Gaussian 09 GINC-KIMIK2068 CBGUSER 000080785 EM64L-G09RevD.01 11-Jun-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 193.54349999999994 0 1 AuxInfo=1/0/N:13,10,11,9,12,6,7,8,1,5,3,4,2/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3s4;;s5;s2s7;s6s7;s6;s8s10;s1s6;s2;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1076.inp" -scrdir="/scratch/" chk=000080785.chk nprocshared=4 mem=3GB #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 000080785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 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 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 2 3 4 5 6 6 6 7 7 8 9 10 10 11 12 12 13 13 13 12 8 13 5 5 7 9 10 12 8 9 11 14 11 15 16 17 18 19 20 21 1.7779 1.3635 1.4257 1.2536 1.2537 1.4224 1.3949 1.3948 1.4914 1.3948 1.3948 1.3948 1.0877 1.3948 1.0869 1.0866 1.0952 1.0952 1.0945 1.0951 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 9 9 10 5 5 8 2 2 7 6 6 7 6 6 11 8 8 10 1 1 1 6 6 17 2 2 2 19 19 20 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 4 7 7 10 12 12 8 9 9 7 11 11 7 14 14 11 15 15 10 16 16 6 17 18 17 18 18 19 20 21 20 21 21 116.982 122.2177 118.8897 118.8926 119.9909 120.0391 119.9701 120.7464 119.2545 119.9991 121.0762 118.9206 120.0032 120.0032 118.5296 121.4671 120.0099 120.7151 119.275 119.9937 120.4219 119.5844 110.7049 108.1039 108.0705 111.3608 111.2855 107.157 109.4718 112.113 108.3773 109.4208 108.5576 108.8281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 3 3 4 4 10 10 12 12 9 9 12 12 9 9 9 10 10 10 5 5 9 9 5 5 8 8 2 2 7 7 6 6 15 15 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 7 11 19 20 21 8 9 8 9 7 14 7 14 11 15 11 15 1 17 18 1 17 18 2 11 2 11 6 14 6 14 10 16 10 16 8 16 8 16 90.0082 -90.0066 79.9462 -41.6775 -161.8139 179.9936 0.0054 -0.0309 179.9809 -0.0128 179.8982 179.9881 -0.1009 0.0134 -179.9044 -179.9875 0.0948 90.0119 -30.2878 -149.7805 -89.9872 149.713 30.2204 0.0109 -179.9742 179.9989 0.0139 179.9874 0.0791 -0.0009 -179.9092 -179.9987 -0.061 -0.0133 179.9244 -0.0004 -179.9385 179.9186 -0.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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= 4851 NPrTT= 24606 LenC2= 4443 LenP2D= 15263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.68D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00846 0.01026 0.01494 0.01640 0.01986 0.02152 0.02157 0.02158 0.02160 0.02168 0.02474 0.04758 0.06107 0.07339 0.09581 0.10234 0.10984 0.13732 0.15917 0.15930 0.16000 0.16005 0.16022 0.16248 0.16435 0.20395 0.22295 0.22524 0.23714 0.24734 0.24985 0.25153 0.25565 0.27066 0.29618 0.33458 0.34218 0.34250 0.34302 0.34424 0.34541 0.35094 0.35193 0.35216 0.38514 0.41142 0.41946 0.43192 0.45262 0.46403 0.46735 0.50483 0.51438 0.76287 0.78237 0.80817 RFO step: Lambda=-2.51535938D-07. 1 2 3 0.00156248 0.00000252 0.00000000 0.00000127 0.00000010 0.00000010 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 3.62233 2.63270 2.80314 2.44470 2.43972 2.80007 2.66112 2.68734 2.83366 2.70685 2.67498 2.68483 2.06784 2.65192 2.07071 2.06764 2.07611 2.07733 2.09109 2.08083 2.07753 2.07084 2.15037 2.05408 2.07869 2.06714 2.10531 2.11065 2.15262 2.02420 2.10522 2.20740 2.02284 2.04829 2.11534 2.11473 2.05299 2.10451 2.08755 2.09111 2.12515 2.04083 2.11721 1.93864 1.82081 1.80888 1.97395 1.97476 1.93359 1.91262 1.93357 1.82541 1.94304 1.92352 1.92230 1.36334 -1.88517 1.04461 -1.10611 3.10638 2.90406 -0.18640 -0.22836 2.96437 -0.02650 3.09685 3.12883 -0.03101 0.01973 -3.11658 -3.13564 0.01124 1.71451 -0.32601 -2.54270 -1.41300 2.82966 0.61297 -0.02661 -3.05992 3.06156 0.02826 3.09422 -0.02975 0.00227 -3.12170 -3.08009 0.05984 -0.03526 3.10467 0.01165 -3.12821 -3.13523 0.00809 0.00012 0.00000 0.00011 -0.00014 -0.00023 0.00005 0.00001 0.00000 -0.00002 -0.00008 0.00002 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00008 0.00005 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00059 0.00016 0.00059 -0.00008 -0.00043 0.00032 0.00000 -0.00002 -0.00011 -0.00032 -0.00001 0.00013 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00007 -0.00003 -0.00004 -0.00035 0.00019 -0.00013 -0.00006 0.00003 -0.00004 0.00001 -0.00018 -0.00002 0.00022 0.00002 -0.00002 -0.00004 -0.00016 0.00023 -0.00007 0.00005 -0.00002 -0.00003 -0.00007 0.00019 -0.00012 -0.00022 -0.00016 -0.00019 0.00020 0.00017 0.00013 -0.00019 -0.00017 -0.00020 0.00026 0.00012 0.00014 0.00186 0.00140 -0.00036 -0.00045 -0.00041 0.00086 0.00017 0.00057 -0.00012 0.00045 0.00057 0.00031 0.00043 -0.00064 -0.00045 -0.00050 -0.00030 0.00046 0.00068 0.00018 0.00031 0.00053 0.00004 -0.00192 -0.00145 -0.00121 -0.00074 0.00091 0.00078 0.00025 0.00013 0.00097 0.00064 0.00055 0.00022 0.00014 0.00048 -0.00006 0.00028 0.00007 0.00000 0.00000 -0.00008 -0.00010 0.00013 0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00031 -0.00005 -0.00007 0.00012 0.00003 0.00000 -0.00003 0.00000 0.00010 -0.00008 -0.00046 0.00036 0.00011 0.00002 -0.00018 0.00016 -0.00004 0.00000 0.00004 -0.00003 0.00006 -0.00003 0.00001 -0.00003 -0.00004 0.00000 0.00011 -0.00007 0.00022 -0.00032 0.00009 -0.00006 -0.00002 0.00010 0.00180 0.00195 -0.00055 -0.00041 -0.00041 -0.00072 -0.00103 -0.00087 -0.00117 -0.00029 0.00014 -0.00029 0.00014 0.00015 0.00006 0.00015 0.00006 0.00011 0.00013 0.00014 0.00011 0.00013 0.00014 -0.00053 -0.00070 -0.00020 -0.00037 0.00072 0.00030 0.00042 0.00000 0.00013 -0.00003 0.00023 0.00007 -0.00013 0.00004 -0.00004 0.00013 0.00066 0.00017 0.00058 -0.00015 -0.00052 0.00045 0.00001 -0.00002 -0.00010 -0.00037 -0.00001 0.00010 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00007 -0.00001 -0.00001 -0.00067 0.00015 -0.00020 0.00006 0.00006 -0.00004 -0.00001 -0.00018 0.00008 0.00014 -0.00044 0.00035 0.00007 -0.00013 0.00005 0.00009 0.00000 -0.00002 0.00002 -0.00010 0.00025 -0.00014 -0.00021 -0.00019 -0.00023 0.00020 0.00028 0.00006 0.00003 -0.00049 -0.00011 0.00020 0.00010 0.00024 0.00366 0.00335 -0.00091 -0.00085 -0.00083 0.00014 -0.00085 -0.00030 -0.00129 0.00016 0.00071 0.00002 0.00057 -0.00050 -0.00039 -0.00036 -0.00025 0.00057 0.00081 0.00032 0.00042 0.00067 0.00017 -0.00245 -0.00215 -0.00141 -0.00112 0.00162 0.00109 0.00067 0.00013 0.00110 0.00061 0.00079 0.00030 0.00001 0.00052 -0.00010 0.00041 3.62299 2.63287 2.80373 2.44455 2.43920 2.80052 2.66113 2.68733 2.83355 2.70648 2.67497 2.68493 2.06782 2.65193 2.07070 2.06762 2.07609 2.07732 2.09103 2.08082 2.07752 2.07018 2.15052 2.05388 2.07875 2.06720 2.10527 2.11064 2.15244 2.02429 2.10536 2.20696 2.02318 2.04836 2.11520 2.11478 2.05308 2.10452 2.08753 2.09113 2.12505 2.04107 2.11706 1.93844 1.82062 1.80866 1.97415 1.97503 1.93365 1.91266 1.93308 1.82531 1.94324 1.92362 1.92253 1.36699 -1.88181 1.04370 -1.10697 3.10555 2.90420 -0.18725 -0.22866 2.96308 -0.02634 3.09756 3.12884 -0.03044 0.01924 -3.11697 -3.13600 0.01099 1.71508 -0.32520 -2.54238 -1.41258 2.83033 0.61314 -0.02906 -3.06207 3.06015 0.02714 3.09584 -0.02867 0.00294 -3.12157 -3.07900 0.06045 -0.03448 3.10497 0.01167 -3.12769 -3.13533 0.00850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000039 0.005019 0.001564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.683377e-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 2 3 4 5 6 6 6 7 7 8 9 10 10 11 12 12 13 13 13 12 8 13 5 5 7 9 10 12 8 9 11 14 11 15 16 17 18 19 20 21 1.9169 1.3932 1.4834 1.2937 1.291 1.4817 1.4082 1.4221 1.4995 1.4324 1.4155 1.4207 1.0943 1.4033 1.0958 1.0941 1.0986 1.0993 1.1066 1.1011 1.0994 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 8 3 3 4 9 9 10 5 5 8 2 2 7 6 6 7 6 6 11 8 8 10 1 1 1 6 6 17 2 2 2 19 19 20 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 4 7 7 10 12 12 8 9 9 7 11 11 7 14 14 11 15 15 10 16 16 6 17 18 17 18 18 19 20 21 20 21 21 118.6505 123.2073 117.6901 119.1004 118.4385 120.6252 120.9315 123.336 115.9782 120.6204 126.4746 115.9001 117.3586 121.1998 121.1649 117.6274 120.5798 119.6075 119.812 121.7621 116.9308 121.307 111.0761 104.3247 103.6414 113.0991 113.1452 110.7865 109.5853 110.7853 104.5886 111.3278 110.2095 110.1396 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 8 8 8 3 3 4 4 10 10 12 12 9 9 12 12 9 9 9 10 10 10 5 5 9 9 5 5 8 8 2 2 7 7 6 6 15 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 8 8 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 7 11 19 20 21 8 9 8 9 7 14 7 14 11 15 11 15 1 17 18 1 17 18 2 11 2 11 6 14 6 14 10 16 10 16 8 16 8 78.1134 -108.0122 59.8515 -63.3757 177.9822 166.3904 -10.6797 -13.0842 169.8457 -1.5183 177.4363 179.2686 -1.7768 1.1306 -178.5668 -179.6588 0.6438 98.2343 -18.679 -145.6861 -80.9591 162.1277 35.1205 -1.5249 -175.3203 175.4144 1.619 177.2857 -1.7047 0.13 -178.8604 -176.4764 3.4287 -2.0205 177.8846 0.6677 -179.2332 -179.6355 -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 0 193.54349999999994 AuxInfo=1/0/N:13,10,11,9,12,6,7,8,1,5,3,4,2/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3s4;;s5;s2s7;s6s7;s6;s8s10;s1s6;s2;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.489922 0.000000 5.757546 4.078799 0.000000 6.833233 2.469163 2.195239 0.000000 5.731841 2.826326 1.253635 1.253664 0.000000 2.694471 4.153079 4.106758 4.721115 3.710411 0.000000 4.687607 2.401674 2.306002 2.306060 1.422359 2.416025 0.000000 5.183910 1.363496 3.575905 2.743045 2.448915 2.789746 1.394826 0.000000 3.488189 3.669069 2.712284 3.563668 2.430578 1.394915 1.394826 2.415899 0.000000 3.486980 3.652127 4.932912 4.949114 4.211886 1.394807 2.789606 2.415860 2.415859 0.000000 4.686759 2.375739 4.721832 4.136729 3.722372 2.416034 2.415955 1.394833 2.789704 1.394850 0.000000 1.777931 5.644425 5.043501 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22405 0.97379 1.01214 1.08302 0.92166 1.79799 1.80227 1.78826 0.22796 0.22746 0.22836 0.86005 0.91645 0.74120 0.87074 0.94048 0.63197 1.13216 0.85958 0.93131 0.88963 1.01315 1.35837 1.11633 0.16348 0.43456 0.34819 1.13266 0.85889 0.98460 0.91884 1.33310 0.94279 1.04780 0.41940 0.20322 0.36041 1.13267 0.85886 0.98587 0.92822 0.93424 1.36123 1.02525 0.19234 0.40514 0.35032 1.15951 0.83051 0.89655 0.58683 0.99401 0.99507 0.98526 0.11641 0.12093 0.29373 1.17433 0.81399 0.75695 0.33793 0.90154 0.92331 0.79315 -0.21285 -0.26073 0.20105 1.17422 0.81386 0.76488 0.30602 0.88894 0.87730 0.87549 -0.07633 -0.07273 0.20896 1.17437 0.81388 0.77588 0.27872 0.82664 0.94331 0.79855 -0.03002 -0.02374 0.17113 1.17434 0.81392 0.75414 0.57886 0.91058 0.96961 0.75502 0.13090 0.20198 0.20948 1.17439 0.81398 0.75851 0.54632 0.93645 0.93759 0.74673 0.12781 0.09682 0.21816 1.17433 0.81402 0.75465 0.53076 0.91868 0.94551 0.77903 0.02547 0.16109 0.23359 1.17425 0.81410 0.72066 0.88686 0.87880 0.98214 0.81952 0.12387 0.31452 0.11334 1.17431 0.81431 0.74972 0.66864 0.89011 0.95679 0.81065 0.16769 0.17470 0.12678 0.50902 0.19154 0.51786 0.22731 0.51348 0.22075 0.51253 0.20833 0.51285 0.21380 0.51938 0.26462 0.51725 0.26143 0.51508 0.22915 1.8379 4.4858 3.2758 5.8507 -86.7610 -82.8900 -81.9559 -5.4722 1.3323 1.1824 -2.8921 0.9790 1.9131 -5.4722 1.3323 1.1824 -113.7260 43.4824 8.6041 -13.7714 33.0531 39.4204 -27.7832 -5.2864 4.6697 -6.9525 -3024.1657 -936.5299 -201.5363 36.9836 110.7337 33.4098 -9.1043 65.0142 -10.7774 -631.3440 -505.0319 -188.7095 4.5653 22.5228 23.3301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:13,10,11,9,12,6,7,8,1,5,3,4,2/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3s4;;s5;s2s7;s6s7;s6;s8s10;s1s6;s2;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.676483 0.000000 5.867481 4.342045 0.000000 7.144054 2.809752 2.273732 0.000000 5.957168 3.077289 1.293682 1.291046 0.000000 2.826676 4.261906 4.116255 4.841241 3.773232 0.000000 4.905240 2.522955 2.377113 2.392293 1.481734 2.460083 0.000000 5.379647 1.393167 3.694104 2.909681 2.565168 2.874754 1.432404 0.000000 3.705988 3.788067 2.715238 3.628907 2.456986 1.408202 1.415540 2.474079 0.000000 3.539296 3.693378 4.973311 5.104809 4.296611 1.422081 2.819171 2.467166 2.431597 0.000000 4.764435 2.385080 4.798682 4.321454 3.827027 2.454015 2.437374 1.420750 2.806882 1.403335 0.000000 1.916852 5.760836 5.022927 6.148152 4.978998 1.499506 3.833624 4.374211 2.526449 2.542245 3.830322 0.000000 7.837416 1.483359 4.841332 2.917134 3.562143 5.200254 3.337801 2.474462 4.631190 4.692046 3.432534 6.669275 0.000000 3.828196 4.668234 2.309329 3.874196 2.597654 2.185247 2.153535 3.447479 1.094255 3.436758 3.900243 2.761361 5.412538 0.000000 3.511971 4.552260 6.037315 6.184052 5.391830 2.182381 3.914886 3.453753 3.426062 1.095774 2.167731 2.754518 5.524131 4.349380 0.000000 5.527304 2.540936 5.767132 4.990775 4.705144 3.453485 3.417430 2.150305 3.900657 2.182254 1.094149 4.722095 3.488381 4.993558 2.516714 0.000000 2.433803 6.295728 4.778021 6.211100 4.980223 2.179023 4.083796 4.908285 2.679707 3.455315 4.619116 1.098632 7.094949 2.480002 3.800110 5.590805 0.000000 2.424181 6.261590 5.984547 6.932659 5.832904 2.180082 4.590592 4.908218 3.395659 2.753519 4.124168 1.099277 7.087789 3.737490 2.583682 4.858658 1.809032 0.000000 7.898598 2.127268 5.478485 3.778399 4.227226 5.183306 3.736317 2.768233 4.837849 4.539854 3.352188 6.586695 1.106559 5.685901 5.242776 3.273471 7.056804 6.840852 0.000000 7.990180 2.138245 4.214342 2.201967 3.018748 5.313797 3.192796 2.808677 4.499916 5.091907 3.995121 6.735295 1.101127 5.097863 6.027619 4.293448 6.994259 7.239929 1.822984 0.000000 8.702000 2.056817 5.608585 3.500321 4.347085 6.163237 4.262290 3.335107 5.603021 5.562210 4.219388 7.650583 1.099379 6.378548 6.336835 4.075093 8.115967 8.074276 1.809313 1.804086 0.000000 1.2266191 0.3839744 0.3088052 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= 150 150 150 150 150 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 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= 4851 NPrTT= 24606 LenC2= 4416 LenP2D= 15074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.15D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1048.88308868898 -1048.83528171402 0.047806974960 -1049.12526861222 -0.289986898201 -1048.91148258905 0.213786023176 -1049.16369565361 -0.252213064563 -1049.19104708332 -0.027351429706 -1049.19219049146 -0.001143408145 -1049.19238588798 -0.000195396520 -1049.19240540169 -0.000019513711 -1049.19240659543 -0.000001193740 -1049.19243648152 -0.000029886092 -1049.19243656900 -0.000000087472 -1049.19243651279 0.000000056203 -1049.19243663518 -0.000000122390 -1049.19243663961 -0.000000004427 -1049.19243664311 -0.000000003502 -1049.19243664320 -0.000000000084 -1049.19243664318 0.000000000014 -1049.19243664 18 1.046375268758e+03 -4.221125053815e+03 1.250575936929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23077264e-01 1.76483287e+00 1.28878098e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.025934991 -0.009854208 -0.036237781 -0.004520205 0.012856021 -0.027965528 0.022242336 -0.049792812 0.009709431 -0.048927347 0.006031477 -0.008183718 -0.001555048 0.002589166 -0.000508514 0.007747807 -0.006107994 0.006824887 0.019909427 0.002866249 0.003893811 -0.006376328 0.013072021 0.000170435 0.009209501 -0.007327845 0.001910926 -0.002247664 0.012537260 -0.003107949 0.009399541 0.009678813 -0.000862973 -0.013630440 0.005499327 0.035123071 -0.014177962 0.005922811 0.012642333 -0.004126127 -0.005444172 -0.000423908 0.005297608 0.003202771 0.000567703 -0.005115647 0.003483317 -0.001660903 0.000448266 -0.004615406 0.000711729 0.002549476 0.003932899 0.000138851 0.001258675 0.008696019 0.005217001 -0.000120855 -0.005262214 0.005514539 -0.003200005 -0.001963500 -0.003473444 0.049792812 0.013860145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.21636454214 -1049.21639695586 -0.000032413724 -1049.21639653669 0.000000419167 -1049.21639727928 -0.000000742586 -1049.21639727207 0.000000007209 -1049.21639732179 -0.000000049717 -1049.21639733262 -0.000000010833 -1049.21639733269 -0.000000000075 -1049.21639733274 -0.000000000041 -1049.21639733273 0.000000000006 -1049.21639733 10 1.045281649560e+03 -4.170434045748e+03 1.225994524890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 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 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 -100.693790 -18.806847 -18.805569 -18.805162 -14.219238 -10.010615 -9.990862 -9.976478 -9.956695 -9.956102 -9.950212 -9.949940 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22402 0.97414 1.01240 1.08242 0.93173 1.79692 1.80258 1.78753 0.22851 0.22791 0.22907 0.84074 0.91489 0.72345 0.88846 0.97863 0.67941 1.13230 0.85945 0.94023 0.90528 0.99544 1.32530 1.11464 0.17638 0.44189 0.37851 1.13276 0.85882 0.99144 0.93093 1.30477 0.93567 1.04503 0.41279 0.21984 0.37228 1.13275 0.85883 0.98995 0.93586 0.89529 1.35625 1.03708 0.18993 0.43553 0.37261 1.15966 0.83048 0.89394 0.64757 0.96627 0.97513 0.96709 0.10409 0.11947 0.31260 1.17437 0.81404 0.75699 0.36332 0.89369 0.91044 0.79283 -0.21155 -0.26599 0.20051 1.17436 0.81392 0.76203 0.37555 0.87050 0.84098 0.86760 -0.09046 -0.10357 0.21739 1.17446 0.81395 0.77313 0.33502 0.81948 0.91403 0.78755 -0.03285 0.02360 0.16442 1.17438 0.81394 0.75468 0.60049 0.90018 0.96510 0.74973 0.14398 0.18811 0.22101 1.17443 0.81402 0.75888 0.55922 0.93382 0.92419 0.74077 0.12730 0.08469 0.21444 1.17438 0.81404 0.75524 0.54991 0.90956 0.93309 0.77656 -0.01102 0.16131 0.23886 1.17442 0.81408 0.72572 0.88767 0.86098 0.98086 0.75995 0.12668 0.29991 0.13914 1.17439 0.81430 0.75071 0.69478 0.81407 0.98263 0.82431 0.12816 0.19021 0.14015 0.50485 0.20091 0.51301 0.23469 0.50923 0.22571 0.51007 0.21397 0.50941 0.21834 0.51267 0.27344 0.50767 0.23086 0.51286 0.24335 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 O O O N C C C C C C C C H H H H H H H H -0.066665 -0.269409 -0.204335 -0.204086 0.023698 0.571353 0.271682 0.227204 -0.511586 -0.331769 -0.301930 -0.769408 -0.513711 0.294245 0.252302 0.265059 0.275962 0.272249 0.213889 0.261472 0.243784 0.00000 3.72070809e-01 1.70878290e+00 1.31941234e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9457 4.3433 3.3536 5.5682 -87.0542 -83.3609 -82.4604 -5.6493 3.5478 0.5943 -2.7624 0.9309 1.8315 -5.6493 3.5478 0.5943 -141.2693 36.7442 4.3217 -17.1548 34.4510 39.1671 -32.1386 -6.2645 4.7890 -8.6385 -3266.2238 -990.0465 -215.5092 17.6710 185.3277 32.5081 1.4021 103.9756 7.0976 -662.1375 -540.6638 -195.2783 9.2829 35.4894 22.4712 0 -1049.2163973 5.749E-9 6.68E-5 -2.0537624,0.6921176,1.3616448,-4.2001168,2.6376696,0.4418391 C01 [X(C8H8Cl1N1O3)] 0.3720708 1.7087829 1.3194123 @ 0.000064373 -0.000012276 -0.000104258 0.000041264 -0.000106626 -0.000137004 -0.000033237 0.000136120 -0.000008133 0.000231036 -0.000044895 0.000013599 -0.000251434 -0.000113812 0.000011589 0.000024415 -0.000012963 -0.000003130 0.000000460 0.000086155 -0.000055836 0.000020803 -0.000055369 0.000039014 -0.000006640 -0.000014967 -0.000006255 0.000009914 0.000011869 -0.000001499 -0.000000891 0.000038894 0.000029273 -0.000122245 0.000037930 0.000130888 -0.000069654 0.000053650 0.000135822 0.000023525 0.000015414 0.000003863 -0.000003694 0.000002159 0.000003205 0.000019753 -0.000000765 -0.000000878 0.000019578 0.000004913 -0.000001301 0.000017220 -0.000005055 -0.000005574 -0.000008261 -0.000002690 -0.000017045 0.000020994 -0.000019354 -0.000017827 0.000002720 0.000001668 -0.000008513 193.54349999999994 AuxInfo=1/0/N:13,10,11,9,12,6,7,8,1,5,3,4,2/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3s4;;s5;s2s7;s6s7;s6;s8s10;s1s6;s2;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000080785 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.54349999999994 0 1 AuxInfo=1/0/N:13,10,11,9,12,6,7,8,1,5,3,4,2/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3s4;;s5;s2s7;s6s7;s6;s8s10;s1s6;s2;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5544.inp" -scrdir="/scratch/" chk=000080785-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 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 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| 0.000257 0.000065 0.028203 0.006736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.399441e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.9415230738 154 356 154 52 52 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 0 193.54349999999994 AuxInfo=1/0/N:13,10,11,9,12,6,7,8,1,5,3,4,2/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3s4;;s5;s2s7;s6s7;s6;s8s10;s1s6;s2;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.676483 0.000000 5.867480 4.342045 0.000000 7.144053 2.809752 2.273731 0.000000 5.957167 3.077289 1.293682 1.291046 0.000000 2.826676 4.261905 4.116255 4.841240 3.773232 0.000000 4.905240 2.522955 2.377113 2.392292 1.481734 2.460083 0.000000 5.379646 1.393167 3.694105 2.909681 2.565169 2.874754 1.432405 0.000000 3.705988 3.788066 2.715238 3.628906 2.456986 1.408202 1.415539 2.474079 0.000000 3.539296 3.693378 4.973311 5.104809 4.296612 1.422081 2.819171 2.467166 2.431597 0.000000 4.764434 2.385080 4.798682 4.321454 3.827028 2.454015 2.437375 1.420749 2.806882 1.403334 0.000000 1.916852 5.760836 5.022927 6.148151 4.978998 1.499506 3.833624 4.374210 2.526449 2.542246 3.830322 0.000000 7.837415 1.483359 4.841332 2.917135 3.562143 5.200254 3.337801 2.474462 4.631189 4.692046 3.432534 6.669275 0.000000 3.828196 4.668234 2.309329 3.874196 2.597654 2.185247 2.153536 3.447480 1.094256 3.436759 3.900244 2.761361 5.412539 0.000000 3.511970 4.552260 6.037314 6.184052 5.391830 2.182381 3.914887 3.453753 3.426061 1.095773 2.167731 2.754517 5.524131 4.349380 0.000000 5.527304 2.540935 5.767131 4.990774 4.705144 3.453484 3.417430 2.150305 3.900656 2.182254 1.094149 4.722095 3.488381 4.993557 2.516714 0.000000 2.433802 6.295728 4.778022 6.211100 4.980224 2.179024 4.083797 4.908285 2.679707 3.455315 4.619117 1.098632 7.094949 2.480002 3.800110 5.590805 0.000000 2.424181 6.261590 5.984547 6.932658 5.832904 2.180082 4.590592 4.908218 3.395659 2.753519 4.124169 1.099278 7.087789 3.737490 2.583682 4.858658 1.809032 0.000000 7.898598 2.127268 5.478485 3.778399 4.227226 5.183306 3.736317 2.768233 4.837848 4.539854 3.352188 6.586695 1.106559 5.685901 5.242775 3.273470 7.056804 6.840851 0.000000 7.990180 2.138244 4.214342 2.201967 3.018748 5.313796 3.192796 2.808677 4.499915 5.091906 3.995121 6.735294 1.101127 5.097863 6.027618 4.293447 6.994259 7.239929 1.822984 0.000000 8.701999 2.056817 5.608585 3.500321 4.347084 6.163236 4.262290 3.335107 5.603020 5.562209 4.219388 7.650582 1.099379 6.378548 6.336834 4.075092 8.115967 8.074276 1.809313 1.804086 0.000000 C8H8ClNO3 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 0 193.54349999999994 AuxInfo=1/0/N:13,10,11,9,12,6,7,8,1,5,3,4,2/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s3s4;;s5;s2s7;s6s7;s6;s8s10;s1s6;s2;s9;s10;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2266191 0.3839745 0.3088052 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= 4851 NPrTT= 24606 LenC2= 4416 LenP2D= 15074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.15D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1048.89736477852 -1048.79718077482 0.100184003697 -1049.18276345344 -0.385582678619 -1049.19248317773 -0.009719724295 -1049.20211295290 -0.009629775167 -1049.21214508106 -0.010032128165 -1049.21617306698 -0.004027985918 -1049.21632912795 -0.000156060969 -1049.21634045863 -0.000011330674 -1049.21643292841 -0.000092469785 -1049.21643219365 0.000000734756 -1049.21643313660 -0.000000942947 -1049.21643297906 0.000000157542 -1049.21643324033 -0.000000261270 -1049.21643324635 -0.000000006025 -1049.21643324663 -0.000000000271 -1049.21643324665 -0.000000000020 -1049.21643324665 0.000000000000 -1049.21643325 18 1.045281515708e+03 -4.170433786716e+03 1.225994314688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 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= 8.04D-15 1.52D-09 XBig12= 4.63D+02 1.16D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 5.15D+02 7.04D+00. 63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 1.19D+00 1.11D-01. 63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 9.77D-04 3.61D-03. 52 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 2.17D-07 4.04D-05. 6 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 2.17D-11 6.37D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 2.59D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.30D-15 Solved reduced A of dimension 312 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.903 -2.499 124.237 -3.141 2.289 65.218 354.987 -25.719 285.596 -17.465 13.973 112.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT742.300S 2017-06-11T19:28:56.000+02:00 -100.69379 -18.80686 -18.80557 -18.80517 -14.21924 -10.01062 -9.99087 -9.97648 -9.95670 -9.95610 -9.95022 -9.94995 -9.94289 -9.17223 -6.99824 -6.98431 -6.98418 -1.11646 -0.98419 -0.95901 -0.83061 -0.78216 -0.75103 -0.72207 -0.66764 -0.65350 -0.61817 -0.58302 -0.54227 -0.50503 -0.48401 -0.47592 -0.47417 -0.44950 -0.44132 -0.42175 -0.42108 -0.40961 -0.39598 -0.38927 -0.37465 -0.35562 -0.35304 -0.31580 -0.27721 -0.27362 -0.26628 -0.26315 -0.25913 -0.25231 -0.24359 -0.23749 -0.14505 -0.09271 -0.06504 -0.02196 0.01708 0.04938 0.06582 0.08553 0.09426 0.10469 0.12066 0.12534 0.12977 0.14346 0.15044 0.15696 0.16864 0.17786 0.18700 0.19988 0.20663 0.22280 0.23375 0.25131 0.26126 0.27136 0.27856 0.28908 0.30346 0.31405 0.31831 0.32322 0.35101 0.35667 0.36122 0.36652 0.37537 0.38612 0.40270 0.41433 0.43098 0.45307 0.47258 0.49344 0.50176 0.53740 0.55172 0.56529 0.59280 0.59372 0.60294 0.61960 0.65767 0.67585 0.68659 0.69565 0.71235 0.73493 0.74469 0.77417 0.79715 0.81590 0.84598 0.86178 0.88866 0.89996 0.92972 0.94864 0.98166 1.00119 1.01197 1.04928 1.06448 1.08091 1.09958 1.12434 1.13207 1.17105 1.20528 1.27717 1.35452 1.41357 1.55266 1.70160 1.74913 5.89825 5.89994 5.91563 8.63923 22.23307 22.48870 22.51023 22.54217 22.57786 22.61901 22.65305 22.74035 31.33357 41.44490 41.52728 41.55216 217.51062 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 O O O N C C C C C C C C H H H H H H H H -0.066643 -0.269335 -0.204319 -0.204084 0.023724 0.571411 0.271605 0.226885 -0.511493 -0.331802 -0.301746 -0.769464 -0.513729 0.294236 0.252325 0.265036 0.275976 0.272254 0.213905 0.261474 0.243785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N C C C C C C C C -0.066643 -0.269335 -0.204319 -0.204084 0.023724 0.571411 0.271605 0.226885 -0.217257 -0.079477 -0.036711 -0.221234 0.205435 0.00000 -1.69465200e-01 -1.68468568e+00 1.38996329e+00 1.74903092e+02 -2.49892361e+00 1.24236698e+02 -3.14082492e+00 2.28916012e+00 6.52175220e+01 -32.9452 -0.0021 -0.0020 -0.0017 3.5304 6.9824 11.0965 32.1547 61.8255 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 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