Gaussian 09 GINC-KIMIK2025 CBGUSER 000165347 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 97.5025 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)/rA:16ClNCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18523.inp" -scrdir="/scratch/" chk=000165347.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 000165347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 3 4 5 7 8 6 9 10 11 12 13 14 15 16 1.7697 1.4576 1.4607 1.5193 1.0968 1.0973 1.5193 1.0974 1.0967 1.0943 1.0956 1.0958 1.0955 1.0943 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 2 5 5 7 2 2 2 6 6 9 3 3 3 11 11 12 4 4 4 14 14 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 4 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 111.7351 111.5723 110.7084 111.1794 109.4022 111.5343 108.145 109.0793 107.3683 111.1846 111.4781 109.3439 109.1211 108.1748 107.4098 112.8729 111.5646 109.4555 108.7394 106.6621 107.282 111.5598 112.8754 109.4571 108.7511 107.28 106.6525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 7 8 5 7 8 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 54.9842 174.3612 -67.0046 -179.9959 -60.6189 58.0153 -54.8827 67.124 -174.2625 -179.9947 -57.988 60.6255 -71.6728 51.1232 169.7032 168.2025 -69.0015 49.5784 51.7315 174.5275 -66.8925 -51.0401 71.7696 -169.6157 -174.4057 -51.596 67.0188 69.035 -168.1553 -49.5405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 1830 NPrTT= 8670 LenC2= 1793 LenP2D= 6346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 6.24D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00511 0.00906 0.00975 0.03823 0.04168 0.04700 0.05567 0.05584 0.05626 0.05677 0.05755 0.05777 0.09518 0.09629 0.12901 0.13322 0.15661 0.15824 0.16000 0.16000 0.16000 0.16202 0.16257 0.18292 0.21967 0.25238 0.26337 0.30434 0.32371 0.33978 0.34046 0.34124 0.34151 0.34175 0.34187 0.34320 0.34333 0.34433 0.37047 0.38497 0.41129 RFO step: Lambda=-4.72692430D-07. 1 2 3 0.00239409 0.00000418 0.00000000 0.00000347 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.67744 2.83828 2.83816 2.89652 2.09846 2.10319 2.89655 2.10320 2.09847 2.08386 2.08548 2.08854 2.08548 2.08386 2.08853 1.84649 1.84646 1.94608 1.96104 1.80962 1.95757 1.91012 1.94139 1.87719 1.96103 1.95762 1.80968 1.94134 1.91012 1.87715 1.93767 1.92441 1.92213 1.88998 1.89234 1.89632 1.92440 1.93766 1.92213 1.88998 1.89634 1.89235 1.17052 -3.05194 -1.03182 -3.11340 -1.05267 0.96745 -1.17042 1.03187 3.05200 3.11348 -0.96742 1.05271 -1.19676 0.89784 2.99037 3.08609 -1.10249 0.99004 1.01429 3.10890 -1.08176 -0.89776 1.19683 -2.99029 -3.10882 -1.01423 1.08183 1.10265 -3.08594 -0.98989 -0.00025 -0.00012 -0.00009 0.00002 0.00003 0.00012 0.00001 0.00012 0.00003 0.00003 0.00003 0.00005 0.00003 0.00003 0.00005 0.00002 0.00003 -0.00011 0.00009 -0.00006 -0.00001 -0.00001 -0.00003 0.00002 0.00010 -0.00001 -0.00006 -0.00003 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00004 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00003 0.00018 -0.00002 0.00001 -0.00013 -0.00008 -0.00020 -0.00014 -0.00020 -0.00008 -0.00002 -0.00004 0.00002 -0.00004 -0.00002 0.00002 0.00007 0.00005 0.00017 -0.00013 0.00024 -0.00002 -0.00013 -0.00002 0.00007 -0.00013 -0.00003 0.00024 -0.00002 -0.00012 0.00008 0.00004 0.00011 0.00017 0.00004 -0.00022 -0.00015 0.00011 0.00004 0.00016 0.00004 -0.00014 -0.00022 -0.00013 -0.00020 0.00001 0.00006 -0.00001 0.00020 0.00019 0.00004 0.00026 0.00000 -0.00015 0.00006 0.00147 0.00162 0.00162 0.00133 0.00148 0.00147 0.00134 0.00149 0.00148 -0.00166 -0.00151 -0.00166 -0.00151 -0.00135 -0.00150 -0.00152 -0.00136 -0.00151 -0.00174 -0.00053 -0.00042 -0.00004 0.00003 0.00026 -0.00006 0.00025 0.00002 0.00004 0.00004 0.00011 0.00004 0.00003 0.00011 0.00030 0.00037 -0.00047 0.00042 -0.00026 0.00020 -0.00028 -0.00010 -0.00002 0.00046 0.00018 -0.00033 -0.00006 -0.00032 0.00000 -0.00006 0.00052 -0.00023 0.00008 -0.00028 -0.00003 0.00053 -0.00005 -0.00024 0.00008 -0.00004 -0.00029 0.00130 0.00102 0.00095 0.00168 0.00140 0.00132 -0.00156 -0.00111 -0.00121 -0.00189 -0.00144 -0.00154 0.00290 0.00330 0.00345 0.00315 0.00355 0.00369 0.00341 0.00381 0.00396 -0.00328 -0.00286 -0.00342 -0.00385 -0.00343 -0.00399 -0.00361 -0.00320 -0.00375 -0.00156 -0.00054 -0.00040 -0.00018 -0.00005 0.00006 -0.00019 0.00006 -0.00007 0.00003 0.00000 0.00013 0.00000 0.00002 0.00013 0.00037 0.00042 -0.00030 0.00029 -0.00001 0.00019 -0.00041 -0.00012 0.00005 0.00034 0.00015 -0.00009 -0.00007 -0.00044 0.00008 -0.00002 0.00063 -0.00007 0.00012 -0.00050 -0.00017 0.00064 -0.00002 -0.00008 0.00013 -0.00018 -0.00051 0.00118 0.00082 0.00096 0.00174 0.00139 0.00153 -0.00136 -0.00107 -0.00095 -0.00189 -0.00160 -0.00148 0.00437 0.00492 0.00506 0.00448 0.00503 0.00517 0.00475 0.00530 0.00544 -0.00494 -0.00437 -0.00507 -0.00536 -0.00479 -0.00549 -0.00513 -0.00456 -0.00526 3.67587 2.83774 2.83775 2.89634 2.09841 2.10325 2.89636 2.10326 2.09841 2.08389 2.08548 2.08867 2.08548 2.08388 2.08867 1.84686 1.84688 1.94579 1.96133 1.80960 1.95776 1.90971 1.94127 1.87724 1.96137 1.95777 1.80960 1.94126 1.90968 1.87723 1.93765 1.92504 1.92206 1.89010 1.89183 1.89615 1.92504 1.93764 1.92205 1.89011 1.89616 1.89184 1.17169 -3.05111 -1.03085 -3.11166 -1.05128 0.96897 -1.17178 1.03080 3.05104 3.11159 -0.96902 1.05123 -1.19239 0.90277 2.99544 3.09057 -1.09746 0.99521 1.01904 3.11420 -1.07632 -0.90270 1.19246 -2.99537 -3.11418 -1.01902 1.07634 1.09752 -3.09050 -0.99515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000051 0.008504 0.002394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.143776e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 3 4 5 7 8 6 9 10 11 12 13 14 15 16 1.946 1.502 1.5019 1.5328 1.1105 1.113 1.5328 1.113 1.1105 1.1027 1.1036 1.1052 1.1036 1.1027 1.1052 -DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 3 2 2 2 5 5 7 2 2 2 6 6 9 3 3 3 11 11 12 4 4 4 14 14 15 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 4 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 105.7963 105.7943 111.5024 112.3595 103.6833 112.1605 109.4417 111.2335 107.5552 112.3588 112.1634 103.6871 111.2303 109.442 107.5525 111.0204 110.2608 110.1297 108.288 108.4228 108.6514 110.26 111.0198 110.1298 108.288 108.6522 108.4234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 1 4 4 4 1 1 1 3 3 3 2 2 2 7 7 7 8 8 8 2 2 2 9 9 9 10 10 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 7 8 5 7 8 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 67.0656 -174.8631 -59.1187 -178.3849 -60.3137 55.4307 -67.06 59.1218 174.8665 178.3893 -55.4289 60.3158 -68.5696 51.4427 171.3356 176.82 -63.1678 56.7251 58.1145 178.1267 -61.9803 -51.4377 68.5735 -171.3312 -178.1225 -58.1113 61.984 63.1772 -176.8116 -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 97.5025 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)/rA:16ClNCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.769714 0.000000 2.677098 1.457572 0.000000 2.677009 1.460687 2.400800 0.000000 3.020289 2.456216 1.519316 3.756416 0.000000 3.018400 2.458816 3.755636 1.519290 4.914800 0.000000 3.646114 2.095123 1.096771 2.649215 2.132862 4.056325 0.000000 2.960065 2.121963 1.097300 2.660959 2.145295 4.078186 1.767905 0.000000 2.959848 2.124072 2.660831 1.097387 4.078528 2.145873 3.009045 2.447600 0.000000 3.645816 2.097036 2.649190 1.096686 4.056594 2.133163 2.422300 3.009308 1.768377 0.000000 2.733257 2.847659 2.190504 4.175786 1.094311 5.202222 3.063811 2.470270 4.357391 4.705084 0.000000 3.260768 2.672589 2.175389 4.051169 1.095611 5.010212 2.546977 3.069010 4.618010 4.274197 1.779954 0.000000 4.067358 3.389801 2.149011 4.539847 1.095832 5.825391 2.389943 2.516547 4.757783 4.674021 1.756713 1.764809 0.000000 3.257311 2.673794 4.049379 2.175259 5.008980 1.095548 4.273451 4.616686 3.069286 2.547470 5.361598 4.862000 5.957566 0.000000 2.731832 2.850555 4.175174 2.190482 5.202783 1.094273 4.704879 4.356900 2.470183 3.063935 5.263400 5.363880 6.176046 1.780002 0.000000 4.065870 3.392514 4.539559 2.148960 5.825582 1.095766 4.673972 4.758355 2.518029 2.390129 6.175975 5.958501 6.660600 1.764683 1.756521 0.000000 4.1886411 2.0563159 1.4763313 -9.87797 -9.18103 -7.00867 -6.99222 -6.99173 -0.88338 -0.72707 -0.70434 -0.64114 -0.55444 -0.52931 -0.44313 -0.44138 -0.40192 -0.39873 -0.35836 -0.32917 -0.32200 -0.31971 -0.30796 -0.30131 -0.28095 -0.25974 -0.17280 -0.05018 0.09138 0.10042 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-0.04624 0.04764 -0.02957 -0.02960 -0.19859 0.38339 -0.32580 0.21989 0.09627 1.26123 -0.48122 -0.95668 0.52701 -0.51878 0.02825 -1.38561 0.17271 0.30970 -0.37234 -0.04267 0.02476 -0.26482 0.55439 0.52026 0.33444 0.26037 0.19801 -0.45891 -0.31939 -0.35613 -0.25623 0.63981 0.10681 -0.73634 -0.20640 -0.84690 -0.40599 -0.73790 -0.77122 0.43157 -0.61303 -0.64029 0.18892 1.43824 1.53556 0.59164 -0.58683 0.06367 -1.06205 0.55424 0.33586 -0.06166 0.06957 0.01480 -0.21019 -0.16171 -0.07325 0.04322 -0.09741 0.08736 -0.00987 -0.03276 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74386 1.22399 0.97442 1.01140 1.09822 0.90826 1.80407 1.77995 1.80302 0.22714 0.22964 0.22786 0.94103 0.63020 0.92200 0.97158 0.47615 0.96300 1.15971 0.83048 0.85856 0.83991 0.94095 0.74926 1.23005 0.09799 0.14332 0.43040 1.17430 0.81424 0.73837 0.57602 0.82214 0.89872 0.93175 0.02551 0.14160 0.18876 1.17430 0.81424 0.73835 0.57675 0.82122 0.89844 0.93143 0.02596 0.14187 0.18847 1.17420 0.81433 0.72544 0.67559 0.88199 0.91930 0.92921 0.15121 0.19985 0.22279 1.17420 0.81433 0.72545 0.67556 0.88201 0.91933 0.92928 0.15117 0.19976 0.22284 0.51583 0.25499 0.51909 0.27713 0.51902 0.27696 0.51593 0.25505 0.51252 0.25378 0.51112 0.25134 0.51411 0.27691 0.51112 0.25120 0.51253 0.25372 0.51412 0.27683 0.0032 -1.8798 0.9561 2.1090 -42.5164 -44.4588 -46.5667 0.0005 0.0013 0.1896 1.9976 0.0552 -2.0527 0.0005 0.0013 0.1896 0.0098 -28.8565 -4.6867 -0.0012 -11.3932 -1.6844 0.0012 -8.9441 -1.1248 0.0006 -734.7714 -305.9511 -88.6052 -0.0412 -0.0021 -0.0061 2.8725 0.0161 -5.5740 -172.4120 -139.0114 -71.3105 -0.8165 0.0057 -0.0099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97.5025 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)/rA:16ClNCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.946016 0.000000 2.762995 1.501954 0.000000 2.762911 1.501888 2.482981 0.000000 3.206896 2.521273 1.532773 3.855926 0.000000 3.206717 2.521220 3.855950 1.532787 5.041860 0.000000 3.736189 2.068348 1.110457 2.642586 2.171537 4.048695 0.000000 2.932130 2.180737 1.112958 2.737276 2.196298 4.186026 1.793695 0.000000 2.932104 2.180720 2.737290 1.112965 4.186050 2.196277 3.008368 2.518760 0.000000 3.736162 2.068348 2.642650 1.110464 4.048713 2.171559 2.315888 3.008432 1.793675 0.000000 2.804189 2.862273 2.185859 4.240728 1.102730 5.294451 3.096608 2.538320 4.454142 4.680416 0.000000 3.571788 2.718510 2.176888 4.124804 1.103587 5.113101 2.531569 3.109367 4.703228 4.225888 1.788202 0.000000 4.208324 3.468259 2.176434 4.650179 1.105208 5.959232 2.488344 2.550762 4.861799 4.684325 1.791036 1.794304 0.000000 3.571524 2.718421 4.124822 2.176891 5.113060 1.103588 4.225903 4.703200 3.109349 2.531642 5.430520 4.943749 6.069858 0.000000 2.804002 2.862254 4.240746 2.185867 5.294484 1.102733 4.680393 4.454070 2.538261 3.096622 5.318548 5.430646 6.275400 1.788204 0.000000 4.208176 3.468195 4.650194 2.176447 5.959218 1.105205 4.684277 4.861793 2.550758 2.488311 6.275381 6.069853 6.801236 1.794310 1.791043 0.000000 3.7273134 1.9398847 1.3821290 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1830 NPrTT= 8670 LenC2= 1791 LenP2D= 6289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 6.64D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -672.626861206196 -672.680531440219 -0.053670234023 -672.792191932626 -0.111660492407 -672.790918207749 0.001273724877 -672.799352849415 -0.008434641666 -672.800062436179 -0.000709586764 -672.800072623127 -0.000010186948 -672.800080443206 -0.000007820079 -672.800080483847 -0.000000040640 -672.800080512426 -0.000000028580 -672.800080529680 -0.000000017254 -672.800080531370 -0.000000001690 -672.800080531389 -0.000000000020 -672.800080531393 -0.000000000004 -672.800080531 14 6.708302173813e+02 -2.221562046231e+03 5.611022808478e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25666535e-03 -7.39586100e-01 3.76166743e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000114341 0.042148995 0.014968056 0.001619216 -0.047003779 -0.029458753 -0.018415840 0.010091195 0.001007872 0.017074108 0.010590754 0.000437382 -0.012647598 -0.002983420 -0.000698548 0.012485529 -0.002961306 -0.000667740 0.007258791 -0.004692068 -0.004580333 -0.000426214 -0.002415360 0.013792810 0.000361983 -0.002364220 0.013635527 -0.007233327 -0.004730163 -0.004560280 0.001479260 0.005202447 0.001668179 0.002391947 0.001170670 -0.005029672 -0.006077027 -0.004200804 0.001441412 -0.002388269 0.001189436 -0.005056990 -0.001469297 0.005216627 0.001661717 0.006101079 -0.004259004 0.001439360 0.047003779 0.012147648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.813954809944 -672.813979856424 -0.000025046480 -672.813979291167 0.000000565257 -672.813979996071 -0.000000704904 -672.813980016539 -0.000000020467 -672.813980017959 -0.000000001420 -672.813980018039 -0.000000000080 -672.813980018043 -0.000000000004 -672.813980018 8 6.703437598820e+02 -2.200319450750e+03 5.508711217248e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 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 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 -100.687630 -14.053266 -9.935466 -9.935454 -9.885647 -9.885640 -9.165146 -6.992279 -6.977075 -6.976671 -0.851136 -0.708545 -0.700524 -0.641816 -0.556202 -0.528364 -0.439012 -0.431040 -0.400122 -0.382380 -0.356238 -0.331981 -0.325003 -0.314995 -0.312140 -0.304113 -0.264309 -0.251562 -0.196228 -0.094520 0.080206 0.092803 0.098011 0.112140 0.130674 0.155475 0.156286 0.160297 0.171508 0.183591 0.189800 0.192878 0.197409 0.206216 0.250154 0.271743 0.277816 0.281826 0.300148 0.310145 0.331833 0.336293 0.366974 0.411133 0.465077 0.498319 0.570094 0.581106 0.682146 0.706138 0.713645 0.768794 0.793791 0.858879 0.917446 0.950212 0.960157 0.983628 1.021105 1.078085 1.086308 1.112251 1.131246 1.141126 1.157620 1.195527 1.266834 1.426702 5.894141 5.944266 5.955487 8.655242 22.488537 22.553721 22.621345 22.637214 31.438364 217.517323 137.017277 22.050712 15.957859 15.959064 15.956461 15.957108 21.399778 20.480015 20.498746 20.499666 1.863208 2.899733 1.407030 1.590747 1.453168 1.544290 1.121842 1.193339 0.947254 1.354598 1.205651 1.184548 1.142353 1.410250 1.446667 1.090418 2.133413 2.388075 2.018609 2.705395 1.203495 1.191260 1.464253 1.270258 1.047690 1.012772 1.172729 0.947019 1.160723 0.941924 1.388354 1.218358 1.214378 1.204069 1.290005 1.449441 1.191163 1.261274 1.483930 1.342566 2.309982 2.019008 1.335472 2.985907 2.647619 1.742653 2.606516 2.451674 2.885848 2.331171 2.868906 3.004355 2.668821 3.037435 3.089840 3.286710 3.089157 2.918105 2.553353 2.581029 2.628823 2.530771 2.945431 2.637535 2.563928 3.119889 2.565638 3.647528 16.519547 16.564522 16.509228 34.728496 57.403288 57.412507 57.381753 57.381496 80.068641 561.691452 6.703437598820D+02 PT240.500S 2017-09-11T05:09:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N C C C C H H H H H H H H H H 0.064207 -0.280630 -0.311408 -0.311036 -0.693915 -0.693937 0.229181 0.203787 0.204029 0.229024 0.233697 0.237539 0.208984 0.237681 0.233746 0.209051 0.00000 -9.88564 -9.16515 -6.99228 -6.97708 -6.97667 -0.85114 -0.70855 -0.70052 -0.64182 -0.55620 -0.52836 -0.43901 -0.43104 -0.40012 -0.38238 -0.35624 -0.33198 -0.32500 -0.31500 -0.31214 -0.30411 -0.26431 -0.25156 -0.19623 -0.09452 0.08021 0.09280 0.09801 0.11214 0.13067 0.15548 0.15629 0.16030 0.17151 0.18359 0.18980 0.19288 0.19741 0.20622 0.25015 0.27174 0.27782 0.28183 0.30015 0.31015 0.33183 0.33629 0.36697 0.41113 0.46508 0.49832 0.57009 0.58111 0.68215 0.70614 0.71365 0.76879 0.79379 0.85888 0.91745 0.95021 0.96016 0.98363 1.02111 1.07808 1.08631 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1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74387 1.22398 0.97463 1.01186 1.09326 0.92691 1.80326 1.78331 1.79934 0.22773 0.22999 0.22852 0.92435 0.66126 0.86995 0.99835 0.62872 0.92768 1.16019 0.83001 0.89647 0.89645 0.92112 0.72037 1.11907 0.07218 0.18915 0.39194 1.17438 0.81423 0.73900 0.60153 0.81332 0.87903 0.92530 0.02486 0.14111 0.19986 1.17438 0.81423 0.73900 0.60152 0.81335 0.87901 0.92533 0.02487 0.14110 0.19987 1.17423 0.81436 0.72564 0.68232 0.87080 0.91964 0.92383 0.14420 0.20357 0.21161 1.17423 0.81436 0.72564 0.68232 0.87080 0.91964 0.92382 0.14421 0.20358 0.21160 0.51035 0.27120 0.51036 0.27373 0.51036 0.27374 0.51034 0.27120 0.50774 0.25453 0.50805 0.26094 0.50909 0.28422 0.50805 0.26094 0.50774 0.25454 0.50909 0.28422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N C C C C H H H H H H H H H H -0.056960 -0.196930 -0.312639 -0.312661 -0.670190 -0.670191 0.218455 0.215907 0.215900 0.218460 0.237723 0.231019 0.206684 0.231020 0.237722 0.206682 0.00000 -1.40771300e-04 -1.02075006e+00 2.94962494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -2.5945 0.7497 2.7006 -41.9201 -45.5882 -46.4315 -0.0003 -0.0006 -0.0974 2.7265 -0.9416 -1.7849 -0.0003 -0.0006 -0.0974 -0.0035 -34.0934 -15.5104 0.0001 -12.6935 -5.0279 -0.0006 -10.7745 -4.7171 0.0004 -759.0087 -334.1546 -109.1980 0.0124 0.0367 0.0134 -18.8139 0.0394 -28.4778 -182.1283 -147.9211 -77.0403 -9.6722 0.0137 0.0050 0 -672.81398 5.903E-9 6.95E-5 2.027085,-0.7000767,-1.3270083,-0.0002026,-0.0004659,-0.0723939 C01 [X(C4H10Cl1N1)] -0.0001408 -1.0207501 0.2949625 @ -0.000005054 -0.000230362 -0.000114368 -0.000021299 0.000128965 0.000140933 0.000103268 0.000139186 -0.000072352 -0.000071195 0.000125975 -0.000059171 0.000033758 -0.000040435 -0.000059749 -0.000037861 -0.000042492 -0.000060183 0.000048121 -0.000018363 -0.000021557 -0.000031632 -0.000011141 0.000125700 0.000028623 -0.000009954 0.000124006 -0.000049757 -0.000013105 -0.000024741 0.000005614 0.000030441 -0.000009397 -0.000031057 -0.000024904 -0.000033885 -0.000031854 -0.000017607 0.000054530 0.000032389 -0.000025332 -0.000033818 -0.000005310 0.000027412 -0.000010471 0.000033245 -0.000018284 0.000054524 97.5025 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)/rA:16ClNCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000165347 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H10ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 97.5025 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)/rA:16ClNCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18924.inp" -scrdir="/scratch/" chk=000165347-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 000165347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000426 0.000093 0.026094 0.009758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.287206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 306.2905641501 88 196 88 29 29 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97.5025 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)/rA:16ClNCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.946017 0.000000 2.762996 1.501955 0.000000 2.762911 1.501888 2.482982 0.000000 3.206896 2.521273 1.532772 3.855926 0.000000 3.206717 2.521220 3.855951 1.532787 5.041860 0.000000 3.736189 2.068348 1.110457 2.642586 2.171537 4.048696 0.000000 2.932130 2.180738 1.112958 2.737276 2.196298 4.186026 1.793696 0.000000 2.932104 2.180720 2.737291 1.112965 4.186050 2.196277 3.008369 2.518760 0.000000 3.736162 2.068348 2.642651 1.110463 4.048713 2.171559 2.315889 3.008433 1.793675 0.000000 2.804189 2.862273 2.185859 4.240728 1.102730 5.294451 3.096608 2.538320 4.454142 4.680416 0.000000 3.571788 2.718510 2.176888 4.124805 1.103586 5.113102 2.531570 3.109367 4.703229 4.225889 1.788201 0.000000 4.208325 3.468260 2.176434 4.650180 1.105208 5.959233 2.488345 2.550763 4.861799 4.684326 1.791036 1.794304 0.000000 3.571524 2.718421 4.124822 2.176891 5.113059 1.103588 4.225904 4.703200 3.109349 2.531641 5.430519 4.943749 6.069858 0.000000 2.804002 2.862254 4.240747 2.185867 5.294484 1.102733 4.680393 4.454070 2.538261 3.096622 5.318547 5.430647 6.275400 1.788204 0.000000 4.208176 3.468195 4.650195 2.176447 5.959218 1.105205 4.684278 4.861793 2.550758 2.488310 6.275380 6.069853 6.801237 1.794310 1.791043 0.000000 C4H10ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97.5025 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)/rA:16ClNCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 3.7273125 1.9398845 1.3821288 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= 1830 NPrTT= 8670 LenC2= 1791 LenP2D= 6289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 6.64D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -672.654476356657 -672.699918956581 -0.045442599924 -672.797382016418 -0.097463059837 -672.789500580602 0.007881435815 -672.812593903561 -0.023093322959 -672.813961331884 -0.001367428323 -672.813983055054 -0.000021723169 -672.813984464398 -0.000001409344 -672.813946676974 0.000037787425 -672.813946731607 -0.000000054633 -672.813946722652 0.000000008955 -672.813946733060 -0.000000010408 -672.813946733264 -0.000000000204 -672.813946733267 -0.000000000003 -672.813946733277 -0.000000000010 -672.813946733 15 6.703439323071e+02 -2.200319763554e+03 5.508713203633e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623850. IVT= 43018 IEndB= 43018 NGot= 939524096 MDV= 931811593 LenX= 931811593 LenY= 931803408 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= 3916 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8612337. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.35D-15 1.96D-09 XBig12= 1.40D+02 5.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.35D-15 1.96D-09 XBig12= 3.66D+01 1.25D+00. 48 vectors produced by pass 2 Test12= 3.35D-15 1.96D-09 XBig12= 1.40D-01 6.45D-02. 48 vectors produced by pass 3 Test12= 3.35D-15 1.96D-09 XBig12= 1.94D-05 8.66D-04. 20 vectors produced by pass 4 Test12= 3.35D-15 1.96D-09 XBig12= 1.45D-09 4.87D-06. 3 vectors produced by pass 5 Test12= 3.35D-15 1.96D-09 XBig12= 1.43D-13 7.06D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 215 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.407 -0.001 71.004 0.000 -0.014 46.976 91.208 -0.004 147.858 0.000 -5.716 74.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT219.400S 2017-09-11T05:10:23.000+02:00 -100.68762 -14.05326 -9.93546 -9.93545 -9.88565 -9.88564 -9.16514 -6.99227 -6.97706 -6.97666 -0.85113 -0.70854 -0.70052 -0.64181 -0.55620 -0.52836 -0.43901 -0.43104 -0.40012 -0.38238 -0.35624 -0.33198 -0.32500 -0.31499 -0.31214 -0.30411 -0.26430 -0.25156 -0.19622 -0.09451 0.08021 0.09280 0.09801 0.11214 0.13067 0.15547 0.15629 0.16029 0.17151 0.18359 0.18980 0.19288 0.19741 0.20621 0.25015 0.27174 0.27784 0.28182 0.30014 0.31014 0.33184 0.33629 0.36698 0.41113 0.46508 0.49832 0.57012 0.58114 0.68218 0.70615 0.71361 0.76882 0.79380 0.85888 0.91745 0.95024 0.96016 0.98364 1.02111 1.07808 1.08630 1.11225 1.13125 1.14113 1.15763 1.19552 1.26683 1.42670 5.89414 5.94430 5.95545 8.65527 22.48854 22.55373 22.62135 22.63722 31.43837 217.51734 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl N C C C C H H H H H H H H H H -0.056950 -0.196983 -0.312592 -0.312615 -0.670217 -0.670218 0.218455 0.215899 0.215892 0.218460 0.237727 0.231021 0.206687 0.231021 0.237726 0.206686 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl N C C C C -0.056950 -0.196983 0.121762 0.121738 0.005218 0.005215 0.00000 1.08983426e-04 -9.40257265e-01 -4.94742284e-01 7.04074470e+01 -6.54311520e-04 7.10039984e+01 -8.09544461e-05 -1.40166303e-02 4.69763282e+01 -21.3032 -11.5378 -0.0023 -0.0020 0.0002 7.9098 97.6130 118.1839 189.7477 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 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 97.6047 118.1830 189.7454 205.6156 221.3757 253.7897 344.4634 415.3542 457.9739 490.5187 785.9561 803.7211 822.7632 923.6372 1028.6152 1048.0246 1079.2604 1123.1191 1134.6023 1138.1631 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