Gaussian 09 GINC-KIMIK2027 CBGUSER 000296085 EM64L-G09RevD.01 17-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 213.57619999999991 0 1 AuxInfo=1/0/N:15,11,12,13,8,7,14,6,10,5,9,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27ClO1O1NC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;;s5;s2s4s7;s1s6;s6;s8;s10s12;s3s7;s14;s4;s7;s7;s8;s11;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16417.inp" -scrdir="/scratch/" chk=000296085.chk nprocshared=4 mem=7GB #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 000296085 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 6 6 7 7 7 7 8 8 10 11 11 11 12 12 13 14 15 15 15 10 9 14 5 9 16 6 8 10 11 9 14 17 18 12 19 13 20 21 22 13 23 24 15 25 26 27 1.73 1.2159 1.2136 1.4311 1.3983 1.0451 1.4219 1.4052 1.4003 1.4916 1.5242 1.5133 1.1156 1.1154 1.3958 1.0966 1.3958 1.1017 1.1016 1.1027 1.3963 1.0904 1.0886 1.4938 1.1014 1.1029 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 9 4 4 6 5 5 10 9 9 9 14 14 17 5 5 12 2 2 4 1 1 6 6 6 6 20 20 21 8 8 13 10 10 12 3 3 7 14 14 14 25 25 26 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 16 16 6 8 8 10 11 11 14 17 18 17 18 18 12 19 19 4 7 7 6 13 13 20 21 22 21 22 22 13 23 23 12 24 24 7 15 15 25 26 27 26 27 27 126.0068 115.0484 118.4357 117.898 121.6227 120.4681 117.0558 123.3738 119.5701 116.6588 108.2256 106.8799 108.7149 111.5065 104.0823 120.2084 120.0507 119.7399 124.2895 120.5537 115.1064 118.6622 118.1192 123.2185 114.1376 111.0683 110.9672 107.1532 106.3239 106.7944 120.5952 119.5499 119.8548 118.448 120.6193 120.9326 121.4917 122.5428 115.953 111.5005 111.3151 112.7503 106.6801 106.9797 107.2862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 9 9 16 16 5 5 16 16 4 4 8 8 4 4 6 6 5 5 11 11 5 5 5 10 10 10 14 14 17 17 18 18 9 9 17 17 18 18 5 5 19 19 1 1 6 6 8 8 23 23 3 3 3 7 7 7 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 14 14 5 5 5 5 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 6 8 6 8 2 7 2 7 10 11 10 11 12 19 12 19 1 13 1 13 20 21 22 20 21 22 2 4 2 4 2 4 3 15 3 15 3 15 13 23 13 23 12 24 12 24 10 24 10 24 25 26 27 25 26 27 168.5264 -12.6817 -3.11 175.6819 3.0891 -179.4895 174.4707 -8.1079 177.8942 -2.3068 -0.9123 178.8867 -178.1812 2.181 0.5801 -179.0577 -179.4441 0.6325 0.7489 -179.1745 -2.7172 118.5455 -122.8202 177.077 -61.6603 56.974 -140.4295 42.0444 96.6618 -80.8643 -14.9068 167.567 -41.9042 139.3534 80.7507 -97.9917 -165.0688 16.1888 0.0817 -179.9742 179.7206 -0.3353 -179.9242 -0.0348 -0.0003 179.8891 -0.3704 179.7406 179.6857 -0.2033 113.0024 -6.0002 -126.6303 -68.2698 172.7277 52.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6307 LenP2D= 20848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.93D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00163 0.00210 0.00678 0.00845 0.01537 0.01614 0.01855 0.01997 0.02081 0.02107 0.02139 0.02142 0.02143 0.02244 0.02569 0.03511 0.04056 0.04602 0.06182 0.07010 0.07185 0.07422 0.07447 0.10595 0.14746 0.15018 0.15627 0.15998 0.16002 0.16003 0.16020 0.16092 0.16180 0.16434 0.16781 0.18592 0.22112 0.23332 0.23714 0.24044 0.24843 0.24970 0.25125 0.26007 0.28471 0.29371 0.30829 0.31953 0.32089 0.32792 0.33030 0.33343 0.33428 0.33489 0.33622 0.33757 0.33916 0.34006 0.34784 0.34980 0.37028 0.39042 0.41014 0.41967 0.44100 0.44424 0.45772 0.46114 0.48617 0.55414 0.64290 0.71320 0.88122 0.97160 RFO step: Lambda=-7.50402139D-08. 1 2 3 0.00187602 0.00000272 0.00000000 0.00000146 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.47222 2.39446 2.39541 2.69147 2.61511 1.95623 2.71555 2.68211 2.66883 2.86686 2.93065 2.89083 2.10087 2.08314 2.66303 2.06147 2.66210 2.09131 2.09230 2.07791 2.66560 2.06911 2.06554 2.86314 2.09342 2.07959 2.08924 2.23988 2.05385 1.98756 2.03495 2.13090 2.11733 2.02860 2.10476 2.14982 2.07995 1.86105 1.86276 1.86296 1.93353 1.84999 2.08710 2.07961 2.11646 2.20036 2.07581 2.00629 2.08972 2.03260 2.16086 1.95070 1.94625 1.93667 1.87299 1.87739 1.87623 2.10957 2.08761 2.08601 2.06290 2.10081 2.11947 2.12568 2.11840 2.03904 1.90985 1.92947 1.93702 1.90228 1.86150 1.92219 3.12519 -0.01977 0.05428 -3.09068 -0.00052 3.09963 3.07262 -0.11041 3.13643 -0.00252 -0.00182 -3.14077 -3.13651 0.00797 0.00156 -3.13715 -3.14024 0.00124 -0.00137 3.14010 -1.03548 1.06105 -3.13103 2.10895 -2.07770 0.01340 -2.63578 0.54408 1.54024 -1.56308 -0.43129 2.74857 -0.60516 2.54755 1.50104 -1.62943 -2.77575 0.37697 -0.00060 -3.14106 3.13804 -0.00241 3.14113 -0.00084 -0.00035 3.14086 0.00000 -3.14121 3.14045 -0.00076 1.91101 -0.18426 -2.32251 -1.24166 2.94625 0.80800 0.00004 -0.00005 -0.00005 0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00005 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00005 0.00002 -0.00001 -0.00008 0.00009 0.00005 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00009 0.00006 -0.00008 0.00004 -0.00010 -0.00001 -0.00003 0.00004 0.00005 -0.00006 -0.00007 -0.00009 0.00005 0.00004 -0.00005 0.00001 -0.00005 -0.00004 0.00004 -0.00003 0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00006 0.00006 -0.00005 0.00002 0.00000 -0.00001 0.00001 -0.00007 0.00016 -0.00009 0.00047 -0.00009 -0.00013 0.00003 0.00002 -0.00041 0.00003 -0.00009 0.00006 -0.00003 -0.00023 0.00026 0.00000 -0.00008 0.00008 0.00012 0.00003 0.00000 -0.00011 0.00003 -0.00008 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00013 -0.00002 -0.00011 0.00028 0.00001 -0.00016 0.00018 -0.00007 -0.00024 -0.00051 -0.00036 -0.00098 -0.00083 0.00028 0.00023 0.00073 0.00068 0.00008 0.00024 -0.00007 0.00009 -0.00012 -0.00008 0.00003 0.00007 0.00004 0.00004 -0.00013 -0.00013 -0.00010 -0.00014 -0.00022 0.00007 0.00004 -0.00005 -0.00150 -0.00146 -0.00179 -0.00174 -0.00122 -0.00117 0.00134 0.00158 0.00157 0.00181 0.00111 0.00135 0.00004 -0.00003 0.00000 -0.00007 0.00003 0.00000 0.00003 -0.00001 -0.00007 -0.00003 0.00000 0.00004 0.00283 0.00242 0.00282 0.00259 0.00218 0.00258 0.00003 -0.00003 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 0.00006 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00007 0.00002 0.00004 -0.00006 0.00004 0.00002 0.00001 -0.00019 0.00017 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00004 -0.00002 -0.00021 0.00008 0.00006 0.00002 0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00015 -0.00002 -0.00013 0.00009 -0.00001 -0.00008 -0.00017 -0.00058 -0.00011 -0.00052 0.00006 0.00007 0.00000 0.00002 -0.00032 -0.00041 0.00009 -0.00001 0.00038 0.00037 -0.00005 -0.00005 0.00008 -0.00003 0.00018 0.00007 0.00000 -0.00007 0.00006 -0.00010 -0.00017 -0.00005 -0.00053 -0.00054 -0.00051 -0.00052 -0.00051 -0.00052 0.00030 0.00041 0.00029 0.00039 0.00029 0.00040 -0.00005 -0.00001 -0.00004 0.00000 -0.00017 -0.00005 -0.00006 0.00006 0.00010 -0.00002 0.00006 -0.00006 0.00138 0.00118 0.00138 0.00127 0.00107 0.00127 0.00013 0.00003 -0.00008 0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00002 -0.00010 -0.00006 -0.00012 0.00007 0.00004 -0.00003 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00007 0.00000 0.00009 -0.00001 -0.00002 0.00006 -0.00006 0.00003 0.00003 -0.00006 -0.00003 0.00009 0.00048 -0.00010 -0.00014 0.00002 0.00004 -0.00041 0.00000 -0.00006 0.00006 -0.00004 -0.00018 0.00022 -0.00001 -0.00004 0.00006 -0.00009 0.00010 0.00005 -0.00009 0.00007 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00011 -0.00001 -0.00010 0.00043 0.00000 -0.00028 0.00027 -0.00008 -0.00032 -0.00067 -0.00094 -0.00108 -0.00135 0.00034 0.00030 0.00074 0.00070 -0.00024 -0.00018 0.00002 0.00009 0.00026 0.00029 -0.00002 0.00001 0.00012 0.00001 0.00005 -0.00006 -0.00010 -0.00020 -0.00017 -0.00003 -0.00013 -0.00009 -0.00203 -0.00199 -0.00230 -0.00227 -0.00173 -0.00169 0.00164 0.00199 0.00185 0.00220 0.00140 0.00175 -0.00001 -0.00004 -0.00004 -0.00008 -0.00014 -0.00005 -0.00003 0.00005 0.00003 -0.00006 0.00007 -0.00002 0.00421 0.00360 0.00420 0.00386 0.00325 0.00386 3.47235 2.39449 2.39533 2.69150 2.61505 1.95624 2.71553 2.68213 2.66885 2.86676 2.93059 2.89071 2.10094 2.08318 2.66301 2.06147 2.66206 2.09133 2.09233 2.07790 2.66564 2.06911 2.06553 2.86313 2.09334 2.07959 2.08933 2.23986 2.05382 1.98762 2.03489 2.13093 2.11737 2.02854 2.10473 2.14990 2.08044 1.86095 1.86262 1.86299 1.93357 1.84959 2.08710 2.07955 2.11652 2.20032 2.07564 2.00651 2.08971 2.03256 2.16092 1.95061 1.94636 1.93672 1.87290 1.87746 1.87618 2.10956 2.08763 2.08600 2.06288 2.10086 2.11945 2.12580 2.11839 2.03894 1.91028 1.92946 1.93674 1.90256 1.86141 1.92188 3.12452 -0.02071 0.05319 -3.09203 -0.00018 3.09993 3.07336 -0.10972 3.13618 -0.00269 -0.00181 -3.14068 -3.13625 0.00826 0.00154 -3.13714 -3.14012 0.00124 -0.00132 3.14004 -1.03558 1.06085 -3.13120 2.10892 -2.07783 0.01331 -2.63781 0.54209 1.53794 -1.56535 -0.43302 2.74688 -0.60352 2.54954 1.50289 -1.62723 -2.77434 0.37872 -0.00061 -3.14110 3.13800 -0.00249 3.14099 -0.00090 -0.00039 3.14092 0.00003 -3.14127 3.14052 -0.00078 1.91522 -0.18067 -2.31832 -1.23779 2.94951 0.81186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000020 0.008081 0.001876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.671734e-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 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 6 6 7 7 7 7 8 8 10 11 11 11 12 12 13 14 15 15 15 10 9 14 5 9 16 6 8 10 11 9 14 17 18 12 19 13 20 21 22 13 23 24 15 25 26 27 1.8374 1.2671 1.2676 1.4243 1.3839 1.0352 1.437 1.4193 1.4123 1.5171 1.5508 1.5298 1.1117 1.1023 1.4092 1.0909 1.4087 1.1067 1.1072 1.0996 1.4106 1.0949 1.093 1.5151 1.1078 1.1005 1.1056 -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 = 0.0|-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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 9 4 4 6 5 5 10 9 9 9 14 14 17 5 5 12 2 2 4 1 1 6 6 6 6 20 20 21 8 8 13 10 10 12 3 3 7 14 14 14 25 25 26 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 16 16 6 8 8 10 11 11 14 17 18 17 18 18 12 19 19 4 7 7 6 13 13 20 21 22 21 22 22 13 23 23 12 24 24 7 15 15 25 26 27 26 27 27 128.3355 117.6769 113.8788 116.594 122.0915 121.3142 116.2303 120.594 123.1755 119.1726 106.6305 106.7284 106.7399 110.7832 105.9969 119.5823 119.1531 121.2644 126.0716 118.9353 114.9519 119.7322 116.4594 123.8084 111.7671 111.512 110.9632 107.3144 107.5664 107.5002 120.8692 119.6112 119.5196 118.1956 120.3678 121.4366 121.7927 121.3756 116.8285 109.4265 110.5503 110.9831 108.9927 106.6558 110.1335 -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 = 0.0001|-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|-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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 16 16 5 5 16 16 4 4 8 8 4 4 6 6 5 5 11 11 5 5 5 10 10 10 14 14 17 17 18 18 9 9 17 17 18 18 5 5 19 19 1 1 6 6 8 8 23 23 3 3 3 7 7 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 14 5 5 5 5 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 6 8 6 8 2 7 2 7 10 11 10 11 12 19 12 19 1 13 1 13 20 21 22 20 21 22 2 4 2 4 2 4 3 15 3 15 3 15 13 23 13 23 12 24 12 24 10 24 10 24 25 26 27 25 26 179.0602 -1.1328 3.1099 -177.0832 -0.0301 177.5956 176.0482 -6.3262 179.704 -0.1442 -0.1045 -179.9527 -179.7087 0.4566 0.0893 -179.7455 -179.9225 0.0708 -0.0786 179.9147 -59.3285 60.7937 -179.3949 120.8341 -119.0436 0.7678 -151.0191 31.1737 88.2494 -89.5578 -24.7113 157.4815 -34.6733 145.9641 86.003 -93.3596 -159.0385 21.5989 -0.0345 -179.9693 179.7966 -0.1381 179.9734 -0.0483 -0.0201 179.9582 0.0 -179.9781 179.9348 -0.0433 109.4928 -10.5575 -133.0703 -71.1417 168.808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 213.57619999999991 AuxInfo=1/0/N:15,11,12,13,8,7,14,6,10,5,9,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27ClO1O1NC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;;s5;s2s4s7;s1s6;s6;s8;s10s12;s3s7;s14;s4;s7;s7;s8;s11;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.906707 0.000000 6.691738 4.138094 0.000000 5.140354 2.312862 2.739112 0.000000 4.003512 2.929228 3.972308 1.431147 0.000000 2.697643 4.322865 4.343045 2.444260 1.421929 0.000000 7.563722 2.384488 2.383623 2.467167 3.843410 4.884000 0.000000 4.501511 2.816535 5.163922 2.476231 1.405217 2.454148 4.506714 0.000000 6.452406 1.215911 2.973789 1.398285 2.521163 3.763302 1.524184 3.001698 0.000000 1.729950 5.250470 5.732184 3.708358 2.407067 1.400273 6.172808 2.771683 4.921023 0.000000 2.974373 5.140290 3.780175 2.912591 2.565193 1.491600 5.017722 3.842819 4.286060 2.499415 0.000000 3.981720 4.145656 6.372013 3.747793 2.428267 2.828584 5.896099 1.395763 4.394534 2.398850 4.319172 0.000000 2.686456 5.214360 6.627451 4.244056 2.813470 2.459768 6.625567 2.425173 5.206351 1.395790 3.806828 1.396250 0.000000 7.552568 3.615011 1.213590 2.951125 4.328973 5.025556 1.513317 5.295622 2.585165 6.398097 4.745393 6.615967 7.104122 0.000000 8.905984 4.634133 2.377943 4.389013 5.738418 6.434445 2.549547 6.624960 3.816234 7.791218 6.086461 7.951497 8.481335 1.493799 0.000000 5.115765 3.217604 1.983184 1.045109 2.099273 2.558471 2.589033 3.376677 2.106934 3.949070 2.440020 4.525553 4.768823 2.564724 4.035935 0.000000 7.874402 2.946659 2.848161 2.895362 4.240187 5.236679 1.115619 4.898130 2.152064 6.516662 5.322975 6.265081 6.980491 2.148986 3.113013 2.925988 0.000000 8.480062 2.481463 3.279849 3.367847 4.636494 5.789734 1.115445 5.065859 2.134171 7.014991 6.034770 6.453135 7.326640 2.184496 2.615241 3.639550 1.759089 0.000000 5.598051 2.103074 5.339606 2.718445 2.172681 3.447749 4.190739 1.096616 2.695599 3.868266 4.733949 2.160853 3.415337 5.218912 6.444688 3.745319 4.581883 4.542278 0.000000 4.075224 4.774464 2.721586 2.495413 2.730872 2.186878 4.203293 4.129112 3.752207 3.445697 1.101653 4.899404 4.642133 3.753673 5.067965 1.704569 4.507024 5.249176 4.835314 0.000000 2.899655 5.897558 4.419078 3.641518 3.280450 2.149383 5.677463 4.475760 5.022578 2.828557 1.101631 4.819718 4.158423 5.427952 6.785861 3.112538 5.793919 6.746523 5.392559 1.772875 0.000000 2.843095 5.827971 4.235746 3.710120 3.303927 2.148930 5.715420 4.482214 5.013157 2.796156 1.102689 4.804102 4.127195 5.256389 6.463226 3.238255 6.152566 6.678468 5.404090 1.764208 1.769602 0.000000 4.843646 4.564753 7.294763 4.626671 3.413327 3.918946 6.572113 2.153658 5.052764 3.391474 5.409469 1.090380 2.157359 7.424733 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7.764681 3.449484 6.329652 2.176257 4.753076 2.189232 1.093036 8.228716 9.660909 5.877682 8.107514 8.452962 4.361177 5.436963 5.422768 4.767511 2.520230 0.000000 9.322499 4.819693 3.080064 4.714454 6.018337 6.749840 2.942505 6.833713 4.101406 8.078625 6.391887 8.156356 8.727030 2.153889 1.107789 4.367170 3.681789 2.689984 6.591486 5.603959 6.265633 7.325719 8.882072 9.790217 0.000000 9.155975 5.787044 2.569262 5.034023 6.350922 6.780180 3.521743 7.431277 4.782158 8.166060 6.047547 8.708009 9.050918 2.162676 1.100472 4.354415 3.933855 3.737090 7.396087 5.264142 5.747437 6.854581 9.570632 10.108209 1.797703 0.000000 9.783292 5.072224 3.220645 4.992736 6.410335 7.152253 2.783738 7.276631 4.299954 8.543523 6.704638 8.653893 9.235389 2.171987 1.105579 4.584324 2.962490 2.649333 7.007402 6.108604 6.283720 7.655555 9.397875 10.325581 1.775270 1.808566 0.000000 0.9924770 0.2698483 0.2150788 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 35330 LenC2= 6301 LenP2D= 20757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.55D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1090.37901680752 -1090.31431541502 0.064701392501 -1090.60336150321 -0.289046088187 -1090.60030770582 0.003053797384 -1090.70992370459 -0.109615998763 -1090.74037603427 -0.030452329685 -1090.74192142767 -0.001545393401 -1090.74226424977 -0.000342822098 -1090.74228019882 -0.000015949046 -1090.74228160413 -0.000001405311 -1090.74223895109 0.000042653034 -1090.74223920413 -0.000000253031 -1090.74223915252 0.000000051605 -1090.74223928501 -0.000000132491 -1090.74223929060 -0.000000005591 -1090.74223929072 -0.000000000121 -1090.74223929074 -0.000000000021 -1090.74223929075 -0.000000000006 -1090.74223929 18 1.087219291725e+03 -4.661951764230e+03 1.435292632407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57438959e+00 -3.25261864e-01 3.75899300e-01 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029804980 -0.034995630 -0.005468184 -0.005362778 0.070779043 -0.015097879 -0.048271931 -0.060819925 -0.003584171 -0.004410722 -0.008570572 -0.001125179 0.012019843 -0.003236545 0.003998224 0.004465952 0.003956049 0.000772538 0.014109084 0.013802750 0.007579342 0.007425907 0.017396628 0.001647758 -0.004761975 -0.065463517 0.014559340 0.015381183 0.023529523 0.002698755 0.008434373 -0.012495375 0.001640857 -0.002970667 0.006836667 -0.001030441 -0.008485491 0.003771811 -0.001855545 0.040766254 0.048299636 0.007426559 0.016012106 -0.011083716 -0.009227885 0.005386769 0.016763218 -0.001807379 -0.001945496 -0.003034061 -0.002728408 -0.005627198 -0.005931480 -0.000302168 -0.002148766 -0.005035457 -0.000395048 -0.000330660 -0.001895714 -0.000651448 -0.001262898 -0.002095094 0.001461880 -0.000861649 -0.001307721 -0.000968440 -0.001179161 0.002762485 -0.000224650 -0.003568151 -0.000425028 -0.000711685 -0.000996491 0.004843510 -0.001478248 -0.002732044 -0.000968083 0.000655284 0.000719589 0.004616598 0.004216222 0.070779043 0.017677638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.76057923227 -1090.76059594786 -0.000016715590 -1090.76059576439 0.000000183468 -1090.76059599430 -0.000000229909 -1090.76059600583 -0.000000011524 -1090.76059600793 -0.000000002100 -1090.76059600803 -0.000000000104 -1090.76059600805 -0.000000000023 -1090.76059600805 0.000000000006 -1090.76059601 9 1.086398120413e+03 -4.632328865949e+03 1.420944591142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698663 -18.795009 -18.750051 -14.043374 -10.030433 -10.021404 -9.963922 -9.960468 -9.940410 -9.931791 -9.927287 -9.912379 -9.911636 -9.902542 -9.898711 -9.177738 -7.003303 -6.989848 -6.989568 -0.990719 -0.961932 -0.870570 -0.804389 -0.755686 -0.737185 -0.710679 -0.688696 -0.662741 -0.628938 -0.588837 -0.546524 -0.525736 -0.510418 -0.486892 -0.456313 -0.447069 -0.442367 -0.423588 -0.418778 -0.407439 -0.395414 -0.388148 -0.381178 -0.374364 -0.370064 -0.361181 -0.354705 -0.353768 -0.339093 -0.330324 -0.323111 -0.316464 -0.294560 -0.265585 -0.264270 -0.243061 -0.216958 -0.216769 -0.201618 -0.100292 -0.061884 -0.039485 -0.014860 -0.009029 0.061506 0.080788 0.091991 0.097182 0.100688 0.112295 0.124294 0.127034 0.134089 0.139918 0.142068 0.150903 0.156947 0.172211 0.173866 0.180322 0.190382 0.198010 0.206868 0.214838 0.228804 0.236359 0.246165 0.251548 0.268619 0.272906 0.274164 0.285217 0.286777 0.288234 0.318223 0.328283 0.330238 0.342995 0.350741 0.354124 0.361198 0.365315 0.373394 0.378932 0.386823 0.395567 0.403144 0.411808 0.414814 0.424827 0.433873 0.442906 0.462216 0.475636 0.494453 0.512171 0.529181 0.538435 0.556003 0.571339 0.590944 0.608160 0.613945 0.644740 0.671451 0.688274 0.700246 0.707578 0.709927 0.729798 0.755761 0.782896 0.792856 0.802355 0.824362 0.855916 0.870244 0.907475 0.918253 0.924122 0.955411 0.974937 0.990529 1.003758 1.031867 1.034649 1.047442 1.064398 1.082578 1.086905 1.106256 1.152169 1.182012 1.187253 1.222106 1.228840 1.312298 1.337317 1.393902 1.410027 1.452126 1.659768 1.705516 5.885169 5.917984 5.931499 8.847216 22.284877 22.364036 22.451966 22.548955 22.578499 22.586673 22.610561 22.634012 22.648482 22.701804 22.783419 31.512543 41.495246 41.547012 217.753155 137.016857 29.116907 29.117276 22.043785 15.957870 15.958224 15.955863 15.956349 15.953931 15.954995 15.954635 15.954676 15.955620 15.954072 15.955335 21.398063 20.479334 20.497365 20.497190 2.603450 2.489226 2.089991 1.953154 2.220345 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97466 1.01010 1.08639 0.93168 1.79459 1.79093 1.80208 0.22805 0.22827 0.22791 0.81815 0.77201 0.90886 0.81665 0.74469 0.97633 1.13252 0.85918 0.97349 0.86294 1.30459 1.03467 1.03769 0.43564 0.22017 0.38993 1.13253 0.85917 0.97284 0.87998 1.19947 1.15715 1.01485 0.33080 0.32348 0.38020 1.15914 0.83107 0.82220 0.76448 0.97113 1.02512 1.12801 0.11861 0.18824 0.46248 1.17438 0.81399 0.76147 0.35853 0.80483 0.94947 0.81630 -0.06764 -0.15492 0.19495 1.17434 0.81394 0.74925 0.38368 0.89292 0.89870 0.80201 -0.15051 -0.07362 0.20465 1.17421 0.81411 0.72487 0.70189 0.89651 0.89180 0.91887 0.17179 0.12207 0.21363 1.17434 0.81407 0.75157 0.54747 0.93005 0.92885 0.77149 0.06862 0.14704 0.23429 1.17453 0.81417 0.78761 0.25664 0.87523 0.85446 0.75085 0.08850 0.05233 0.15998 1.17451 0.81385 0.74426 0.71673 0.86847 0.81983 0.83952 -0.01153 0.03334 0.25431 1.17416 0.81428 0.71989 0.73698 0.93967 0.87709 0.92559 0.24024 0.16373 0.21659 1.17440 0.81412 0.75452 0.53976 0.91332 0.93388 0.76041 -0.01433 0.10452 0.23811 1.17436 0.81411 0.75249 0.51826 0.94252 0.89210 0.78728 0.16898 -0.02433 0.23446 1.17473 0.81392 0.80035 0.33748 0.89766 0.85486 0.66623 -0.00621 0.04289 0.13395 1.17419 0.81430 0.72814 0.72038 0.86709 0.95206 0.92184 0.13454 0.24961 0.20382 0.47304 0.13602 0.49719 0.22934 0.50464 0.22802 0.50524 0.18505 0.50617 0.24672 0.50678 0.25629 0.50638 0.23857 0.51480 0.25228 0.51168 0.23192 0.49976 0.24783 0.50463 0.23213 0.50383 0.24989 Mulliken charges: 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 Cl O O N C C C C C C C C C C C H H H H H H H H H H H H -0.079199 -0.250818 -0.250464 -0.470489 0.348638 0.304636 -0.629742 -0.367782 0.185702 -0.253299 -0.808214 -0.218718 -0.260232 0.284155 -0.765974 0.390948 0.273470 0.267341 0.309705 0.247117 0.236923 0.255048 0.232923 0.256400 0.252408 0.263240 0.246278 0.00000 1.80732989e+00 -3.09032845e-01 2.74809657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5938 -0.7855 0.6985 4.7125 -76.8757 -104.0205 -95.3253 -9.1055 2.5498 -2.4572 15.1981 -11.9467 -3.2515 -9.1055 2.5498 -2.4572 197.6608 50.3504 -28.6286 -0.3926 40.9645 -5.2524 43.0669 16.0804 -17.8525 1.9661 -4236.5415 -1385.8934 -211.8143 -274.9666 -178.2192 -158.8777 -73.9301 -222.2900 -59.2635 -1031.2473 -821.9731 -273.0903 -33.8408 -88.2504 -31.9797 0 -1090.760596 3.972E-9 2.545E-5 11.2994289,-8.8820492,-2.4173797,-6.7697463,1.8956839,-1.826881 C01 [X(C11H12Cl1N1O2)] 1.8073299 -0.3090328 0.2748097 @ -0.000031220 -0.000030987 -0.000005778 0.000006308 -0.000044174 0.000017218 0.000049337 0.000025933 0.000020993 0.000005432 0.000005837 0.000012736 -0.000014020 0.000026455 -0.000019269 -0.000019411 -0.000074261 -0.000024803 -0.000003446 -0.000079047 -0.000061087 -0.000017052 -0.000008195 0.000010363 -0.000013610 0.000035327 -0.000023419 0.000057970 0.000084609 0.000011786 -0.000012041 0.000039724 0.000035815 0.000018330 0.000007026 0.000007086 -0.000026620 -0.000033472 -0.000009234 -0.000020314 0.000008032 0.000007936 -0.000049030 0.000016907 -0.000020147 -0.000007548 -0.000023705 0.000007177 0.000012232 0.000017330 0.000017238 -0.000006371 0.000018618 0.000013282 0.000003466 0.000000237 -0.000002498 0.000022220 0.000027871 -0.000019115 0.000006745 -0.000006228 -0.000002937 0.000005067 -0.000000991 0.000001849 -0.000001891 -0.000001760 0.000001770 0.000006377 0.000003715 0.000002448 0.000014393 0.000000825 0.000013370 0.000006215 -0.000001642 -0.000000477 0.000008482 -0.000013984 0.000007699 213.57619999999991 AuxInfo=1/0/N:15,11,12,13,8,7,14,6,10,5,9,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27ClO1O1NC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;;s5;s2s4s7;s1s6;s6;s8;s10s12;s3s7;s14;s4;s7;s7;s8;s11;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000296085 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57619999999991 0 1 AuxInfo=1/0/N:15,11,12,13,8,7,14,6,10,5,9,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27ClO1O1NC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;;s5;s2s4s7;s1s6;s6;s8;s10s12;s3s7;s14;s4;s7;s7;s8;s11;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17534.inp" -scrdir="/scratch/" chk=000296085-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 000296085 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000162 0.000052 0.035962 0.008536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.684809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.2255672783 182 420 182 59 59 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 27 27 27 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 0 0 0 0 0 0 213.57619999999991 AuxInfo=1/0/N:15,11,12,13,8,7,14,6,10,5,9,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27ClO1O1NC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;;s5;s2s4s7;s1s6;s6;s8;s10s12;s3s7;s14;s4;s7;s7;s8;s11;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.137307 0.000000 6.678468 4.290605 0.000000 5.251932 2.363361 2.747361 0.000000 4.132127 3.014775 3.958284 1.424263 0.000000 2.818616 4.424684 4.256602 2.434333 1.437010 0.000000 7.662469 2.431477 2.447492 2.476060 3.859962 4.869529 0.000000 4.635854 2.913355 5.195032 2.488150 1.419314 2.489879 4.569297 0.000000 6.578325 1.267094 3.052560 1.383859 2.527578 3.765600 1.550833 3.039003 0.000000 1.837421 5.367566 5.657435 3.706387 2.419404 1.412285 6.180048 2.799399 4.939259 0.000000 3.170481 5.175394 3.551378 2.846908 2.566244 1.517078 4.884478 3.876363 4.208913 2.576995 0.000000 4.088516 4.266326 6.386370 3.763229 2.444412 2.861864 5.966660 1.409216 4.444952 2.419086 4.378853 0.000000 2.768974 5.346291 6.600069 4.257389 2.833731 2.488583 6.674037 2.452637 5.250314 1.408721 3.887597 1.410577 0.000000 7.623020 3.751105 1.267598 2.964230 4.350916 4.999259 1.529761 5.366406 2.656703 6.392862 4.581973 6.687745 7.145552 0.000000 9.008743 4.839462 2.429449 4.432550 5.806603 6.447617 2.593807 6.756405 3.938768 7.832506 5.943375 8.091061 8.582885 1.515111 0.000000 5.257492 3.221259 1.875461 1.035194 2.114194 2.575535 2.502975 3.399874 2.036298 3.977419 2.384759 4.557592 4.806979 2.447929 3.934417 0.000000 7.966037 2.907377 2.910951 2.950349 4.271870 5.226808 1.111730 4.971609 2.151256 6.523503 5.189656 6.339476 7.028742 2.134431 3.090321 2.935589 0.000000 8.571870 2.524573 3.316382 3.338836 4.634294 5.761870 1.102349 5.120776 2.145786 7.015501 5.884651 6.526738 7.375972 2.179925 2.661487 3.504783 1.768215 0.000000 5.726730 2.176598 5.391417 2.719302 2.170938 3.468570 4.266913 1.090882 2.731714 3.890145 4.736415 2.184395 3.446532 5.303200 6.596055 3.742816 4.673069 4.618542 0.000000 3.928654 5.118432 2.915392 2.827564 2.891157 2.184363 4.559683 4.236424 4.070469 3.315197 1.106672 4.894894 4.542983 4.004033 5.236920 2.178077 5.040693 5.494585 4.976710 0.000000 3.908963 5.145950 3.254811 2.842056 2.897203 2.181580 4.560491 4.238754 4.094462 3.302794 1.107196 4.889825 4.531800 4.271197 5.650465 2.236307 4.645698 5.634069 4.983933 1.783240 0.000000 2.572535 6.238277 4.455460 3.933707 3.479060 2.168925 5.966147 4.658080 5.303266 2.687814 1.099583 4.889472 4.095516 5.569394 6.865782 3.472200 6.243524 6.970714 5.611024 1.779983 1.779653 0.000000 4.939278 4.692397 7.334737 4.653174 3.436123 3.956792 6.670489 2.170157 5.121946 3.414223 5.473777 1.094929 2.170390 7.524580 8.885493 5.524459 7.032910 7.109270 2.516465 5.969349 5.964357 5.965180 0.000000 2.867228 6.362500 7.651113 5.350031 3.926636 3.467916 7.764681 3.449483 6.329652 2.176257 4.753076 2.189231 1.093036 8.228715 9.660909 5.877682 8.107514 8.452961 4.361176 5.436962 5.422768 4.767511 2.520229 0.000000 9.322499 4.819693 3.080063 4.714454 6.018337 6.749839 2.942504 6.833713 4.101405 8.078625 6.391886 8.156355 8.727029 2.153889 1.107789 4.367170 3.681789 2.689984 6.591486 5.603959 6.265633 7.325719 8.882072 9.790217 0.000000 9.155976 5.787043 2.569262 5.034023 6.350922 6.780180 3.521742 7.431278 4.782158 8.166060 6.047547 8.708009 9.050918 2.162677 1.100472 4.354415 3.933854 3.737090 7.396087 5.264143 5.747437 6.854581 9.570632 10.108208 1.797703 0.000000 9.783292 5.072223 3.220645 4.992736 6.410335 7.152253 2.783738 7.276632 4.299954 8.543523 6.704638 8.653893 9.235389 2.171987 1.105579 4.584325 2.962490 2.649333 7.007402 6.108604 6.283720 7.655555 9.397876 10.325581 1.775270 1.808566 0.000000 C11H12ClNO2 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 0 0 0 0 0 0 213.57619999999991 AuxInfo=1/0/N:15,11,12,13,8,7,14,6,10,5,9,1,4,3,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27ClO1O1NC3C3CC3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;;s5;s2s4s7;s1s6;s6;s8;s10s12;s3s7;s14;s4;s7;s7;s8;s11;s11;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9924772 0.2698483 0.2150787 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= 7021 NPrTT= 35330 LenC2= 6301 LenP2D= 20757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.55D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1090.40577688347 -1090.14384147173 0.261935411746 -1090.46723696269 -0.323395490965 -1090.44372615349 0.023510809196 -1090.73931072767 -0.295584574176 -1090.75411850743 -0.014807779758 -1090.76003835986 -0.005919852429 -1090.76047856107 -0.000440201213 -1090.76054928581 -0.000070724739 -1090.76056772826 -0.000018442455 -1090.76056949528 -0.000001767013 -1090.76056708035 0.000002414925 -1090.76056724662 -0.000000166265 -1090.76056715616 0.000000090455 -1090.76056727969 -0.000000123529 -1090.76056728513 -0.000000005442 -1090.76056728566 -0.000000000525 -1090.76056728566 -0.000000000004 -1090.76056728567 -0.000000000005 -1090.76056729 19 1.086398107316e+03 -4.632328771105e+03 1.420944529225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741801. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 3.87D+02 1.35D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 1.18D+02 2.00D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 3.90D-01 5.68D-02. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 1.66D-04 1.24D-03. 59 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 2.39D-08 2.09D-05. 12 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 4.03D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 1.12D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.923 5.964 155.492 3.116 -3.183 71.805 352.661 40.743 328.040 9.683 -12.280 112.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1333.300S 2018-04-17T22:44:12.000+02:00 -100.69867 -18.79502 -18.75005 -14.04338 -10.03044 -10.02141 -9.96392 -9.96046 -9.94041 -9.93179 -9.92729 -9.91237 -9.91163 -9.90253 -9.89871 -9.17775 -7.00331 -6.98986 -6.98958 -0.99072 -0.96193 -0.87057 -0.80439 -0.75568 -0.73718 -0.71068 -0.68870 -0.66274 -0.62894 -0.58884 -0.54652 -0.52574 -0.51042 -0.48689 -0.45632 -0.44707 -0.44236 -0.42359 -0.41878 -0.40744 -0.39541 -0.38815 -0.38118 -0.37436 -0.37007 -0.36118 -0.35470 -0.35377 -0.33909 -0.33032 -0.32311 -0.31646 -0.29456 -0.26559 -0.26427 -0.24306 -0.21696 -0.21677 -0.20162 -0.10030 -0.06188 -0.03948 -0.01486 -0.00903 0.06150 0.08077 0.09198 0.09718 0.10069 0.11229 0.12429 0.12705 0.13408 0.13991 0.14207 0.15091 0.15695 0.17221 0.17386 0.18034 0.19038 0.19803 0.20687 0.21484 0.22880 0.23638 0.24616 0.25159 0.26862 0.27290 0.27418 0.28522 0.28682 0.28819 0.31823 0.32827 0.33025 0.34299 0.35075 0.35413 0.36120 0.36534 0.37341 0.37892 0.38685 0.39560 0.40317 0.41192 0.41479 0.42481 0.43387 0.44292 0.46221 0.47564 0.49443 0.51216 0.52918 0.53847 0.55598 0.57135 0.59089 0.60817 0.61395 0.64474 0.67143 0.68826 0.70025 0.70754 0.70992 0.72976 0.75576 0.78288 0.79288 0.80235 0.82435 0.85589 0.87024 0.90747 0.91825 0.92412 0.95540 0.97494 0.99051 1.00378 1.03188 1.03465 1.04746 1.06438 1.08260 1.08691 1.10626 1.15218 1.18200 1.18726 1.22211 1.22886 1.31229 1.33733 1.39392 1.41004 1.45212 1.65977 1.70552 5.88520 5.91797 5.93149 8.84720 22.28488 22.36403 22.45196 22.54896 22.57851 22.58667 22.61055 22.63402 22.64849 22.70181 22.78343 31.51254 41.49524 41.54702 217.75314 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 22 23 24 25 26 27 Cl O O N C C C C C C C C C C C H H H H H H H H H H H H -0.079204 -0.250860 -0.250428 -0.470567 0.348902 0.304608 -0.629734 -0.367878 0.185723 -0.253302 -0.808180 -0.218702 -0.260256 0.284079 -0.765989 0.390965 0.273493 0.267347 0.309662 0.247121 0.236920 0.255042 0.232892 0.256400 0.252420 0.263249 0.246280 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 Cl O O N C C C C C C C C C C C -0.079204 -0.250860 -0.250428 -0.079602 0.348902 0.304608 -0.088894 -0.058216 0.185723 -0.253302 -0.069098 0.014190 -0.003857 0.284079 -0.004040 0.00000 1.80115751e+00 -4.22978841e-01 1.21008390e-01 2.11923437e+02 5.96409261e+00 1.55492106e+02 3.11564927e+00 -3.18292206e+00 7.18051665e+01 -7.6397 -4.6101 -0.0007 0.0001 0.0019 2.4650 27.9484 43.8016 65.4587 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8105 43.7893 65.4518 79.3222 93.6656 135.9279 147.8209 175.3697 195.3686 221.0933 239.6191 276.7831 302.0307 310.0393 360.1459 385.2775 444.6714 471.4785 503.4533 509.2422 547.7128 557.0759 585.6901 613.9201 718.4102 720.9674 792.0632 792.8637 814.9283 831.6993 879.5429 895.2616 913.6853 934.4780 980.4029 988.1938 1009.0210 1023.5374 1037.0530 1072.2785 1136.3950 1162.1911 1179.6731 1196.2899 1208.8197 1223.1415 1291.2111 1312.7972 1364.8468 1375.7961 1402.5984 1417.1121 1432.7046 1440.1950 1450.8641 1451.7222 1474.2218 1489.2146 1542.2304 1579.0694 1601.1974 1613.7478 1645.5439 2973.1545 2976.7191 2982.8872 3048.6235 3065.2868 3084.7246 3118.0428 3128.2411 3147.1737 3176.9033 3195.7660 3304.3701 3.5152 5.7743 3.4298 6.1338 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