Gaussian 09 GINC-KIMIK2031 CBGUSER 000227313 EM64L-G09RevD.01 8-Jan-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 209.58749999999992 0 1 AuxInfo=1/0/N:13,12,11,10,8,7,9,15,5,4,6,14,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:25ClO1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s7;s10s12;s2s3;s1s14;s7;s8;s9;s10;s11;s3;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28882.inp" -scrdir="/scratch/" chk=000227313.chk nprocshared=4 mem=7500MB #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 000227313 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 15 14 6 14 21 5 6 7 8 10 9 12 16 11 17 11 18 13 19 20 13 22 23 15 24 25 1.7706 1.2283 1.4002 1.3987 1.0149 1.4152 1.4044 1.4044 1.4044 1.4043 1.3952 1.3952 1.0857 1.3953 1.0881 1.3917 1.0854 1.3952 1.088 1.0863 1.3917 1.0863 1.0862 1.5105 1.0934 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|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 6 6 14 5 5 6 4 4 8 3 3 4 4 4 12 5 5 11 6 6 11 5 5 13 8 8 9 7 7 13 10 10 12 2 2 3 1 1 1 14 14 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 21 21 6 7 7 8 10 10 4 9 9 12 16 16 11 17 17 11 18 18 13 19 19 9 20 20 13 22 22 12 23 23 3 15 15 14 24 25 24 25 25 127.9825 116.2678 114.9436 119.2632 119.2783 121.4585 119.2846 119.2752 121.4402 121.7953 117.5139 120.6908 120.6772 122.8097 116.5094 120.6791 120.5345 118.7863 120.0418 122.5332 117.3794 120.6819 120.5383 118.7798 120.0406 119.9052 120.052 120.0471 119.984 119.9687 120.0403 119.9518 120.0078 127.0327 120.4439 112.5144 107.7604 109.148 109.2039 111.7386 109.889 109.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 14 14 21 21 6 6 21 21 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 3 3 4 4 4 4 16 16 5 5 17 17 6 6 18 18 5 5 19 19 7 7 22 22 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 6 6 6 6 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 4 9 4 9 2 15 2 15 8 10 8 10 3 9 3 9 12 16 12 16 11 17 11 17 13 19 13 19 11 18 11 18 13 22 13 22 9 20 9 20 8 20 8 20 12 23 12 23 10 23 10 23 1 24 25 1 24 25 149.9584 -30.0055 -19.1579 160.8782 -1.0908 -179.9953 168.1468 -10.7577 -0.0175 -179.9938 179.9844 0.0082 -179.9712 -0.0084 0.0268 179.9896 0.0025 179.2764 -179.9955 -0.7216 0.022 -179.8598 179.9977 0.1159 -0.0215 179.9979 -179.9972 0.0222 179.9946 -2.5269 0.0303 177.5087 -0.0002 179.8298 -179.3182 0.5118 -0.0003 -179.4482 179.8835 0.4355 -0.0259 179.4213 -177.6319 1.8152 0.024 -179.9522 -179.995 0.0288 -0.013 179.9632 -179.843 0.1332 -88.8305 151.2681 30.0627 90.1551 -29.7463 -150.9517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5943 LenP2D= 20097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.14D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00266 0.01441 0.01771 0.01992 0.01997 0.02014 0.02030 0.02069 0.02090 0.02093 0.02095 0.02132 0.02163 0.02168 0.02176 0.02181 0.02186 0.02489 0.03782 0.06670 0.07052 0.14647 0.15509 0.15980 0.16000 0.16002 0.16003 0.16018 0.16027 0.16110 0.16717 0.21796 0.21851 0.22036 0.22151 0.22619 0.23270 0.23743 0.24572 0.24682 0.25425 0.29582 0.34307 0.34544 0.34661 0.35037 0.35061 0.35245 0.35253 0.35297 0.35488 0.36032 0.38877 0.41448 0.42051 0.42725 0.43613 0.44186 0.45180 0.45680 0.45707 0.45825 0.46312 0.46681 0.48173 0.50681 0.56905 0.89652 RFO step: Lambda=-4.11012259D-08. 1 2 0.00032967 0.00000013 0.00000012 0.00000009 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 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 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 D57 D58 3.59657 2.39923 2.69168 2.60089 1.93683 2.74043 2.74214 2.71396 2.70883 2.71050 2.65345 2.64097 2.07206 2.63478 2.07086 2.69389 2.06229 2.63638 2.07197 2.06944 2.70012 2.06970 2.06947 2.89794 2.07815 2.07810 2.24521 2.04341 1.99457 2.06138 2.06167 2.16013 2.09237 2.08137 2.10944 2.05335 2.12415 2.10569 2.11644 2.11829 2.04845 2.09862 2.07629 2.10827 2.09607 2.08332 2.10379 2.11561 2.06623 2.10134 2.11224 2.09929 2.07165 2.10221 2.09084 2.09014 2.08906 2.10283 2.09129 2.21445 2.02336 2.04537 2.01955 1.84578 1.84594 1.91226 1.91300 1.92492 -3.13027 0.01155 0.00945 -3.13190 -0.00303 3.13798 3.14039 -0.00179 -0.00064 3.14108 3.14065 -0.00082 -3.14082 0.00054 0.00110 -3.14073 0.00077 -3.13970 -3.14114 0.00157 0.00015 3.14157 -3.14157 -0.00015 0.00031 -3.14128 -3.14116 0.00044 3.14139 -0.00058 0.00004 3.14125 -0.00020 3.14159 3.14032 -0.00108 0.00046 -3.14139 -3.14096 0.00037 -0.00056 3.14129 3.14142 0.00009 0.00027 -3.14144 -3.14133 0.00014 -0.00034 3.14138 3.14106 -0.00041 -3.13986 1.05934 -1.05511 0.00225 -2.08174 2.08700 -0.00001 0.00011 0.00006 -0.00005 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00009 0.00007 -0.00009 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00000 0.00005 0.00000 -0.00008 0.00009 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00004 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00011 0.00005 -0.00004 -0.00003 0.00010 0.00003 -0.00005 -0.00002 -0.00042 -0.00050 0.00018 0.00010 0.00023 -0.00027 -0.00036 -0.00085 0.00002 0.00002 0.00003 0.00003 -0.00008 0.00000 -0.00009 -0.00001 -0.00004 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00010 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00140 0.00143 0.00147 0.00184 0.00187 0.00191 -0.00006 0.00006 0.00011 -0.00006 -0.00002 0.00000 0.00003 0.00005 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00005 -0.00004 0.00009 0.00003 0.00003 -0.00005 0.00008 -0.00011 0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00005 -0.00006 0.00001 0.00000 0.00002 0.00007 -0.00007 -0.00003 0.00002 -0.00055 -0.00059 -0.00026 -0.00030 0.00022 0.00028 -0.00007 -0.00001 -0.00003 -0.00003 -0.00009 -0.00009 0.00003 0.00007 0.00009 0.00013 0.00009 0.00015 0.00002 0.00008 -0.00002 -0.00006 -0.00001 -0.00005 0.00004 0.00005 0.00003 0.00004 -0.00001 0.00015 -0.00006 0.00011 -0.00002 -0.00001 -0.00008 -0.00006 0.00003 -0.00004 0.00007 0.00000 0.00001 0.00008 -0.00016 -0.00009 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00003 -0.00006 -0.00004 -0.00076 -0.00074 -0.00070 -0.00082 -0.00080 -0.00075 -0.00007 0.00015 0.00018 -0.00015 0.00000 0.00002 0.00002 0.00005 0.00002 0.00003 -0.00005 -0.00005 -0.00001 -0.00005 0.00001 0.00005 0.00000 -0.00004 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00011 0.00003 0.00001 -0.00004 0.00003 -0.00011 0.00008 0.00001 -0.00007 0.00006 0.00003 -0.00007 0.00005 -0.00002 -0.00001 0.00003 0.00000 -0.00005 0.00005 -0.00003 0.00005 -0.00003 0.00001 0.00005 -0.00005 0.00000 0.00005 -0.00006 0.00011 -0.00017 0.00006 -0.00004 0.00000 0.00017 -0.00003 -0.00008 -0.00001 -0.00097 -0.00109 -0.00008 -0.00019 0.00045 0.00001 -0.00043 -0.00086 -0.00001 -0.00001 -0.00006 -0.00006 -0.00005 0.00006 0.00000 0.00012 0.00005 0.00009 0.00000 0.00004 -0.00003 -0.00008 -0.00003 -0.00008 0.00003 0.00003 0.00003 0.00003 0.00004 0.00025 -0.00007 0.00013 -0.00001 0.00001 -0.00005 -0.00003 0.00002 -0.00002 0.00007 0.00003 0.00003 0.00007 -0.00017 -0.00013 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00063 0.00069 0.00077 0.00102 0.00108 0.00115 3.59650 2.39938 2.69186 2.60075 1.93683 2.74045 2.74216 2.71402 2.70885 2.71053 2.65341 2.64092 2.07205 2.63473 2.07087 2.69393 2.06229 2.63634 2.07198 2.06944 2.70015 2.06970 2.06947 2.89795 2.07816 2.07809 2.24521 2.04341 1.99457 2.06130 2.06165 2.16024 2.09240 2.08139 2.10940 2.05338 2.12404 2.10577 2.11645 2.11823 2.04850 2.09865 2.07622 2.10832 2.09605 2.08331 2.10382 2.11560 2.06619 2.10139 2.11221 2.09935 2.07163 2.10221 2.09088 2.09009 2.08907 2.10288 2.09124 2.21456 2.02319 2.04544 2.01951 1.84578 1.84611 1.91222 1.91292 1.92492 -3.13125 0.01047 0.00937 -3.13210 -0.00258 3.13799 3.13996 -0.00265 -0.00065 3.14107 3.14059 -0.00088 -3.14087 0.00060 0.00110 -3.14061 0.00082 -3.13961 -3.14115 0.00160 0.00012 3.14149 3.14159 -0.00022 0.00034 -3.14124 -3.14113 0.00048 3.14144 -0.00034 -0.00003 3.14138 -0.00021 -3.14159 3.14027 -0.00111 0.00048 -3.14141 -3.14090 0.00040 -0.00052 3.14136 3.14125 -0.00005 0.00029 -3.14143 -3.14132 0.00015 -0.00036 3.14135 3.14102 -0.00046 -3.13923 1.06003 -1.05434 0.00327 -2.08066 2.08816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000015 0.002354 0.000330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.860473e-08 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 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 15 14 6 14 21 5 6 7 8 10 9 12 16 11 17 11 18 13 19 20 13 22 23 15 24 25 1.9032 1.2696 1.4244 1.3763 1.0249 1.4502 1.4511 1.4362 1.4335 1.4343 1.4041 1.3975 1.0965 1.3943 1.0959 1.4255 1.0913 1.3951 1.0964 1.0951 1.4288 1.0952 1.0951 1.5335 1.0997 1.0997 -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 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 6 6 14 5 5 6 4 4 8 3 3 4 4 4 12 5 5 11 6 6 11 5 5 13 8 8 9 7 7 13 10 10 12 2 2 3 1 1 1 14 14 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 21 21 6 7 7 8 10 10 4 9 9 12 16 16 11 17 17 11 18 18 13 19 19 9 20 20 13 22 22 12 23 23 3 15 15 14 24 25 24 25 25 128.641 117.0785 114.2804 118.1086 118.1252 123.7662 119.8839 119.254 120.8621 117.6483 121.7047 120.647 121.2633 121.3692 117.3674 120.2422 118.9628 120.7951 120.0959 119.3657 120.5384 121.2154 118.3865 120.3981 121.0224 120.2806 118.697 120.4475 119.7963 119.7562 119.6946 120.4831 119.8223 126.8785 115.9301 117.1913 115.7117 105.7555 105.7644 109.5643 109.6069 110.2899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 14 14 21 21 6 6 21 21 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 8 8 3 3 4 4 4 4 16 16 5 5 17 17 6 6 18 18 5 5 19 19 7 7 22 22 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 6 6 6 6 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 4 9 4 9 2 15 2 15 8 10 8 10 3 9 3 9 12 16 12 16 11 17 11 17 13 19 13 19 11 18 11 18 13 22 13 22 9 20 9 20 8 20 8 20 12 23 12 23 10 23 10 23 1 24 25 1 24 -179.3515 0.662 0.5416 -179.4449 -0.1734 179.793 179.9311 -0.1026 -0.0364 179.9706 179.9461 -0.0469 -179.9557 0.031 0.0629 -179.9505 0.0442 -179.8916 -179.9743 0.0898 0.0085 179.9988 180.0014 -0.0084 0.0178 -179.9818 -179.9751 0.0253 179.9886 -0.0334 0.0025 179.9805 -0.0115 -180.0 179.9268 -0.0617 0.0262 -179.9886 -179.9639 0.0213 -0.0319 179.9826 179.9904 0.0049 0.0157 -179.9914 -179.9847 0.0083 -0.0192 179.9878 179.9693 -0.0237 -179.9008 60.6954 -60.4534 0.1291 -119.2746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 209.58749999999992 AuxInfo=1/0/N:13,12,11,10,8,7,9,15,5,4,6,14,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:25ClO1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s7;s10s12;s2s3;s1s14;s7;s8;s9;s10;s11;s3;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.322164 0.000000 3.348591 2.352528 0.000000 5.339327 4.309629 2.450521 0.000000 6.669473 5.269376 3.729637 1.415208 0.000000 4.595825 3.002728 1.400175 1.404418 2.432759 0.000000 5.126607 5.009466 2.875077 1.404372 2.432908 2.450161 0.000000 7.252602 5.209162 4.187970 2.433051 1.404448 2.788702 3.712236 0.000000 5.423928 2.930207 2.390015 2.432978 2.808557 1.395245 3.724085 2.414081 0.000000 7.599946 6.573523 4.882974 2.432843 1.404343 3.711980 2.788751 2.449942 4.212831 0.000000 6.717853 4.198702 3.672435 2.808804 2.432871 2.414087 4.213105 1.395255 1.391715 3.723854 0.000000 6.298301 6.365190 4.270128 2.432714 2.808515 3.723920 1.395176 4.212893 4.865633 2.414039 5.060759 0.000000 7.441574 7.039669 5.099829 2.808535 2.432777 4.212880 2.414090 3.723856 5.060715 1.395213 4.865593 1.391712 0.000000 2.654892 1.228295 1.398675 3.731490 4.913563 2.515402 4.182260 5.144551 2.970830 6.134219 4.344730 5.567433 6.406729 0.000000 1.770618 2.381302 2.419910 4.818951 6.132027 3.782023 4.906553 6.529987 4.420692 7.239463 5.803831 6.240704 7.286121 1.510523 0.000000 4.303197 4.778349 2.598114 2.191615 3.437555 2.740519 1.085651 4.618560 4.129342 3.872872 4.893754 2.115961 3.372611 3.784674 4.205711 0.000000 8.313440 6.190979 5.275508 3.425736 2.170095 3.876632 4.598814 1.088120 3.391449 2.702421 2.143106 4.863579 4.092074 6.204231 7.607721 5.573164 0.000000 5.334135 2.382111 2.646458 3.430945 3.892640 2.180288 4.625429 3.379174 1.085402 5.296928 2.122341 5.850091 6.127751 2.726802 4.149251 4.860603 4.258280 0.000000 8.623409 7.396675 5.852954 3.425496 2.169952 4.598517 3.876574 2.702399 4.863502 1.088013 4.092081 3.391269 2.142911 7.061757 8.236121 4.960225 2.497664 5.924115 0.000000 7.472197 4.639729 4.540693 3.895061 3.414829 3.398994 5.299347 2.153613 2.151991 4.600589 1.086286 6.120044 5.831245 5.004320 6.479276 5.965457 2.460857 2.435168 4.785911 0.000000 3.180384 3.187664 1.014913 2.627789 4.023478 2.061157 2.538079 4.747807 3.272186 4.973374 4.453814 3.881133 4.918584 2.045397 2.460767 1.940504 5.825055 3.620114 6.013895 5.391616 0.000000 6.483095 7.047930 4.913115 3.415233 3.894800 4.601528 2.154383 5.299171 5.831992 3.398407 6.120402 1.086288 2.151105 6.154411 6.610431 2.422840 5.934015 6.769955 4.284592 7.187696 4.343039 0.000000 8.366586 8.109804 6.162430 3.894693 3.414936 5.299029 3.398574 4.600932 6.120073 2.153967 5.831500 2.151414 1.086158 7.467673 8.298793 4.260068 4.786378 7.193584 2.461351 6.746364 5.925415 2.477551 0.000000 2.366566 3.237243 2.535733 4.804470 6.162337 3.913074 4.721292 6.682598 4.709598 7.185731 6.068343 6.003279 7.119272 2.168084 1.093391 3.931566 7.765965 4.549518 8.211255 6.809729 2.225070 6.287073 8.098910 0.000000 2.367293 2.562839 3.300935 5.744989 6.997266 4.584666 5.949195 7.243262 4.976689 8.175377 6.360873 7.301558 8.306938 2.144948 1.093355 5.284486 8.298748 4.480144 9.138823 6.899008 3.478618 7.695949 9.335970 1.780927 0.000000 0.9741632 0.3177143 0.2479402 -9.95503 -9.92289 -9.91885 -9.91561 -9.91229 -9.91053 -9.90975 -9.90599 -9.90370 -9.90271 -9.18766 -7.01363 -6.99924 -6.99898 -0.98659 -0.88821 -0.81878 -0.80830 -0.76073 -0.71911 -0.69037 -0.67379 -0.64431 -0.59089 -0.57907 -0.56842 -0.53027 -0.50959 -0.47183 -0.46079 -0.45376 -0.44189 -0.42643 -0.41086 -0.40618 -0.39618 -0.38508 -0.37831 -0.36917 -0.35906 -0.35465 -0.34025 -0.31126 -0.30987 -0.30500 -0.28673 -0.27673 -0.26823 -0.24316 -0.23631 -0.21932 -0.18946 -0.08390 -0.05690 -0.04236 -0.00572 0.02595 0.03445 0.05227 0.10180 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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 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 -100.70702 -18.75452 -14.05246 -10.02124 -9.96452 -9.95503 -9.92289 -9.91885 -9.91561 -9.91229 -9.91053 -9.90975 -9.90599 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4.092798 3.441820 2.167151 7.175367 8.381738 5.020037 2.460074 5.978930 0.000000 7.659765 4.686383 4.642082 3.953667 3.448273 3.432814 5.388821 2.164028 2.175006 4.655110 1.095102 6.196049 5.892850 5.103366 6.636882 6.059275 2.507500 2.505989 4.797541 0.000000 2.370252 3.217764 1.024928 2.591277 4.032802 2.099628 2.488681 4.814688 3.369138 4.983392 4.550472 3.838114 4.917806 2.026053 2.535244 1.859635 5.892337 3.713717 6.027323 5.504101 0.000000 5.699890 7.316811 4.956206 3.458984 3.941545 4.705023 2.161913 5.374995 5.927821 3.430998 6.197113 1.095237 2.189635 6.265580 6.736175 2.445945 5.981599 6.853053 4.344250 7.274310 4.300079 0.000000 7.812781 8.405072 6.236058 3.961994 3.459534 5.412150 3.440188 4.659195 6.213514 2.166952 5.890549 2.190251 1.095116 7.611493 8.462388 4.319210 4.804319 7.287935 2.505452 6.815524 5.928009 2.517033 0.000000 2.442999 2.693668 3.196501 5.581744 6.898187 4.503767 5.717376 7.260990 5.068448 8.042749 6.474910 7.043053 8.113060 2.165755 1.099708 5.001381 8.338602 4.651287 9.017385 7.081489 3.288693 7.399831 9.127992 0.000000 2.443109 2.692695 3.198771 5.590348 6.906346 4.507514 5.729941 7.265850 5.067779 8.053414 6.475935 7.057324 8.126281 2.166281 1.099682 5.015406 8.343620 4.645660 9.027491 7.080205 3.290958 7.415815 9.142172 1.804821 0.000000 0.8539495 0.3422194 0.2447022 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5936 LenP2D= 19950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.04D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1052.18604814623 -1052.10825679063 0.077791355603 -1052.32840246718 -0.220145676551 -1052.39116718376 -0.062764716580 -1052.45267281418 -0.061505630414 -1052.45443439786 -0.001761583683 -1052.45476622180 -0.000331823944 -1052.45487446177 -0.000108239968 -1052.45487999817 -0.000005536403 -1052.45494344995 -0.000063451772 -1052.45494279533 0.000000654616 -1052.45494372654 -0.000000931213 -1052.45494385146 -0.000000124920 -1052.45494389187 -0.000000040403 -1052.45494389570 -0.000000003836 -1052.45494389589 -0.000000000184 -1052.45494389591 -0.000000000022 -1052.45494389590 0.000000000012 -1052.45494390 18 1.049268883668e+03 -4.476746458504e+03 1.372980503273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 983040000 MDV= 856017867 LenX= 856017867 LenY= 855985742 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.15429079e-01 6.31233803e-01 -1.12275151e+00 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009573032 0.034638997 0.031300581 0.004918444 -0.042247899 0.022292771 0.009025330 0.011041876 -0.001484525 0.007542980 0.013048485 -0.002200064 -0.007421881 -0.007959033 0.000810171 0.021951288 -0.028884321 0.002044912 -0.008162978 0.023041841 -0.000337534 0.000111765 -0.024176326 0.002255262 0.011582358 -0.003502230 -0.004723242 -0.017256241 0.014957824 0.001476581 -0.022040504 -0.005380827 0.004021663 0.020682969 0.011612856 -0.004500277 -0.021747470 -0.013644908 0.004182805 -0.010112125 0.024927173 -0.021868540 -0.001873332 -0.017727567 -0.029183747 0.007388839 0.001806536 -0.000079461 -0.006034314 -0.000224493 0.001024229 0.006579519 0.003392025 0.001067825 -0.003089230 -0.005219638 0.000816703 0.000509000 -0.005655083 0.000302377 0.000714757 0.005264988 -0.003966962 0.000480396 0.006155525 -0.000334123 -0.005586955 0.002808346 0.000747167 0.000094944 0.004386505 -0.004936909 0.002169406 -0.002460652 0.001272337 0.042247899 0.013112181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1052.48121984855 -1052.48128016842 -0.000060319876 -1052.48127967409 0.000000494338 -1052.48132252448 -0.000042850394 -1052.48132161238 0.000000912099 -1052.48132291762 -0.000001305237 -1052.48132297378 -0.000000056162 -1052.48132297510 -0.000000001321 -1052.48132297536 -0.000000000261 -1052.48132297543 -0.000000000063 -1052.48132297542 0.000000000009 -1052.48132298 11 1.048225834103e+03 -4.450375862470e+03 1.360353634515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 983040000 MDV= 856017867 LenX= 856017867 LenY= 855985742 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.715143 -18.760605 -14.059352 -10.029671 -9.980307 -9.965225 -9.932613 -9.926734 -9.921323 -9.918129 -9.915881 -9.915410 -9.912744 -9.910220 -9.907561 -9.193737 -7.019176 -7.006560 -7.005325 -0.973176 -0.884324 -0.803216 -0.788523 -0.753217 -0.713864 -0.682181 -0.674380 -0.652965 -0.593607 -0.574959 -0.564799 -0.525495 -0.507298 -0.468912 -0.454100 -0.447643 -0.446858 -0.431252 -0.401657 -0.394210 -0.388044 -0.382590 -0.381629 -0.366158 -0.360826 -0.349670 -0.341393 -0.309745 -0.306391 -0.305897 -0.291656 -0.286982 -0.274874 -0.243429 -0.231262 -0.226387 -0.193897 -0.083318 -0.054425 -0.050126 -0.048409 -0.000113 0.044201 0.053623 0.082061 0.102452 0.108299 0.117900 0.124262 0.127635 0.129069 0.143743 0.156385 0.168295 0.170001 0.178583 0.192076 0.202379 0.216737 0.228749 0.234946 0.240665 0.241016 0.258416 0.260980 0.267748 0.280215 0.283230 0.296648 0.306837 0.315179 0.322251 0.334493 0.342636 0.344464 0.348951 0.359197 0.362794 0.371183 0.374549 0.376735 0.384007 0.390810 0.398945 0.404944 0.412403 0.420201 0.435141 0.446562 0.452818 0.474169 0.485885 0.490676 0.510393 0.553258 0.553488 0.573896 0.586843 0.595458 0.602856 0.617919 0.624932 0.632376 0.641194 0.672807 0.683547 0.703381 0.739828 0.745737 0.769488 0.772500 0.791043 0.821288 0.832151 0.871792 0.909664 0.927264 0.939447 0.951851 0.971325 0.991210 0.997924 1.014579 1.034825 1.060297 1.060934 1.101629 1.126010 1.178049 1.195109 1.198737 1.205410 1.267578 1.327065 1.365979 1.393079 1.441341 1.462899 1.676241 5.874088 5.896087 5.913794 8.689460 22.259285 22.383007 22.471308 22.552807 22.561724 22.570824 22.612298 22.651961 22.681715 22.709738 22.757928 22.781785 31.486208 41.526915 217.569532 137.017085 29.117410 22.044173 15.957913 15.956221 15.955887 15.953453 15.953714 15.954410 15.955641 15.955082 15.954932 15.955231 15.954317 15.954022 21.398480 20.480383 20.496438 20.498391 2.449975 2.112977 1.651586 2.379593 1.564946 1.738441 1.642101 1.908222 1.842813 1.628155 1.492432 1.473006 1.623383 1.288852 1.537077 1.375716 1.245084 1.061219 1.643220 1.344205 1.330700 1.772571 1.187238 1.440813 2.293612 1.326122 1.189450 1.368232 1.492773 1.474620 1.354318 2.336614 1.391314 2.167299 1.469518 1.174747 2.430183 1.396607 1.533370 2.596286 1.442968 1.814209 1.707086 1.642369 1.615677 1.319440 1.299465 1.298497 1.267201 1.134539 1.416429 1.829523 1.140047 1.273575 1.491846 1.588902 1.981371 1.476292 1.650350 1.044256 1.238557 1.229555 1.229714 1.212334 1.228017 1.393775 1.611973 1.259488 1.466096 1.346279 2.102275 1.691706 1.354835 1.916847 1.450404 1.852548 1.896829 1.960402 1.934878 1.845680 1.450014 1.770865 1.425197 2.445685 1.998666 1.493419 1.477976 2.596588 2.056142 1.530984 2.071044 2.467445 1.557101 2.352761 2.885062 1.695564 2.529704 2.542505 2.758726 1.973036 2.250592 2.655857 2.580372 3.153394 2.500074 2.559648 3.197641 3.001656 3.052203 2.499335 1.958470 2.656719 2.448566 2.389197 2.926391 2.888312 2.755731 2.980173 2.933887 2.982609 2.967373 3.040200 2.959449 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 0.74384 1.22402 0.97427 1.01165 1.08441 0.92676 1.80028 1.78354 1.80339 0.22784 0.22926 0.22780 0.88729 0.67362 0.92581 0.94420 0.62028 0.99091 1.13254 0.85916 0.97566 0.86595 1.27775 1.04800 1.04423 0.41905 0.23224 0.38951 1.15912 0.83112 0.82401 0.73551 0.97238 1.01568 1.13971 0.10022 0.19619 0.46651 1.17431 0.81380 0.74708 0.50089 0.90507 0.91447 0.79562 -0.11587 -0.11101 0.21737 1.17436 0.81383 0.75631 0.44568 0.91023 0.92497 0.77036 -0.28416 -0.14164 0.20134 1.17436 0.81396 0.76116 0.32963 0.82656 0.92842 0.82067 -0.11048 -0.09867 0.20793 1.17435 0.81403 0.74905 0.54090 0.93297 0.91263 0.77535 0.14092 0.03163 0.26111 1.17436 0.81403 0.75163 0.55514 0.93992 0.91099 0.76725 0.20525 0.09383 0.25096 1.17434 0.81407 0.75050 0.56625 0.95847 0.90766 0.76310 0.12367 0.08133 0.23666 1.17439 0.81400 0.75362 0.55617 0.92391 0.93206 0.75512 0.13234 0.13482 0.24731 1.17440 0.81410 0.75339 0.54413 0.91328 0.94495 0.75061 -0.04549 0.14451 0.24343 1.17441 0.81411 0.75364 0.54192 0.90924 0.94166 0.75348 -0.00666 0.15403 0.23874 1.17441 0.81415 0.75456 0.52943 0.92697 0.92503 0.75563 0.10861 0.00959 0.24328 1.17451 0.81422 0.79133 0.22212 0.86847 0.87173 0.75196 0.10688 0.00022 0.15530 1.17449 0.81398 0.73603 0.83956 0.92629 0.67237 0.99291 0.19557 0.05157 0.26768 0.52034 0.27411 0.51545 0.24434 0.50581 0.18845 0.51564 0.24360 0.51550 0.25409 0.48671 0.18960 0.51582 0.25279 0.51564 0.25222 0.50412 0.19726 0.50412 0.19730 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 Cl O N C C C C C C C C C C C C H H H H H H H H H H -0.079174 -0.244086 -0.440449 0.158276 0.428718 0.346464 -0.332933 -0.463368 -0.376038 -0.423743 -0.237323 -0.274575 -0.241663 0.243253 -0.670441 0.205550 0.240211 0.305740 0.240757 0.230405 0.323693 0.231387 0.232141 0.298621 0.298575 0.00000 -5.93516788e-01 5.41350585e-01 5.23959805e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5086 1.3760 0.1332 2.0462 -84.6641 -92.1768 -98.4703 3.8578 -1.2561 -0.7627 7.1063 -0.4064 -6.6999 3.8578 -1.2561 -0.7627 -88.0103 -66.9261 38.7777 -69.4585 -5.6490 17.7508 -6.9210 -20.1428 18.6297 -1.0263 -3408.9334 -1566.6928 -160.7502 -149.4868 156.9026 -223.8790 40.3516 189.9914 40.2319 -976.9868 -661.6526 -337.6030 8.5060 75.4193 -57.3646 0 -1052.481323 5.397E-9 3.242E-5 5.2833499,-0.302158,-4.981192,2.8681488,-0.933852,-0.5670649 C01 [X(C12H10Cl1N1O1)] -0.5935168 0.5413506 0.052396 @ -0.000007537 -0.000009127 -0.000012140 0.000045089 -0.000099014 -0.000012274 0.000111635 0.000010017 -0.000057229 0.000017340 0.000006128 0.000003385 0.000012239 -0.000003955 0.000000772 -0.000076245 -0.000058985 0.000026286 -0.000033670 0.000036734 0.000001628 0.000022856 -0.000017451 -0.000000140 0.000030972 0.000021595 -0.000014776 -0.000013079 0.000023387 0.000000845 -0.000037861 -0.000002095 0.000008981 0.000034737 -0.000004002 -0.000005387 -0.000016816 -0.000030662 -0.000000695 -0.000100643 0.000126295 0.000055443 0.000016951 0.000012942 -0.000006416 -0.000001869 -0.000007265 -0.000008189 -0.000003068 0.000004852 0.000008464 0.000002407 0.000004058 0.000009274 0.000002344 -0.000007844 0.000002715 0.000007691 0.000000041 0.000005351 -0.000001838 -0.000002692 0.000010258 -0.000008917 -0.000000203 -0.000005148 0.000003334 0.000004928 -0.000001052 -0.000002066 0.000001563 -0.000005655 -0.000003986 -0.000009244 -0.000004301 209.58749999999992 AuxInfo=1/0/N:13,12,11,10,8,7,9,15,5,4,6,14,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:25ClO1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s7;s10s12;s2s3;s1s14;s7;s8;s9;s10;s11;s3;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000227313 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.58749999999992 0 1 AuxInfo=1/0/N:13,12,11,10,8,7,9,15,5,4,6,14,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:25ClO1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s7;s10s12;s2s3;s1s14;s7;s8;s9;s10;s11;s3;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29707.inp" -scrdir="/scratch/" chk=000227313-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 000227313 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000040 0.027411 0.007241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.181746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.3150806452 178 412 178 57 57 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 25 25 25 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 0 209.58749999999992 AuxInfo=1/0/N:13,12,11,10,8,7,9,15,5,4,6,14,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:25ClO1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s7;s10s12;s2s3;s1s14;s7;s8;s9;s10;s11;s3;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.080899 0.000000 3.028153 2.367181 0.000000 4.933581 4.455744 2.460229 0.000000 6.383071 5.449419 3.777519 1.450172 0.000000 4.389106 3.029247 1.424377 1.451081 2.488274 0.000000 4.490206 5.228957 2.911072 1.436168 2.475711 2.546528 0.000000 7.175352 5.363250 4.272457 2.495844 1.433452 2.848290 3.790884 0.000000 5.484766 2.923164 2.470361 2.480831 2.850969 1.404148 3.815875 2.454557 0.000000 7.223288 6.816003 4.948719 2.488625 1.434333 3.800473 2.828157 2.494292 4.285290 0.000000 6.794474 4.286376 3.768522 2.858710 2.451935 2.451792 4.293722 1.394265 1.425544 3.765387 0.000000 5.623994 6.615138 4.308416 2.469608 2.846315 3.817487 1.397541 4.279767 4.949804 2.441901 5.126248 0.000000 6.916518 7.312791 5.166857 2.866938 2.465313 4.317037 2.453267 3.773795 5.145197 1.395112 4.917137 1.428840 0.000000 2.916573 1.269616 1.376334 3.783678 5.005076 2.524176 4.274096 5.255492 3.024144 6.257865 4.447464 5.671037 6.539611 0.000000 1.903222 2.380410 2.484945 4.911212 6.261514 3.864426 5.023763 6.686259 4.544601 7.391074 5.962131 6.364372 7.443225 1.533522 0.000000 3.497107 4.978346 2.618803 2.214572 3.485109 2.826398 1.096488 4.701659 4.219978 3.923606 4.979996 2.136415 3.429074 3.857929 4.304572 0.000000 8.258140 6.374802 5.368264 3.482730 2.185639 3.944138 4.659394 1.095851 3.451748 2.713595 2.170103 4.904454 4.104602 6.334387 7.777365 5.642835 0.000000 5.507711 2.181974 2.700496 3.466235 3.942285 2.159978 4.701564 3.440911 1.091319 5.376608 2.191831 5.924018 6.212019 2.715618 4.228146 4.929241 4.351635 0.000000 8.298091 7.620213 5.911596 3.474257 2.180557 4.666620 3.924558 2.704026 4.905168 1.096439 4.092798 3.441820 2.167151 7.175367 8.381739 5.020037 2.460074 5.978930 0.000000 7.659765 4.686383 4.642082 3.953668 3.448273 3.432814 5.388822 2.164029 2.175006 4.655110 1.095103 6.196050 5.892850 5.103365 6.636883 6.059275 2.507500 2.505988 4.797542 0.000000 2.370252 3.217765 1.024928 2.591277 4.032802 2.099628 2.488681 4.814689 3.369138 4.983392 4.550472 3.838114 4.917805 2.026053 2.535244 1.859635 5.892336 3.713717 6.027323 5.504101 0.000000 5.699889 7.316812 4.956206 3.458984 3.941546 4.705023 2.161913 5.374995 5.927821 3.430999 6.197113 1.095237 2.189635 6.265579 6.736175 2.445946 5.981599 6.853053 4.344250 7.274311 4.300079 0.000000 7.812781 8.405072 6.236057 3.961993 3.459534 5.412150 3.440188 4.659194 6.213514 2.166952 5.890548 2.190251 1.095116 7.611493 8.462388 4.319210 4.804318 7.287935 2.505451 6.815524 5.928009 2.517034 0.000000 2.442999 2.693668 3.196501 5.581744 6.898187 4.503767 5.717375 7.260990 5.068448 8.042749 6.474910 7.043053 8.113060 2.165755 1.099708 5.001381 8.338602 4.651288 9.017385 7.081489 3.288693 7.399831 9.127991 0.000000 2.443109 2.692695 3.198772 5.590348 6.906346 4.507514 5.729940 7.265850 5.067778 8.053413 6.475934 7.057324 8.126280 2.166282 1.099682 5.015406 8.343620 4.645661 9.027491 7.080205 3.290957 7.415815 9.142172 1.804821 0.000000 C12H10ClNO 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 0 209.58749999999992 AuxInfo=1/0/N:13,12,11,10,8,7,9,15,5,4,6,14,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:25ClO1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s5;s8s9;s7;s10s12;s2s3;s1s14;s7;s8;s9;s10;s11;s3;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8539495 0.3422194 0.2447022 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= 6555 NPrTT= 33240 LenC2= 5936 LenP2D= 19950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.04D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 174 174 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1052.22495118164 -1051.85507267333 0.369878508304 -1052.28908778661 -0.434015113276 -1052.45668016466 -0.167592378049 -1052.46394807678 -0.007267912121 -1052.48014386921 -0.016195792436 -1052.48115980053 -0.001015931312 -1052.48127277541 -0.000112974879 -1052.48130820489 -0.000035429487 -1052.48131381447 -0.000005609579 -1052.48131565338 -0.000001838912 -1052.48135353835 -0.000037884963 -1052.48135358684 -0.000000048493 -1052.48135352321 0.000000063630 -1052.48135376030 -0.000000237090 -1052.48135379205 -0.000000031746 -1052.48135379278 -0.000000000729 -1052.48135379287 -0.000000000090 -1052.48135379288 -0.000000000013 -1052.48135379288 0.000000000001 -1052.48135379 20 1.048225616093e+03 -4.450375236843e+03 1.360353186313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781482. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 5.41D+02 1.73D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 1.41D+02 2.50D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 9.26D-01 1.06D-01. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 7.10D-04 4.37D-03. 61 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 2.74D-07 9.45D-05. 14 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 3.79D-11 9.48D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 7.44D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 6.25D-15 Solved reduced A of dimension 377 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.925 13.309 194.157 0.079 -0.045 60.641 394.222 39.457 450.918 0.222 0.021 90.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1243.400S Mon Jan 8 00:18:54 2018 -100.71515 -18.76061 -14.05936 -10.02968 -9.98031 -9.96524 -9.93262 -9.92674 -9.92133 -9.91813 -9.91589 -9.91541 -9.91275 -9.91022 -9.90757 -9.19374 -7.01918 -7.00656 -7.00533 -0.97318 -0.88433 -0.80322 -0.78852 -0.75322 -0.71387 -0.68218 -0.67438 -0.65297 -0.59361 -0.57496 -0.56480 -0.52550 -0.50730 -0.46891 -0.45410 -0.44765 -0.44686 -0.43126 -0.40166 -0.39421 -0.38805 -0.38260 -0.38163 -0.36616 -0.36083 -0.34968 -0.34139 -0.30975 -0.30639 -0.30590 -0.29166 -0.28699 -0.27487 -0.24343 -0.23126 -0.22639 -0.19390 -0.08332 -0.05444 -0.05013 -0.04841 -0.00012 0.04420 0.05361 0.08205 0.10244 0.10828 0.11789 0.12426 0.12763 0.12907 0.14374 0.15637 0.16828 0.16998 0.17857 0.19207 0.20238 0.21671 0.22872 0.23491 0.24061 0.24102 0.25832 0.26098 0.26775 0.28014 0.28319 0.29663 0.30682 0.31517 0.32223 0.33448 0.34261 0.34445 0.34892 0.35918 0.36278 0.37118 0.37456 0.37671 0.38401 0.39080 0.39892 0.40493 0.41240 0.42020 0.43514 0.44656 0.45282 0.47416 0.48589 0.49068 0.51038 0.55326 0.55348 0.57388 0.58680 0.59545 0.60285 0.61788 0.62493 0.63237 0.64119 0.67278 0.68355 0.70338 0.73985 0.74572 0.76953 0.77252 0.79103 0.82131 0.83215 0.87178 0.90966 0.92726 0.93943 0.95181 0.97126 0.99121 0.99789 1.01456 1.03476 1.06028 1.06094 1.10160 1.12596 1.17803 1.19498 1.19871 1.20539 1.26757 1.32705 1.36595 1.39306 1.44133 1.46289 1.67623 5.87409 5.89605 5.91380 8.68946 22.25928 22.38300 22.47130 22.55280 22.56172 22.57082 22.61229 22.65195 22.68171 22.70973 22.75792 22.78178 31.48620 41.52691 217.56953 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 Cl O N C C C C C C C C C C C C H H H H H H H H H H -0.079214 -0.244052 -0.440379 0.158166 0.428711 0.346301 -0.332880 -0.463310 -0.375794 -0.423749 -0.237316 -0.274611 -0.241639 0.243118 -0.670401 0.205547 0.240206 0.305657 0.240774 0.230428 0.323698 0.231411 0.232127 0.298620 0.298581 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 N C C C C C C C C C C C C -0.079214 -0.244052 -0.116681 0.158166 0.428711 0.346301 -0.127332 -0.223104 -0.070138 -0.182975 -0.006888 -0.043199 -0.009512 0.243118 -0.073200 0.00000 -4.96985504e-01 -6.33065617e-01 -2.75405132e-03 2.09925067e+02 1.33091434e+01 1.94156507e+02 7.94487130e-02 -4.50847945e-02 6.06405683e+01 -7.9235 0.0009 0.0011 0.0021 5.6158 8.6900 27.5005 66.9842 74.7045 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 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 27.4883 66.9822 74.7010 84.6445 143.9256 178.8019 189.1304 257.1615 277.2142 369.5594 418.9532 425.5506 447.2008 472.3143 510.3962 528.1849 542.6714 578.4643 646.5206 647.2392 674.0135 712.7283 751.0529 766.4475 782.9057 786.9777 814.4607 864.1338 873.3133 904.2115 931.5808 932.1671 956.0985 988.8866 996.5735 1030.9207 1057.1272 1091.9418 1149.6564 1154.2959 1184.4297 1191.1497 1217.4790 1237.1071 1256.8535 1279.8103 1291.8980 1372.1421 1408.4330 1418.3066 1423.1686 1446.1603 1455.7082 1506.6685 1551.0483 1590.6168 1599.1265 1611.5915 1637.6367 3071.3231 3114.9617 3126.7240 3131.2647 3144.8100 3153.9146 3156.0453 3165.0402 3191.7748 3480.8707 7.0988 5.7920 2.8005 9.8433 3.6077 4.0816 8.7709 8.7847 3.6763 10.5489 2.9436 4.9831 6.5820 3.3560 7.0459 6.8326 3.0373 2.8240 3.1658 5.8200 6.5598 1.4672 1.1903 5.6633 5.4838 1.9991 1.4424 4.8539 1.8894 1.7113 6.3226 1.3573 1.4052 1.3392 1.3604 3.1528 2.5537 2.2410 1.1097 1.4209 1.1112 1.3554 2.1233 1.9184 1.1872 1.8762 2.2613 2.3860 2.7861 1.5918 2.2223 2.4909 2.3378 2.9824 2.3824 6.8162 5.6179 5.7668 5.3357 1.0564 1.0869 1.0878 1.0872 1.0939 1.1096 1.0965 1.1004 1.0948 1.0754 0.0032 0.0153 0.0092 0.0416 0.0440 0.0769 0.1848 0.3423 0.1665 0.8488 0.3044 0.5317 0.7756 0.4411 1.0814 1.1231 0.5270 0.5568 0.7797 1.4365 1.7558 0.4391 0.3956 1.9601 1.9804 0.7295 0.5637 2.1355 0.8490 0.8244 3.2329 0.6949 0.7568 0.7716 0.7961 1.9742 1.6814 1.5743 0.8641 1.1154 0.9184 1.1331 1.8543 1.7298 1.1049 1.8106 2.2237 2.6467 3.2562 1.8866 2.6520 3.0693 2.9189 3.9888 3.3769 10.1607 8.4642 8.8245 8.4309 5.8712 6.2136 6.2658 6.2805 6.3743 6.5029 6.4349 6.4944 6.5710 7.6770 0.0496 3.0078 13.4220 0.2826 0.6317 3.2056 8.7403 3.4585 2.3197 1.5141 10.5070 2.2224 30.0383 0.3166 0.5181 5.7962 1.8842 1.2995 0.1270 0.6540 77.7066 19.9012 43.6275 2.2042 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