181 2.06299 2.09837 2.12818 2.08017 2.07474 2.09871 2.09729 2.08706 1.83430 1.85761 1.96087 1.91414 1.95532 1.93649 1.87853 1.87336 1.92219 1.87869 1.98506 1.92199 2.13318 1.93178 2.21534 0.01134 3.07653 -0.05540 3.00418 3.07609 -0.14751 0.02167 -3.13546 -3.11026 0.01579 -2.79800 -0.73771 1.40807 0.33337 2.39366 -1.74374 0.04878 -3.09746 -3.01827 0.11867 2.45614 -0.76632 -0.76411 2.29662 -0.00611 3.14023 3.13701 0.00016 -0.02845 3.12999 3.11168 -0.01306 -2.12306 -0.01286 2.09741 1.02005 3.13026 -1.04266 0.02056 -3.13778 -3.10554 0.01930 0.00013 -0.00008 0.00006 0.00003 0.00003 0.00006 0.00004 0.00004 0.00013 0.00004 -0.00003 0.00004 0.00006 -0.00006 -0.00005 -0.00006 -0.00002 -0.00002 0.00008 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00006 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00004 0.00001 -0.00004 0.00006 0.00000 0.00001 0.00003 0.00002 -0.00002 -0.00004 -0.00009 0.00000 0.00009 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00045 -0.00004 -0.00011 -0.00020 -0.00006 -0.00011 -0.00006 0.00006 0.00002 -0.00001 0.00026 0.00001 0.00002 -0.00005 0.00003 0.00016 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00006 0.00014 -0.00008 0.00003 -0.00011 0.00007 -0.00003 -0.00001 0.00004 0.00000 -0.00014 0.00014 0.00003 0.00005 -0.00007 0.00001 0.00002 -0.00003 0.00004 -0.00008 -0.00022 0.00025 0.00010 -0.00009 0.00010 0.00004 -0.00001 0.00014 -0.00009 -0.00016 0.00011 0.00010 -0.00020 -0.00013 0.00019 -0.00055 -0.00087 -0.00031 -0.00063 0.00047 0.00053 0.00024 0.00030 0.00015 0.00012 0.00046 0.00040 0.00037 0.00070 0.00018 0.00012 0.00048 0.00042 0.00157 0.00192 0.00125 0.00161 0.00030 0.00036 0.00039 0.00045 -0.00038 -0.00050 -0.00047 -0.00058 -0.00101 -0.00095 -0.00094 -0.00092 -0.00086 -0.00085 0.00000 0.00011 -0.00006 0.00005 0.00074 -0.00054 0.00024 0.00013 0.00005 0.00024 0.00002 0.00007 0.00017 0.00009 -0.00002 0.00015 0.00017 -0.00015 -0.00009 -0.00010 -0.00002 -0.00007 0.00014 -0.00009 -0.00004 -0.00004 0.00001 0.00014 -0.00016 -0.00013 0.00010 0.00004 0.00006 -0.00004 -0.00002 0.00007 -0.00009 0.00001 0.00006 -0.00008 0.00001 -0.00007 0.00003 0.00004 -0.00025 -0.00026 0.00005 0.00018 0.00005 0.00021 -0.00005 0.00002 0.00024 -0.00002 0.00000 -0.00019 -0.00040 0.00024 0.00020 -0.00063 -0.00018 0.00015 0.00024 -0.00059 -0.00049 -0.00013 -0.00047 0.00057 0.00023 0.00038 0.00012 0.00053 -0.00036 -0.00062 -0.00021 0.00004 -0.00024 -0.00005 -0.00033 0.00226 0.00271 0.00234 0.00279 -0.00024 0.00004 0.00052 0.00081 0.00026 0.00031 -0.00048 -0.00042 -0.00367 -0.00356 -0.00373 -0.00291 -0.00279 -0.00296 -0.00007 -0.00013 0.00027 0.00021 0.00095 -0.00099 0.00020 0.00002 -0.00015 0.00018 -0.00009 0.00001 0.00023 0.00011 -0.00003 0.00041 0.00018 -0.00013 -0.00014 -0.00007 0.00014 -0.00005 0.00011 -0.00007 -0.00003 -0.00002 -0.00005 0.00028 -0.00023 -0.00010 -0.00002 0.00010 0.00003 -0.00005 0.00002 0.00007 -0.00023 0.00015 0.00008 -0.00003 -0.00006 -0.00006 0.00005 0.00001 -0.00021 -0.00033 -0.00018 0.00043 0.00015 0.00012 0.00005 0.00005 0.00023 0.00012 -0.00009 -0.00035 -0.00028 0.00034 0.00000 -0.00076 0.00001 -0.00040 -0.00063 -0.00089 -0.00112 0.00034 0.00006 0.00081 0.00053 0.00053 0.00024 0.00099 0.00003 -0.00025 0.00049 0.00022 -0.00012 0.00043 0.00009 0.00382 0.00463 0.00360 0.00440 0.00005 0.00040 0.00091 0.00126 -0.00013 -0.00019 -0.00095 -0.00101 -0.00468 -0.00451 -0.00467 -0.00382 -0.00365 -0.00382 -0.00007 -0.00002 0.00021 0.00026 3.56524 3.53493 3.52065 3.55171 3.51400 3.55089 2.65005 1.88183 2.35790 2.70207 2.68106 2.88341 2.67848 2.84315 2.66226 2.67667 2.86158 2.06268 2.65195 2.06301 2.06725 1.90191 2.05526 2.15040 2.07748 2.09168 2.17659 2.01225 2.06913 2.14309 2.07096 2.12188 2.06277 2.09852 2.12826 2.08014 2.07468 2.09866 2.09734 2.08707 1.83409 1.85727 1.96069 1.91457 1.95547 1.93660 1.87859 1.87341 1.92242 1.87881 1.98497 1.92164 2.13289 1.93212 2.21534 0.01058 3.07655 -0.05581 3.00355 3.07520 -0.14863 0.02201 -3.13540 -3.10945 0.01632 -2.79747 -0.73747 1.40906 0.33340 2.39341 -1.74325 0.04900 -3.09758 -3.01784 0.11876 2.45996 -0.76169 -0.76052 2.30102 -0.00605 3.14063 3.13792 0.00142 -0.02858 3.12980 3.11074 -0.01406 -2.12774 -0.01736 2.09274 1.01623 3.12661 -1.04648 0.02049 -3.13780 -3.10533 0.01957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000036 0.009062 0.002666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.785673e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 21 17 10 13 15 12 17 12 14 16 18 14 19 20 1.8861 1.8711 1.8629 1.8795 1.8596 1.879 1.4024 0.9958 1.2476 1.4298 1.4188 1.5256 1.4173 1.5046 1.4089 1.4165 1.5142 1.0916 1.4033 1.0917 1.094 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A30 A31 A32 A33 A34 17 10 10 13 9 9 12 12 12 14 10 10 11 9 9 14 11 11 13 1 1 1 2 2 3 4 4 4 5 5 6 7 7 8 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 21 13 15 15 12 17 17 14 16 16 11 18 18 14 19 19 13 20 20 2 3 9 3 9 9 5 6 11 6 11 11 8 10 10 108.9725 117.7603 123.1929 119.0443 119.85 124.7101 115.2879 118.5506 122.7931 118.6562 121.5708 118.2009 120.2278 121.9356 119.1849 118.8737 120.2475 120.1658 119.5798 105.0979 106.4331 112.3493 109.672 112.0316 110.9526 107.6319 107.3356 110.1336 107.6412 113.7356 110.1221 122.2219 110.6826 126.9298 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 21 21 13 13 15 15 10 10 15 15 10 10 10 13 13 13 9 9 17 17 9 9 12 12 14 14 16 16 12 12 16 16 12 12 12 14 14 14 9 9 19 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 17 17 10 10 10 10 13 13 13 13 15 15 15 15 15 15 12 12 12 12 17 17 17 17 12 12 12 12 14 14 14 14 16 16 16 16 16 16 14 14 14 8 10 12 17 12 17 14 19 14 19 1 2 3 1 2 3 11 18 11 18 7 8 7 8 10 18 10 18 13 20 13 20 4 5 6 4 5 6 11 20 11 0.6495 176.2724 -3.1744 172.1271 176.247 -8.4515 1.2416 -179.6489 -178.2046 0.905 -160.3137 -42.2676 80.6765 19.1006 137.1468 -99.9091 2.7951 -177.4715 -172.934 6.7994 140.7263 -43.9067 -43.7804 131.5867 -0.3498 179.9221 179.7372 0.0091 -1.6302 179.3352 178.2864 -0.7481 -121.6426 -0.7367 120.1728 58.4445 179.3504 -59.7401 1.178 -179.7818 -177.9342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.8130999999999 AuxInfo=1/0/N:14,13,12,11,10,9,17,16,15,4,5,6,1,2,3,7,8/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:21ClClClClClClOO1C3C3C3C3C3C3CCC3HHHH/rB:;;;;;;;;s9;;s10s11;s9;s11s13;s1s2s3s9;s4s5s6s11;s7s8s10;s12;s13;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.825126 0.000000 2.839719 2.860612 0.000000 7.378599 7.758022 7.172982 0.000000 7.951144 7.316627 7.514198 2.841123 0.000000 7.162265 7.283851 7.746425 2.849291 2.841248 0.000000 5.734576 3.562708 4.680918 6.469342 4.939037 6.139600 0.000000 4.793515 2.898659 2.843130 6.956417 6.229208 7.276000 2.241750 0.000000 2.740343 2.693294 2.682566 5.177700 5.335966 5.161649 3.565500 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22398 0.97487 1.01003 1.09292 0.89628 1.80203 1.78345 1.80278 0.22686 0.22885 0.22686 0.91996 0.67856 0.92920 0.91406 0.46751 0.90332 0.74386 1.22398 0.97475 1.01045 1.09132 0.90268 1.79836 1.79763 1.79235 0.22729 0.22726 0.22794 0.87205 0.86325 0.79448 0.83386 0.77383 0.65358 0.74386 1.22397 0.97487 1.01033 1.09563 0.89923 1.79977 1.80289 1.78541 0.22722 0.22659 0.22869 0.88977 0.93366 0.70398 0.85711 0.86215 0.50343 0.74386 1.22398 0.97463 1.01093 1.09109 0.90103 1.79940 1.80043 1.78830 0.22724 0.22714 0.22838 0.88511 0.89827 0.74136 0.84908 0.85650 0.56661 0.74385 1.22399 0.97483 1.01003 1.09427 0.89309 1.80152 1.78343 1.80333 0.22683 0.22876 0.22675 0.91431 0.67942 0.93677 0.90107 0.45684 0.91656 0.74386 1.22398 0.97464 1.01091 1.09122 0.90105 1.80019 1.79782 1.79013 0.22714 0.22741 0.22819 0.89554 0.86431 0.76511 0.86486 0.79943 0.60686 1.13231 0.85943 0.94978 0.88189 1.21885 1.04880 1.19747 0.44706 0.26156 0.42021 1.13247 0.85916 0.97473 0.84483 1.06163 1.24439 1.10203 0.23581 0.40067 0.31434 1.17434 0.81381 0.75487 0.32211 0.86993 0.93266 0.80016 -0.29381 -0.08852 0.19222 1.17428 0.81381 0.75589 0.41464 0.92283 0.90151 0.80834 -0.10954 -0.13883 0.20121 1.17433 0.81393 0.75502 0.29004 0.86493 0.93943 0.80750 -0.32846 -0.19819 0.20805 1.17435 0.81385 0.75168 0.60527 0.91371 0.96520 0.74626 0.08523 0.22465 0.20396 1.17435 0.81397 0.75302 0.55792 0.92155 0.95411 0.75457 0.02118 0.18402 0.22225 1.17437 0.81397 0.75630 0.54500 0.94240 0.93017 0.74770 0.09958 0.05582 0.21021 1.17444 0.81369 0.68422 1.17761 0.92474 0.80748 0.81944 0.21902 0.27144 0.19446 1.17445 0.81368 0.68679 1.17208 0.93260 0.80732 0.80909 0.22380 0.27017 0.18405 1.17451 0.81377 0.80148 0.25524 0.85063 0.85637 0.78229 0.15439 0.15637 0.11694 0.50482 0.20703 0.50942 0.22633 0.51099 0.21162 0.46763 0.14257 -1.0440 0.0491 -0.6301 1.2204 -151.6678 -124.7573 -141.0941 3.5607 -4.1633 -3.7968 -12.4947 14.4158 -1.9211 3.5607 -4.1633 -3.7968 33.6145 100.8419 13.7694 17.3674 27.9850 -7.0132 12.2055 24.7297 -8.8099 -12.2331 -7101.7031 -1577.5377 -777.6803 272.5138 -118.9335 322.1172 -5.3629 -81.5517 47.0950 -1414.8953 -1255.3027 -440.6686 -20.2849 -69.6692 102.7911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.8130999999999 AuxInfo=1/0/N:14,13,12,11,10,9,17,16,15,4,5,6,1,2,3,7,8/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:21ClClClClClClOO1C3C3C3C3C3C3CCC3HHHH/rB:;;;;;;;;s9;;s10s11;s9;s11s13;s1s2s3s9;s4s5s6s11;s7s8s10;s12;s13;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982808 0.000000 3.002691 3.052634 0.000000 7.519022 8.050672 7.377458 0.000000 8.092130 7.536519 7.770274 3.017926 0.000000 7.210469 7.532191 7.988002 3.027769 3.017688 0.000000 6.009675 3.844499 5.040651 6.561409 4.867514 6.242560 0.000000 5.122699 3.177468 3.168664 7.012958 6.201624 7.402297 2.321452 0.000000 2.841375 2.823166 2.798347 5.324939 5.435833 5.297014 3.661909 3.178378 0.000000 4.190415 3.229602 3.554149 5.041013 4.476458 5.034821 2.391872 2.464985 1.429818 0.000000 5.348394 5.387770 5.387679 2.790057 2.831577 2.789421 4.163699 4.780407 2.867474 2.466680 0.000000 5.249862 4.557471 4.813794 3.906448 3.069859 3.894042 2.779126 3.537086 2.463815 1.417294 1.408879 0.000000 3.014426 4.025680 3.688594 4.527751 5.270914 4.512595 4.780906 4.506599 1.418769 2.438649 2.445035 2.797046 0.000000 4.378326 5.159046 4.898271 3.229728 4.162913 3.242286 4.991247 5.160516 2.467470 2.828136 1.416474 2.428768 1.403290 0.000000 1.886142 1.871127 1.862945 6.782926 6.920424 6.724902 4.291769 3.243686 1.525617 2.600057 4.391497 3.885448 2.538125 3.846081 0.000000 6.771499 6.843499 6.851687 1.879469 1.859610 1.878954 5.136246 6.047335 4.380939 3.870316 1.514209 2.566832 3.817699 2.521182 5.903813 0.000000 4.955205 3.088204 3.675340 6.209651 5.176087 6.277041 1.402398 1.247626 2.599658 1.504601 3.789393 2.468680 3.856108 4.322637 3.127532 5.028476 0.000000 6.236502 5.156756 5.572332 4.202439 2.571252 4.182015 2.437320 3.686708 3.441201 2.159253 2.173677 1.091553 3.888370 3.424884 4.754313 2.798014 2.610002 0.000000 2.483681 4.329427 3.780607 5.170207 6.253733 5.143575 5.749787 5.267854 2.171493 3.430806 3.426376 3.888551 1.091733 2.154221 2.718630 4.674348 4.756851 4.979849 0.000000 4.896092 6.092321 5.703439 2.995316 4.550495 3.031995 6.056538 6.231173 3.449963 3.921937 2.181847 3.425506 2.163691 1.093956 4.701673 2.719470 5.415359 4.338783 2.470555 0.000000 6.659508 4.227574 5.413102 7.400784 5.600756 7.188768 0.995819 2.394120 4.467110 3.257369 5.110228 3.709589 5.670419 5.942587 4.890559 6.036640 1.966328 3.267554 6.607694 7.015285 0.000000 0.4440573 0.1436664 0.1275111 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= 214 214 214 214 214 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 9045 NPrTT= 42558 LenC2= 7299 LenP2D= 21812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.40D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -3254.67084837917 -3254.02817649238 0.642671886798 -3254.69081308780 -0.662636595429 -3254.80670551624 -0.115892428439 -3254.93868325801 -0.131977741765 -3254.96681019692 -0.028126938915 -3254.97359979776 -0.006789600832 -3254.97515633362 -0.001556535866 -3254.97524713373 -0.000090800111 -3254.97525223904 -0.000005105305 -3254.97562556302 -0.000373323979 -3254.97562556926 -0.000000006245 -3254.97562561146 -0.000000042195 -3254.97562621904 -0.000000607580 -3254.97562626698 -0.000000047943 -3254.97562627340 -0.000000006422 -3254.97562627359 -0.000000000193 -3254.97562627366 -0.000000000063 -3254.97562627365 0.000000000012 -3254.97562627 19 3.246629056086e+03 -1.183394281779e+04 3.272965393968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022686. IVT= 174532 IEndB= 174532 NGot= 402653184 MDV= 73478927 LenX= 73478927 LenY= 73427410 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.10732122e-01 1.93300416e-02 -2.47886169e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 0.005621748 -0.051579675 -0.009620910 0.026380179 0.022124289 -0.044779956 0.018940163 0.005988754 0.053180576 -0.019474647 -0.019916409 0.046610541 -0.007964380 0.052073071 -0.004789561 -0.017037492 -0.027765494 -0.043500219 -0.013585341 0.016953340 -0.022496600 0.048259226 0.011197983 0.045912832 -0.000248716 -0.004078453 0.002358665 0.002439365 0.003410856 0.000669117 0.002068732 0.003546983 -0.000168183 -0.002195497 0.007071082 -0.000679087 -0.003493258 -0.009551556 0.001406363 -0.002472785 -0.007421831 0.001332033 -0.024801404 0.005321974 -0.001395096 0.024099576 -0.002356481 0.000911461 -0.038452356 0.001035684 -0.027419149 -0.000333480 -0.004390598 0.000274615 0.002419386 0.002383046 -0.001400793 0.000762830 0.000777853 -0.000132833 -0.000931849 -0.004824417 0.003726184 0.053180576 0.020799656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3255.01674233648 -3255.01680131349 -0.000058977010 -3255.01679548277 0.000005830725 -3255.01680231213 -0.000006829359 -3255.01680241153 -0.000000099406 -3255.01680245178 -0.000000040253 -3255.01680245294 -0.000000001154 -3255.01680245307 -0.000000000126 -3255.01680245304 0.000000000030 -3255.01680245 9 3.244988095338e+03 -1.169028525378e+04 3.202122660283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022686. IVT= 174532 IEndB= 174532 NGot= 402653184 MDV= 73478927 LenX= 73478927 LenY= 73427410 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O O O O O O O O O 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-0.11004 -0.47015 -0.04856 -0.54768 0.33379 -0.00791 0.88389 0.21380 0.16191 -0.04677 0.02032 -0.07833 -0.23308 -0.31126 -0.00340 -0.00315 0.01765 0.00518 -0.01742 0.00729 0.00348 0.00447 -0.00423 0.00458 0.01973 -0.02928 -0.00644 0.01484 -0.01782 0.02894 -0.04211 0.06399 -0.05346 -0.02565 0.02726 0.01024 -0.01837 -0.00294 -0.03685 -0.01937 -0.04412 0.07071 0.04279 0.03314 0.02102 0.01484 -0.01106 -0.01360 -0.00475 -0.01104 -0.00540 0.00563 0.00280 -0.00270 -0.00163 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74388 1.22396 0.97510 1.01053 1.09598 0.90786 1.80252 1.78191 1.80212 0.22717 0.22952 0.22733 0.92193 0.65181 0.91607 0.94549 0.52571 0.92133 0.74388 1.22395 0.97508 1.01069 1.09680 0.91087 1.79728 1.79744 1.79173 0.22769 0.22764 0.22831 0.85418 0.85642 0.78202 0.84257 0.81627 0.70558 0.74389 1.22394 0.97516 1.01069 1.09917 0.91063 1.79957 1.80294 1.78373 0.22757 0.22695 0.22922 0.88296 0.92993 0.67688 0.88105 0.91009 0.55080 0.74388 1.22396 0.97496 1.01114 1.09508 0.91155 1.79917 1.80039 1.78685 0.22761 0.22750 0.22894 0.87767 0.89331 0.71697 0.87697 0.89169 0.61091 0.74387 1.22396 0.97512 1.01033 1.09826 0.90440 1.80177 1.78191 1.80291 0.22710 0.22931 0.22712 0.91368 0.65423 0.92762 0.92724 0.50997 0.93263 0.74388 1.22396 0.97497 1.01113 1.09513 0.91178 1.80007 1.79687 1.78946 0.22752 0.22788 0.22866 0.88936 0.84738 0.75106 0.89369 0.82319 0.66220 1.13237 0.85937 0.95424 0.89483 1.21869 1.03224 1.19194 0.45423 0.25189 0.42590 1.13257 0.85909 0.98038 0.86249 1.03954 1.25503 1.07205 0.26027 0.41948 0.31372 1.17439 0.81386 0.75525 0.37537 0.85973 0.92177 0.79640 -0.31496 -0.09576 0.19428 1.17433 0.81385 0.75503 0.45419 0.91336 0.89026 0.80134 -0.09848 -0.13893 0.20439 1.17437 0.81397 0.75689 0.32308 0.85680 0.93384 0.80480 -0.33931 -0.17973 0.20672 1.17438 0.81385 0.75365 0.60970 0.90614 0.96485 0.74184 0.07364 0.21736 0.20715 1.17438 0.81398 0.75563 0.55697 0.91566 0.95223 0.74825 0.01177 0.17021 0.22285 1.17440 0.81398 0.75771 0.55481 0.93804 0.92664 0.74361 0.10428 0.06839 0.20863 1.17483 0.81367 0.69657 1.17179 0.87718 0.74113 0.75665 0.16828 0.23342 0.19354 1.17483 0.81366 0.69849 1.15537 0.88857 0.74323 0.74645 0.16850 0.24212 0.18828 1.17462 0.81382 0.80044 0.29195 0.82099 0.84979 0.77149 0.15459 0.14946 0.11351 0.50653 0.20212 0.50917 0.22647 0.51060 0.21056 0.47066 0.13833 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C H H H H 0.089782 0.111587 0.134833 0.101455 0.108568 0.101823 -0.415698 -0.194626 0.519652 0.230650 0.648578 -0.462557 -0.321919 -0.290484 -0.827064 -0.819485 0.059336 0.291353 0.264359 0.278841 0.391016 0.00000 -4.23890376e-01 6.92865202e-02 -2.38077027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0774 0.1761 -0.6051 1.2482 -154.4008 -124.8822 -141.9755 3.7684 -4.2282 -4.1367 -13.9813 15.5373 -1.5560 3.7684 -4.2282 -4.1367 34.6475 116.5306 19.3583 13.3689 31.6767 -4.7159 10.8094 25.4573 -6.8952 -12.0668 -7376.0355 -1738.0573 -862.6982 338.1480 -122.9476 384.8216 -3.4448 -82.2512 49.5797 -1499.4997 -1305.9540 -492.1812 -21.3994 -68.0747 118.9454 0 -3255.0168025 9.364E-9 6.168E-5 -10.3947663,11.5515892,-1.1568229,2.8017498,-3.1435973,-3.0755698 C01 [X(C9H4Cl6O2)] -0.4238904 0.0692865 -0.238077 @ 0.000039951 -0.000126810 -0.000030767 -0.000053371 -0.000047169 0.000046630 0.000041032 -0.000027861 0.000052268 -0.000022800 -0.000015417 0.000019209 0.000001365 0.000041464 0.000013299 -0.000006831 -0.000012518 -0.000062706 -0.000004968 0.000008370 -0.000034170 0.000140184 0.000069461 0.000030555 -0.000070497 -0.000027494 -0.000010557 0.000128901 0.000078802 -0.000020563 0.000058693 -0.000007241 0.000020133 -0.000106973 -0.000010878 -0.000063444 0.000103356 -0.000023515 -0.000002128 -0.000131590 0.000037653 0.000004473 0.000000422 0.000151012 -0.000039816 0.000052171 -0.000006185 0.000036454 -0.000202946 -0.000143261 0.000021793 0.000005284 -0.000014805 0.000024146 -0.000005558 0.000033373 -0.000020176 0.000007676 0.000013117 -0.000017135 0.000026496 0.000029898 0.000032502 352.8130999999999 AuxInfo=1/0/N:14,13,12,11,10,9,17,16,15,4,5,6,1,2,3,7,8/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:21ClClClClClClOO1C3C3C3C3C3C3CCC3HHHH/rB:;;;;;;;;s9;;s10s11;s9;s11s13;s1s2s3s9;s4s5s6s11;s7s8s10;s12;s13;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000287014 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H4Cl6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.8130999999999 0 1 AuxInfo=1/0/N:14,13,12,11,10,9,17,16,15,4,5,6,1,2,3,7,8/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:21ClClClClClClOO1C3C3C3C3C3C3CCC3HHHH/rB:;;;;;;;;s9;;s10s11;s9;s11s13;s1s2s3s9;s4s5s6s11;s7s8s10;s12;s13;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9629.inp" -scrdir="/scratch/" chk=000287014-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 000287014 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 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 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| 0.000183 0.000063 0.021324 0.008052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.399253e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1988.1577019112 226 496 226 88 88 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.8130999999999 AuxInfo=1/0/N:14,13,12,11,10,9,17,16,15,4,5,6,1,2,3,7,8/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:21ClClClClClClOO1C3C3C3C3C3C3CCC3HHHH/rB:;;;;;;;;s9;;s10s11;s9;s11s13;s1s2s3s9;s4s5s6s11;s7s8s10;s12;s13;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982808 0.000000 3.002691 3.052634 0.000000 7.519022 8.050672 7.377458 0.000000 8.092130 7.536519 7.770275 3.017926 0.000000 7.210469 7.532191 7.988002 3.027768 3.017689 0.000000 6.009675 3.844499 5.040651 6.561409 4.867513 6.242560 0.000000 5.122699 3.177468 3.168664 7.012958 6.201624 7.402297 2.321452 0.000000 2.841375 2.823166 2.798347 5.324939 5.435833 5.297014 3.661909 3.178378 0.000000 4.190415 3.229602 3.554148 5.041013 4.476458 5.034821 2.391872 2.464984 1.429818 0.000000 5.348393 5.387769 5.387679 2.790057 2.831577 2.789421 4.163698 4.780407 2.867473 2.466680 0.000000 5.249861 4.557471 4.813795 3.906449 3.069860 3.894042 2.779125 3.537086 2.463814 1.417294 1.408879 0.000000 3.014426 4.025679 3.688594 4.527752 5.270914 4.512595 4.780905 4.506599 1.418769 2.438649 2.445035 2.797046 0.000000 4.378327 5.159045 4.898272 3.229728 4.162912 3.242285 4.991246 5.160516 2.467470 2.828136 1.416473 2.428767 1.403291 0.000000 1.886142 1.871127 1.862945 6.782927 6.920424 6.724901 4.291769 3.243686 1.525617 2.600057 4.391497 3.885447 2.538124 3.846081 0.000000 6.771499 6.843498 6.851687 1.879469 1.859610 1.878955 5.136245 6.047334 4.380939 3.870316 1.514209 2.566832 3.817699 2.521181 5.903812 0.000000 4.955205 3.088204 3.675340 6.209652 5.176087 6.277042 1.402398 1.247626 2.599658 1.504602 3.789394 2.468681 3.856108 4.322637 3.127532 5.028477 0.000000 6.236502 5.156756 5.572333 4.202439 2.571252 4.182015 2.437319 3.686708 3.441201 2.159254 2.173677 1.091553 3.888370 3.424884 4.754313 2.798014 2.610002 0.000000 2.483680 4.329426 3.780607 5.170208 6.253733 5.143576 5.749787 5.267854 2.171493 3.430806 3.426376 3.888551 1.091733 2.154222 2.718630 4.674348 4.756852 4.979850 0.000000 4.896092 6.092321 5.703439 2.995317 4.550495 3.031995 6.056537 6.231173 3.449963 3.921937 2.181847 3.425506 2.163691 1.093956 4.701673 2.719470 5.415359 4.338783 2.470555 0.000000 6.659508 4.227575 5.413102 7.400784 5.600756 7.188768 0.995820 2.394119 4.467110 3.257369 5.110227 3.709588 5.670418 5.942587 4.890558 6.036639 1.966328 3.267553 6.607694 7.015285 0.000000 C9H4Cl6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.8130999999999 AuxInfo=1/0/N:14,13,12,11,10,9,17,16,15,4,5,6,1,2,3,7,8/E:(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,17.1/rA:21ClClClClClClOO1C3C3C3C3C3C3CCC3HHHH/rB:;;;;;;;;s9;;s10s11;s9;s11s13;s1s2s3s9;s4s5s6s11;s7s8s10;s12;s13;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4440573 0.1436664 0.1275111 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= 9045 NPrTT= 42558 LenC2= 7299 LenP2D= 21812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.40D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 214 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -3254.70527076406 -3253.57372377014 1.131546993914 -3254.82573276699 -1.252008996844 -3254.78247540622 0.043257360767 -3254.94680201140 -0.164326605173 -3255.00843408602 -0.061632074622 -3255.01375418115 -0.005320095131 -3255.01662703316 -0.002872852007 -3255.01676487364 -0.000137840488 -3255.01678512542 -0.000020251778 -3255.01679640136 -0.000011275942 -3255.01679928294 -0.000002881579 -3255.01683976852 -0.000040485575 -3255.01683980283 -0.000000034318 -3255.01683943051 0.000000372323 -3255.01684029419 -0.000000863683 -3255.01684036667 -0.000000072479 -3255.01684036754 -0.000000000868 -3255.01684036777 -0.000000000229 -3255.01684036775 0.000000000016 -3255.01684036778 -0.000000000028 -3255.01684037 21 3.244987909939e+03 -1.169028456830e+04 3.202122116080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023046. IVT= 174892 IEndB= 174892 NGot= 939524096 MDV= 610349479 LenX= 610349479 LenY= 610297962 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= 25651 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334854936. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.84D-14 1.52D-09 XBig12= 4.06D+02 1.06D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.84D-14 1.52D-09 XBig12= 1.44D+02 2.45D+00. 63 vectors produced by pass 2 Test12= 1.84D-14 1.52D-09 XBig12= 8.31D-01 9.41D-02. 63 vectors produced by pass 3 Test12= 1.84D-14 1.52D-09 XBig12= 2.04D-03 4.61D-03. 63 vectors produced by pass 4 Test12= 1.84D-14 1.52D-09 XBig12= 1.64D-06 1.15D-04. 25 vectors produced by pass 5 Test12= 1.84D-14 1.52D-09 XBig12= 3.78D-10 1.58D-06. 3 vectors produced by pass 6 Test12= 1.84D-14 1.52D-09 XBig12= 8.20D-14 3.20D-08. 2 vectors produced by pass 7 Test12= 1.84D-14 1.52D-09 XBig12= 2.16D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 345 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.155 7.076 172.751 5.119 -1.698 121.312 352.751 20.057 358.359 25.554 -4.539 249.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1407.800S 2018-04-15T21:32:48.000+02:00 -100.74179 -100.73545 -100.73528 -100.73341 -100.73268 -100.72874 -18.83215 -18.78986 -10.10184 -10.09926 -10.06600 -9.98812 -9.98024 -9.97734 -9.95905 -9.95881 -9.95580 -9.22064 -9.21410 -9.21392 -9.21229 -9.21148 -9.20735 -7.04726 -7.04076 -7.04060 -7.03889 -7.03822 -7.03429 -7.03223 -7.03218 -7.02591 -7.02574 -7.02558 -7.02539 -7.02399 -7.02381 -7.02312 -7.02294 -7.01905 -7.01862 -1.04023 -0.96042 -0.88111 -0.87362 -0.82698 -0.78137 -0.77422 -0.77358 -0.77056 -0.74938 -0.73873 -0.66121 -0.63441 -0.59191 -0.58826 -0.54332 -0.50772 -0.48710 -0.47535 -0.45826 -0.44702 -0.44136 -0.43462 -0.43402 -0.42915 -0.41886 -0.40543 -0.39122 -0.36988 -0.36319 -0.35682 -0.32359 -0.31921 -0.31715 -0.31334 -0.30746 -0.30307 -0.30081 -0.29804 -0.29217 -0.28749 -0.28284 -0.28050 -0.27647 -0.27348 -0.26459 -0.25160 -0.13266 -0.10867 -0.10330 -0.09876 -0.07117 -0.06636 -0.06555 -0.04722 -0.00842 0.02202 0.06808 0.07587 0.11289 0.11855 0.12644 0.13762 0.15002 0.17990 0.18669 0.21163 0.22642 0.23327 0.23673 0.25728 0.26582 0.26959 0.28429 0.29497 0.31139 0.31759 0.32620 0.33219 0.33592 0.34285 0.35420 0.36227 0.37285 0.37823 0.38519 0.40315 0.41439 0.43025 0.43744 0.45570 0.46286 0.50492 0.52272 0.53850 0.54859 0.56538 0.56856 0.57813 0.58253 0.59284 0.59941 0.60156 0.61626 0.63004 0.64237 0.65656 0.65934 0.67261 0.68311 0.68894 0.70821 0.71027 0.71662 0.72186 0.72600 0.73477 0.75336 0.76018 0.77558 0.79764 0.82244 0.83528 0.85379 0.87918 0.89679 0.91965 0.92811 0.93762 0.95112 0.97520 0.98016 1.00026 1.04042 1.05298 1.05618 1.10091 1.12951 1.14446 1.20847 1.32311 1.42774 1.56934 1.68289 5.83284 5.84099 5.84748 5.85396 5.86314 5.86935 5.87491 5.87826 5.88383 5.88461 5.88711 5.88888 5.89325 5.89432 5.90017 5.90523 5.91092 5.93080 8.57885 8.64456 8.67071 8.70514 8.71771 8.73964 22.22834 22.43299 22.48062 22.48179 22.55019 22.57329 22.64327 22.67719 22.74416 41.42805 41.52069 217.45587 217.52887 217.54940 217.58747 217.60575 217.62647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C H H H H 0.089775 0.111613 0.134783 0.101465 0.108557 0.101840 -0.415653 -0.194604 0.519915 0.230444 0.648594 -0.462437 -0.321924 -0.290558 -0.827085 -0.819529 0.059260 0.291322 0.264358 0.278842 0.391024 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 15 16 17 Cl Cl Cl Cl Cl Cl O O C C C C C C C C C 0.089775 0.111613 0.134783 0.101465 0.108557 0.101840 -0.024629 -0.194604 0.519915 0.230444 0.648594 -0.171116 -0.057566 -0.011716 -0.827085 -0.819529 0.059260 0.00000 -4.36125451e-01 3.52910051e-02 -2.23025411e-01 2.08155075e+02 7.07585251e+00 1.72751480e+02 5.11908062e+00 -1.69843622e+00 1.21312193e+02 -3.5537 -0.0015 0.0017 0.0020 2.7747 6.1503 10.8067 35.6885 44.0312 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4817 35.6616 44.0281 57.8779 101.6330 113.5962 135.5164 144.0388 149.1359 180.9178 199.8748 202.2590 243.7936 252.6656 269.9716 279.0701 301.7939 344.0891 359.2439 377.8418 385.7279 406.0310 418.3459 507.0877 566.9179 596.6467 607.5154 622.9756 659.7656 699.9574 700.6155 726.9970 731.3274 770.7297 785.1865 830.8874 853.7562 931.2585 938.3161 975.2789 1004.6837 1109.4217 1184.6239 1198.7234 1213.7329 1281.0447 1307.5200 1371.0042 1383.8510 1477.3702 1563.2540 1604.7600 1655.8894 3161.8138 3187.8340 3191.4142 3516.9858 21.8734 14.8446 11.0092 12.9234 14.5576 8.8440 8.0104 13.1857 28.3816 24.3450 19.8938 16.2519 21.7424 16.6568 20.9871 18.4447 13.7881 7.6750 29.5965 9.9793 6.5706 4.8452 8.6426 5.0255 3.6933 5.3305 1.6398 8.1474 5.1882 4.4979 8.4329 7.0321 8.3170 9.1741 3.8715 8.1937 1.6119 1.7183 5.0122 1.3783 4.0799 2.5681 1.4256 3.2611 2.5212 1.5280 2.0235 9.3385 3.4687 2.6057 7.7894 6.4830 9.6270 1.0901 1.0937 1.0925 1.0641 0.0014 0.0111 0.0126 0.0255 0.0886 0.0672 0.0867 0.1612 0.3719 0.4695 0.4683 0.3917 0.7614 0.6265 0.9012 0.8463 0.7399 0.5354 2.2504 0.8394 0.5760 0.4706 0.8912 0.7614 0.6994 1.1180 0.3566 1.8630 1.3306 1.2984 2.4389 2.1898 2.6209 3.2108 1.4063 3.3328 0.6922 0.8780 2.6000 0.7724 2.4264 1.8623 1.1788 2.7609 2.1883 1.4775 2.0382 10.3420 3.9138 3.3508 11.2153 9.8367 15.5526 6.4208 6.5487 6.5557 7.7551 0.0334 1.2830 0.6503 0.8697 1.4652 0.1385 1.3393 0.1292 0.2326 0.8362 1.0477 0.7641 0.5812 0.1230 2.9355 0.5610 4.2180 2.1957 0.7584 12.7025 2.9306 4.7469 24.8553 18.9665 80.1358 49.3112 46.9799 1.4915 5.8818 375.2944 158.5499 39.4756 46.2097 36.6246 11.9635 161.1462 0.2498 17.9764 28.3321 1.1929 196.2997 104.4340 23.4805 26.1261 112.8005 18.2272 47.6542 5.5704 18.7748 2.4225 2.5122 3.2418 209.6252 0.2879 2.2501 1.7887 47.3827 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.01 -0.06 0.19 -0.02 -0.11 -0.08 0.03 0.15 0.00 -0.08 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