Gaussian 09 GINC-KIMIK2022 CBGUSER 000229331 EM64L-G09RevD.01 5-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 267.60369999999983 0 1 AuxInfo=1/0/N:14,12,13,17,18,15,16,10,7,19,8,11,9,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5;s2s5s7;s7;s6s10;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s10;s5;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7722.inp" -scrdir="/scratch/" chk=000229331.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 000229331 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R28 R29 1 2 3 4 5 5 5 6 7 7 7 8 8 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 9 6 6 8 9 21 11 9 10 12 15 16 11 20 13 14 22 14 23 24 17 25 18 26 19 27 19 28 1.7234 1.2135 1.2186 1.2196 1.4334 1.4078 1.0235 1.4821 1.5032 1.3964 1.4048 1.4066 1.4123 1.403 1.0973 1.4036 1.398 1.0951 1.3964 1.0969 1.092 1.395 1.0969 1.3939 1.0883 1.3971 1.0916 1.398 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 3 3 4 9 9 10 5 5 15 2 2 5 7 7 11 6 6 10 7 7 14 11 11 14 12 12 13 8 8 17 8 8 18 15 15 19 16 16 19 1 1 17 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 16 16 16 17 17 17 18 18 18 19 19 19 9 21 21 4 11 11 10 12 12 15 16 16 5 7 7 11 20 20 10 13 13 14 22 22 14 23 23 13 24 24 17 25 25 18 26 26 19 27 27 19 28 28 17 18 18 125.7849 115.5419 118.6655 125.2297 117.4748 117.2944 121.3031 118.1577 120.4745 122.4261 117.0843 120.4895 123.5087 122.9508 113.5302 118.6935 121.5788 119.724 119.1611 119.4168 121.4221 120.0856 119.6212 120.2908 119.0854 119.8116 121.1026 120.2292 119.9382 119.831 119.5884 120.6147 119.7969 119.6943 120.9214 119.3843 119.339 120.1691 120.4919 119.1293 120.4158 120.4549 119.1993 119.0412 121.7596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 9 9 21 21 8 8 21 21 3 3 4 4 10 10 12 12 9 9 12 12 9 9 10 10 5 5 16 16 5 5 15 15 7 7 20 20 6 6 10 10 7 7 22 22 11 11 23 23 8 8 25 25 8 8 26 26 15 15 27 27 16 16 28 28 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 16 15 16 2 7 2 7 10 13 10 13 2 5 2 5 11 20 11 20 14 22 14 22 17 25 17 25 18 26 18 26 6 13 6 13 14 23 14 23 13 24 13 24 12 24 12 24 19 27 19 27 19 28 19 28 1 18 1 18 1 17 1 17 -1.1855 178.9435 179.8457 -0.0252 -1.823 179.3138 177.1165 -1.7467 -176.795 3.1104 3.5662 -176.5285 125.3855 -55.7441 -51.7046 127.1658 -178.1646 1.1383 -1.1413 178.1615 178.2186 -1.2223 1.1034 -178.3375 -179.869 0.1336 -0.0024 -179.9998 179.8754 -0.0557 0.0018 -179.9293 -179.4607 0.6359 1.2232 -178.6802 -179.9834 -0.202 -0.0803 179.7012 -0.5317 179.9196 178.9054 -0.6432 0.025 179.5741 -179.7536 -0.2044 -0.0203 179.9646 179.9771 -0.0379 0.0214 -179.9547 179.9536 -0.0226 -179.958 0.0448 0.057 -179.9401 179.9575 -0.0453 -0.0663 179.9309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 7709 LenP2D= 25122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.89D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00606 0.01246 0.01429 0.01575 0.01625 0.01675 0.01757 0.01982 0.02045 0.02049 0.02064 0.02075 0.02075 0.02089 0.02107 0.02113 0.02121 0.02122 0.02128 0.02133 0.02142 0.02147 0.04397 0.09727 0.14656 0.15845 0.15999 0.16000 0.16000 0.16001 0.16007 0.16030 0.16046 0.21109 0.21971 0.22002 0.22197 0.23045 0.23510 0.23888 0.24011 0.24523 0.24994 0.25000 0.25000 0.25012 0.26553 0.29492 0.32257 0.33732 0.34009 0.34028 0.34230 0.34340 0.34581 0.34637 0.34703 0.35018 0.37353 0.40926 0.41263 0.41528 0.41914 0.43315 0.43781 0.44531 0.45066 0.45290 0.45652 0.45994 0.46166 0.46398 0.47875 0.55165 0.73705 0.95728 0.97725 RFO step: Lambda=-1.50960117D-05. 1 2 3 0.00293504 0.00001037 0.00000000 0.00001248 0.00001193 0.00001193 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 R28 R29 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 D57 D58 D59 D60 D61 D62 D63 D64 3.44356 2.39835 2.43474 2.43970 2.69252 2.63149 1.93205 2.80761 2.85744 2.67260 2.68416 2.68514 2.68619 2.66510 2.06876 2.66697 2.66537 2.06837 2.66599 2.06564 2.06777 2.66660 2.06167 2.66230 2.07353 2.65979 2.06645 2.66201 2.06607 2.23601 2.00543 2.04091 2.16698 2.05922 2.05695 2.16090 2.04100 2.08091 2.14856 2.04583 2.08879 2.15871 2.10881 2.01564 2.07626 2.15315 2.05298 2.06712 2.07945 2.13661 2.10869 2.05566 2.11877 2.06234 2.08704 2.13378 2.10139 2.09225 2.08954 2.08800 2.08781 2.10736 2.10598 2.09871 2.07849 2.09001 2.09331 2.09987 2.07318 2.10420 2.10580 2.08359 2.07920 2.12040 -0.01324 3.13213 -3.10907 0.03630 -0.04854 3.10096 3.04650 -0.08719 3.14003 -0.00690 0.00692 -3.14002 2.78943 -0.35982 -0.32281 2.81112 -3.12946 -0.03179 -0.01785 3.07982 3.13214 0.00236 0.01849 -3.11129 -3.13457 0.01219 0.00315 -3.13327 3.13659 -0.00210 -0.00136 -3.14005 3.14118 0.00512 0.04099 -3.09508 -3.12866 0.00546 0.00737 3.14149 -0.00593 3.13691 3.12342 -0.01693 -0.00692 3.13343 -3.14082 -0.00047 -0.00266 3.14032 3.13370 -0.00650 -0.00092 -3.14065 3.13780 -0.00193 -3.14015 0.00036 0.00005 3.14056 -3.14124 0.00144 -0.00151 3.14117 0.00017 0.00064 0.00094 0.00108 0.00017 0.00034 -0.00022 0.00061 0.00021 0.00014 0.00002 0.00040 0.00005 -0.00037 0.00002 -0.00041 -0.00007 0.00005 0.00015 0.00000 0.00000 -0.00006 -0.00021 -0.00028 0.00005 -0.00014 0.00010 0.00009 0.00009 0.00116 -0.00057 -0.00058 0.00015 -0.00005 -0.00010 0.00033 -0.00025 -0.00008 0.00087 -0.00056 -0.00031 0.00067 -0.00090 0.00023 -0.00016 0.00035 -0.00019 -0.00030 -0.00013 0.00044 0.00003 -0.00001 -0.00002 -0.00023 0.00012 0.00011 0.00000 0.00001 -0.00002 0.00001 0.00009 -0.00010 0.00019 -0.00006 -0.00014 0.00018 -0.00010 -0.00008 0.00012 -0.00007 -0.00005 0.00010 0.00010 -0.00019 0.00000 -0.00003 -0.00002 -0.00004 -0.00020 0.00016 -0.00018 0.00018 0.00022 0.00021 -0.00019 -0.00020 0.00013 -0.00021 0.00024 -0.00010 0.00007 0.00006 -0.00004 -0.00005 -0.00004 -0.00006 0.00006 0.00004 -0.00004 -0.00006 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00155 0.00046 0.00121 0.00105 -0.00033 0.00025 0.00004 -0.00065 -0.00064 0.00052 -0.00074 0.00018 -0.00018 -0.00021 -0.00021 -0.00028 -0.00012 -0.00001 0.00011 -0.00007 -0.00002 -0.00005 -0.00004 0.00000 -0.00009 -0.00046 -0.00006 -0.00037 -0.00011 0.00043 0.00048 -0.00100 -0.00023 0.00018 0.00005 -0.00115 0.00058 0.00044 -0.00025 0.00035 -0.00010 0.00053 -0.00144 0.00064 -0.00065 -0.00053 0.00112 -0.00013 -0.00035 0.00048 -0.00015 0.00068 -0.00054 -0.00025 0.00002 0.00023 0.00011 -0.00015 0.00003 0.00009 -0.00007 -0.00003 0.00009 -0.00012 0.00004 -0.00038 0.00019 0.00019 -0.00033 0.00014 0.00019 -0.00029 -0.00034 0.00063 -0.00260 -0.00267 -0.00018 -0.00025 -0.00402 0.00011 -0.00645 -0.00232 0.00170 0.00109 0.00085 0.00024 -0.01130 -0.01532 -0.00763 -0.01164 0.00268 0.00114 -0.00107 -0.00261 -0.00221 -0.00146 0.00135 0.00209 -0.00012 0.00034 -0.00004 0.00041 -0.00004 0.00008 -0.00011 0.00001 -0.00026 0.00038 0.00123 0.00187 0.00069 0.00006 0.00005 -0.00059 -0.00092 -0.00083 -0.00168 -0.00159 0.00021 0.00012 0.00087 0.00078 0.00007 0.00011 -0.00039 -0.00035 0.00023 0.00008 0.00011 -0.00004 0.00017 0.00006 0.00013 0.00002 -0.00031 -0.00021 -0.00016 -0.00005 -0.00032 0.00045 0.00017 0.00044 0.00007 -0.00019 -0.00035 0.00161 0.00113 -0.00017 0.00074 0.00034 0.00026 -0.00041 0.00022 -0.00041 0.00000 0.00010 0.00013 0.00004 0.00001 -0.00012 -0.00024 -0.00048 0.00022 0.00014 0.00027 0.00042 0.00028 0.00228 -0.00168 -0.00047 0.00001 0.00000 0.00001 0.00209 -0.00138 -0.00073 0.00177 -0.00129 -0.00048 0.00046 -0.00108 0.00061 0.00005 0.00215 -0.00215 -0.00079 -0.00010 0.00089 0.00042 -0.00090 0.00050 -0.00065 0.00039 0.00025 0.00001 0.00013 -0.00014 -0.00008 0.00035 -0.00027 0.00037 0.00011 -0.00048 0.00069 -0.00045 -0.00024 0.00035 -0.00026 -0.00009 0.00040 0.00045 -0.00085 0.00305 0.00178 -0.00073 -0.00201 0.00024 0.00193 0.00406 0.00575 0.00194 0.00164 -0.00084 -0.00114 0.01357 0.01194 0.01423 0.01260 -0.00033 0.00095 -0.00101 0.00027 0.00064 -0.00109 0.00122 -0.00051 -0.00138 -0.00231 -0.00007 -0.00101 0.00112 0.00099 -0.00011 -0.00024 -0.00002 0.00030 -0.00133 -0.00102 0.00057 0.00029 0.00025 -0.00004 -0.00068 -0.00032 0.00111 0.00146 -0.00006 -0.00042 0.00023 -0.00012 0.00026 0.00012 0.00121 0.00107 0.00010 0.00006 0.00024 0.00019 -0.00058 -0.00027 -0.00044 -0.00013 0.00040 0.00008 0.00045 0.00013 0.00122 0.00091 0.00139 0.00149 -0.00026 0.00006 -0.00031 0.00096 0.00049 0.00035 0.00000 0.00052 0.00008 -0.00062 0.00001 -0.00069 -0.00012 0.00009 0.00024 -0.00003 -0.00001 -0.00017 -0.00028 -0.00048 0.00013 -0.00032 0.00021 0.00005 0.00017 0.00271 -0.00120 -0.00147 -0.00022 0.00018 0.00006 0.00096 -0.00078 -0.00029 0.00151 -0.00093 -0.00057 0.00106 -0.00244 0.00132 -0.00060 0.00162 -0.00103 -0.00092 -0.00045 0.00136 0.00027 -0.00022 -0.00004 -0.00090 0.00041 0.00048 0.00012 -0.00002 -0.00011 0.00001 0.00029 -0.00030 0.00046 -0.00002 -0.00044 0.00031 -0.00026 -0.00005 0.00002 -0.00012 0.00010 0.00011 0.00012 -0.00022 0.00045 -0.00089 -0.00091 -0.00226 -0.00380 0.00204 -0.00240 0.00344 0.00365 0.00272 0.00002 -0.00091 0.00226 -0.00337 0.00660 0.00097 0.00236 0.00210 -0.00208 -0.00234 -0.00154 -0.00253 0.00257 0.00157 -0.00150 -0.00198 -0.00012 -0.00060 0.00109 0.00107 -0.00022 -0.00023 -0.00028 0.00068 -0.00010 0.00086 0.00127 0.00035 0.00030 -0.00062 -0.00159 -0.00115 -0.00057 -0.00012 0.00015 -0.00029 0.00110 0.00066 0.00033 0.00022 0.00081 0.00071 0.00033 0.00013 0.00035 0.00015 -0.00042 -0.00021 -0.00031 -0.00011 0.00009 -0.00012 0.00029 0.00008 3.44478 2.39926 2.43612 2.44119 2.69226 2.63154 1.93174 2.80857 2.85794 2.67295 2.68416 2.68566 2.68627 2.66447 2.06878 2.66628 2.66525 2.06846 2.66623 2.06561 2.06776 2.66644 2.06139 2.66182 2.07366 2.65948 2.06666 2.66206 2.06624 2.23873 2.00423 2.03944 2.16676 2.05940 2.05701 2.16186 2.04022 2.08062 2.15007 2.04489 2.08822 2.15978 2.10637 2.01696 2.07566 2.15477 2.05195 2.06620 2.07900 2.13797 2.10896 2.05544 2.11873 2.06144 2.08745 2.13426 2.10151 2.09224 2.08943 2.08802 2.08810 2.10706 2.10644 2.09869 2.07805 2.09031 2.09305 2.09982 2.07320 2.10408 2.10591 2.08369 2.07931 2.12018 -0.01279 3.13123 -3.10998 0.03404 -0.05233 3.10300 3.04410 -0.08375 -3.13951 -0.00418 0.00694 -3.14092 2.79169 -0.36319 -0.31621 2.81209 -3.12710 -0.02969 -0.01993 3.07748 3.13060 -0.00017 0.02106 -3.10971 -3.13607 0.01021 0.00303 -3.13387 3.13767 -0.00103 -0.00158 -3.14028 3.14090 0.00580 0.04089 -3.09422 -3.12739 0.00581 0.00767 3.14087 -0.00752 3.13576 3.12285 -0.01705 -0.00676 3.13314 -3.13972 0.00018 -0.00233 3.14055 3.13452 -0.00579 -0.00059 -3.14052 3.13815 -0.00178 -3.14057 0.00015 -0.00027 3.14045 -3.14115 0.00131 -0.00122 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001157 0.000266 0.009914 0.002932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.359640e-05 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 R28 R29 1 2 3 4 5 5 5 6 7 7 7 8 8 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 9 6 6 8 9 21 11 9 10 12 15 16 11 20 13 14 22 14 23 24 17 25 18 26 19 27 19 28 1.8223 1.2692 1.2884 1.291 1.4248 1.3925 1.0224 1.4857 1.5121 1.4143 1.4204 1.4209 1.4215 1.4103 1.0947 1.4113 1.4105 1.0945 1.4108 1.0931 1.0942 1.4111 1.091 1.4088 1.0973 1.4075 1.0935 1.4087 1.0933 -DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0009|-DE/DX = 0.0011|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 8 9 3 3 4 9 9 10 5 5 15 2 2 5 7 7 11 6 6 10 7 7 14 11 11 14 12 12 13 8 8 17 8 8 18 15 15 19 16 16 19 1 1 17 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 16 16 16 17 17 17 18 18 18 19 19 19 9 21 21 4 11 11 10 12 12 15 16 16 5 7 7 11 20 20 10 13 13 14 22 22 14 23 23 13 24 24 17 25 25 18 26 26 19 27 27 19 28 28 17 18 18 128.1142 114.9025 116.9353 124.1587 117.9847 117.8547 123.8106 116.941 119.2275 123.1035 117.2174 119.6788 123.6852 120.8259 115.4874 118.9608 123.3665 117.6272 118.4371 119.1434 122.4187 120.8191 117.7809 121.3965 118.1636 119.5786 122.2564 120.4008 119.8773 119.7219 119.6337 119.6227 120.7429 120.6639 120.247 119.0889 119.7486 119.9377 120.3137 118.7846 120.5616 120.6537 119.3806 119.1291 121.4902 -DE/DX = 0.0012|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 D59 D60 D61 D62 D63 9 9 21 21 8 8 21 21 3 3 4 4 10 10 12 12 9 9 12 12 9 9 10 10 5 5 16 16 5 5 15 15 7 7 20 20 6 6 10 10 7 7 22 22 11 11 23 23 8 8 25 25 8 8 26 26 15 15 27 27 16 16 28 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 16 15 16 2 7 2 7 10 13 10 13 2 5 2 5 11 20 11 20 14 22 14 22 17 25 17 25 18 26 18 26 6 13 6 13 14 23 14 23 13 24 13 24 12 24 12 24 19 27 19 27 19 28 19 28 1 18 1 18 1 17 1 -0.7588 179.4577 -178.1368 2.0797 -2.781 177.6718 174.5513 -4.9958 -180.0894 -0.3955 0.3964 -179.9097 159.8227 -20.6161 -18.4956 161.0656 -179.3051 -1.8214 -1.023 176.4606 179.4585 0.1354 1.0597 -178.2635 -179.5978 0.6984 0.1807 -179.5232 179.7133 -0.1202 -0.078 -179.9115 179.9764 0.2931 2.3484 -177.3349 -179.2589 0.313 0.4223 179.9941 -0.3398 179.7317 178.9587 -0.9699 -0.3962 179.5324 -179.9559 -0.0272 -0.1524 179.9273 179.548 -0.3723 -0.0527 -179.9461 179.7827 -0.1107 -179.9173 0.0206 0.0027 179.9406 -179.9797 0.0823 -0.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.60369999999983 AuxInfo=1/0/N:14,12,13,17,18,15,16,10,7,19,8,11,9,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5;s2s5s7;s7;s6s10;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s10;s5;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.793222 0.000000 12.182240 6.951253 0.000000 10.485049 6.065783 2.164929 0.000000 5.929614 2.310943 6.491326 5.216125 0.000000 10.984367 5.935368 1.218595 1.219568 5.356149 0.000000 8.282937 2.390940 4.719532 4.123838 2.435400 3.763229 0.000000 4.497388 2.919985 7.843507 6.398314 1.433449 6.678210 3.815375 0.000000 6.883683 1.213478 6.075919 5.112173 1.407754 5.016174 1.503231 2.529132 0.000000 8.835765 3.494682 3.571642 2.729608 3.023961 2.488264 1.396435 4.400749 2.528051 0.000000 10.207104 4.688634 2.312629 2.311244 4.353968 1.482139 2.408234 5.757293 3.801651 1.402960 0.000000 9.229219 2.999187 4.946029 4.944879 3.546041 4.264804 1.404811 4.851838 2.495250 2.431733 2.782665 0.000000 10.999012 5.043816 2.738112 3.573779 5.071040 2.492069 2.805341 6.501711 4.307432 2.447786 1.403608 2.422870 0.000000 10.547254 4.340717 4.132772 4.723490 4.734792 3.769007 2.428381 6.110077 3.788009 2.813947 2.413662 1.398031 1.396436 0.000000 3.991824 2.803320 8.805455 7.407856 2.489087 7.646830 4.494524 1.406586 3.011289 5.263879 6.642599 5.392409 7.293506 6.746603 0.000000 3.988432 4.312247 8.378586 6.791780 2.427558 7.214669 4.838730 1.412346 3.763641 5.192794 6.476396 5.904922 7.315354 7.059075 2.447267 0.000000 2.696472 4.141316 10.103685 8.594989 3.751448 8.925518 5.880396 2.421162 4.404231 6.597316 7.985254 6.768607 8.672804 8.127584 1.394950 2.811964 0.000000 2.695070 5.279071 9.734444 8.071155 3.711895 8.558804 6.147027 2.426510 4.948492 6.540902 7.847694 7.182670 8.690896 8.388003 2.816498 1.393858 2.441720 0.000000 1.723387 5.191651 10.503706 8.871911 4.206377 9.312726 6.566223 2.774001 5.186413 7.126960 8.495938 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5.733167 3.851840 1.410309 0.000000 9.517639 2.836768 5.016445 5.006854 3.712653 4.276473 1.420398 5.003826 2.500031 2.445294 2.790808 0.000000 11.220800 5.086987 2.779222 3.652910 5.165001 2.498284 2.852099 6.587161 4.361800 2.472818 1.411301 2.448183 0.000000 10.842589 4.239125 4.188743 4.801196 4.899411 3.781854 2.461651 6.263367 3.814174 2.833761 2.421070 1.410456 1.410783 0.000000 4.113787 2.887758 8.951593 7.465947 2.502103 7.718293 4.554989 1.420913 3.061863 5.337610 6.726494 5.482551 7.403910 6.850213 0.000000 4.102985 4.376531 8.237195 6.360108 2.429676 6.959668 4.854353 1.421470 3.765513 5.014455 6.371913 6.133602 7.403576 7.285583 2.457582 0.000000 2.796128 4.245972 10.236110 8.617245 3.774684 8.980512 5.953235 2.448065 4.468925 6.664218 8.066532 6.890212 8.796371 8.260163 1.411105 2.822475 0.000000 2.793577 5.374436 9.619055 7.681640 3.733382 8.339534 6.188186 2.459277 4.981669 6.411230 7.775350 7.420661 8.797465 8.625968 2.843612 1.408829 2.456987 0.000000 1.822254 5.301185 10.519209 8.697836 4.235436 9.238869 6.631349 2.812108 5.243899 7.104986 8.508323 7.726168 9.398739 9.035582 2.437889 2.424951 1.407503 1.408676 0.000000 8.378602 4.096423 3.927688 2.374520 2.712588 2.647334 2.213983 3.963168 2.878386 1.094743 2.149260 3.460998 3.438299 3.926087 5.137232 4.388031 6.355552 5.770597 6.606303 0.000000 6.517429 3.227058 5.846880 4.239390 1.022398 4.588910 2.548872 2.074172 2.067428 2.522932 3.867051 3.913640 4.890446 4.892841 3.377455 2.528292 4.522155 3.934629 4.726309 2.050291 0.000000 9.385230 2.472231 6.093152 6.070818 3.986025 5.370419 2.159810 5.093128 2.643045 3.423534 3.884913 1.094535 3.447835 2.189953 5.295244 6.354746 6.665992 7.536985 7.650710 4.356998 4.419069 0.000000 12.285882 6.159677 2.437939 3.977850 6.230276 2.696836 3.944743 7.654449 5.454846 3.451384 2.170160 3.452014 1.093088 2.198005 8.494634 8.420556 9.884741 9.822166 10.464416 4.315392 5.896104 4.372916 0.000000 11.680408 4.884468 4.853385 5.774812 5.848729 4.666644 3.450025 7.167636 4.673496 3.927946 3.417152 2.173550 2.172172 1.094219 7.632173 8.252811 9.034101 9.565089 9.892962 5.020152 5.916003 2.525832 2.536809 0.000000 4.976802 2.170682 8.916912 7.658884 2.749325 7.739764 4.269344 2.177552 2.772919 5.277191 6.601715 4.966095 7.093320 6.368233 1.090988 3.444413 2.180691 3.934551 3.431924 5.286598 3.751244 4.605666 8.183475 7.046983 0.000000 4.959638 4.894362 7.608356 5.627126 2.645186 6.347475 4.829220 2.189959 4.035492 4.692735 5.955886 6.179500 7.102599 7.183424 3.454436 1.097263 3.919716 2.166072 3.417422 3.922676 2.294154 6.573256 8.056274 8.202877 4.354471 0.000000 2.925193 4.684874 11.112243 9.576666 4.669839 9.874691 6.664190 3.440421 5.154161 7.499432 8.884415 7.462271 9.514495 8.860694 2.174201 3.915964 1.093516 3.444768 2.174980 7.275321 5.497240 7.099380 10.607277 9.553927 2.514558 5.013187 0.000000 2.926519 6.411979 10.085403 8.041500 4.607394 8.819881 7.028593 3.452244 5.924178 7.094264 8.408158 8.309491 9.511787 9.452941 3.936914 2.178650 3.446731 1.093317 2.179489 6.350440 4.625651 8.498351 10.499346 10.423984 5.027861 2.498255 4.345827 0.000000 0.8748689 0.1175381 0.1041898 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= 200 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 7679 LenP2D= 24977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.52D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1294.36133956405 -1294.38564371868 -0.024304154625 -1291.99385482394 2.391788894733 -1294.54528278307 -2.551427959130 -1294.70172652528 -0.156443742211 -1294.48816629290 0.213560232387 -1294.75299531384 -0.264829020942 -1294.78971846152 -0.036723147678 -1294.79670115860 -0.006982697079 -1294.80002032525 -0.003319166652 -1294.80008433987 -0.000064014625 -1294.80009491217 -0.000010572303 -1294.80018085461 -0.000085942432 -1294.80014689486 0.000033959748 -1294.80018444183 -0.000037546969 -1294.80018622894 -0.000001787117 -1294.80018622165 0.000000007296 -1294.80018631899 -0.000000097340 -1294.80018633906 -0.000000020069 -1294.80018634010 -0.000000001047 -1294.80018634013 -0.000000000027 -1294.80018634021 -0.000000000076 -1294.80018634 22 1.290810760000e+03 -5.764876377910e+03 1.817532315206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.60089085e-02 1.35059502e+00 -2.72714343e-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 28 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.046393821 -0.007370142 0.004497566 0.020019458 -0.023768959 -0.068003974 -0.094574872 0.021539828 0.004172092 0.049846389 -0.054934173 0.062536707 0.004176502 -0.004007719 -0.002377859 0.036432655 0.027006209 -0.054554668 0.008517682 0.000328546 -0.003246618 -0.018459130 0.004663493 0.003741010 -0.015378549 0.024628868 0.068105231 0.000615697 -0.005710704 0.012892518 0.004826197 0.004380390 -0.009265515 0.003696790 0.003676389 -0.009743908 -0.014875543 -0.000021071 0.006815251 -0.003291301 0.006298123 -0.007944294 -0.005228400 -0.005040420 -0.015109614 -0.003325944 0.000374431 -0.000945272 0.002772512 -0.001678580 -0.003099542 0.001637719 0.002630258 0.007477933 -0.022384946 0.003215833 -0.003020595 -0.001636541 0.001079876 -0.000752207 -0.002039355 -0.000092215 -0.002360592 0.000641162 -0.000773919 0.000374040 0.002057169 -0.001277407 0.000757750 -0.000820378 0.001170520 -0.000716193 0.001539844 0.001788059 0.005279915 -0.003632429 0.002145535 0.003832354 0.001067159 -0.000540198 -0.000823548 0.001406629 0.000289152 0.001482035 0.094574872 0.021683960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1294.82281211198 -1294.82592238075 -0.003110268766 -1294.82590233274 0.000020048005 -1294.82593137132 -0.000029038572 -1294.82587581716 0.000055554153 -1294.82594586139 -0.000070044221 -1294.82595134399 -0.000005482604 -1294.82596772481 -0.000016380821 -1294.82596803293 -0.000000308117 -1294.82596781751 0.000000215413 -1294.82596806581 -0.000000248294 -1294.82596806997 -0.000000004159 -1294.82596807158 -0.000000001611 -1294.82596807214 -0.000000000559 -1294.82596807216 -0.000000000025 -1294.82596807218 -0.000000000020 -1294.82596807 16 1.289676998185e+03 -5.728547077566e+03 1.800046893555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709156 -18.817878 -18.817474 -18.765005 -14.228563 -14.072247 -10.036736 -9.997549 -9.979696 -9.976206 -9.966284 -9.964451 -9.959449 -9.953191 -9.952362 -9.937430 -9.936045 -9.931799 -9.924954 -9.188167 -7.013943 -7.000194 -6.999842 -1.128037 -0.979819 -0.972678 -0.892173 -0.839613 -0.818106 -0.772790 -0.761641 -0.736083 -0.705775 -0.688201 -0.663350 -0.623777 -0.597668 -0.585763 -0.556962 -0.542491 -0.527243 -0.507381 -0.486403 -0.480142 -0.474715 -0.462374 -0.448637 -0.439861 -0.431061 -0.430045 -0.416076 -0.409543 -0.402855 -0.385829 -0.374939 -0.363103 -0.358497 -0.355938 -0.351903 -0.336100 -0.318338 -0.287044 -0.278970 -0.275428 -0.274953 -0.274076 -0.270684 -0.255858 -0.252269 -0.233833 -0.214009 -0.155578 -0.111832 -0.072464 -0.063050 -0.052842 -0.020954 -0.012224 0.020682 0.046566 0.065005 0.081498 0.084174 0.096646 0.106471 0.119140 0.124027 0.128330 0.130293 0.137460 0.144917 0.154737 0.161844 0.171159 0.190439 0.197422 0.205362 0.208866 0.226025 0.229596 0.246276 0.248991 0.256045 0.260576 0.270494 0.271860 0.287647 0.291044 0.297172 0.301827 0.309920 0.318613 0.320438 0.326646 0.330577 0.341835 0.344796 0.349269 0.353404 0.361614 0.364024 0.369526 0.372262 0.383176 0.387680 0.391988 0.394312 0.408997 0.417406 0.432572 0.441328 0.445071 0.457474 0.460125 0.471986 0.490582 0.502123 0.513219 0.521640 0.530759 0.540135 0.552207 0.570426 0.577779 0.591043 0.601820 0.610586 0.612294 0.623252 0.646356 0.660558 0.665190 0.674068 0.678458 0.684129 0.713739 0.722683 0.748373 0.759983 0.773116 0.801193 0.808511 0.824133 0.847311 0.879057 0.885499 0.899444 0.908792 0.931121 0.938564 0.951883 0.965267 0.972185 1.005573 1.021098 1.037055 1.056040 1.079037 1.126053 1.138285 1.156418 1.174095 1.234174 1.260555 1.280191 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S 0.74383 1.22402 0.97460 1.01036 1.08824 0.92827 1.78246 1.80197 1.80310 0.22887 0.22791 0.22724 0.66529 0.90758 0.92820 0.57640 0.97017 0.96395 1.13252 0.85918 0.97246 0.86856 1.28632 1.02765 1.06304 0.41586 0.38631 0.24753 1.13277 0.85881 0.99247 0.93107 0.87779 1.06989 1.33664 0.18466 0.37166 0.43953 1.13276 0.85882 0.99140 0.93005 1.19532 1.02039 1.07065 0.36001 0.34662 0.30004 1.15913 0.83110 0.82185 0.76129 0.97767 1.15287 0.99124 0.16803 0.46587 0.14704 1.15966 0.83046 0.89482 0.64775 0.95555 0.96119 0.99203 0.07761 0.28267 0.17664 1.17436 0.81386 0.75363 0.48470 0.89877 0.79861 0.90567 -0.06545 0.15937 -0.22632 1.17438 0.81413 0.76568 0.29814 0.80622 0.81446 0.95292 -0.11338 0.19387 -0.21656 1.17449 0.81399 0.78657 0.25425 0.90178 0.75572 0.84170 0.08540 0.17327 0.07296 1.17434 0.81394 0.74925 0.60084 0.91246 0.78526 0.92684 0.14321 0.21218 0.15791 1.17440 0.81392 0.76753 0.36647 0.91708 0.84813 0.80756 -0.17377 0.16927 -0.05909 1.17443 0.81397 0.75922 0.58277 0.92360 0.74026 0.93164 0.05936 0.19255 0.17145 1.17440 0.81403 0.75853 0.56717 0.96312 0.75383 0.89038 0.16141 0.18973 0.08531 1.17440 0.81412 0.75658 0.53723 0.92069 0.77412 0.91446 -0.01015 0.22381 0.07911 1.17436 0.81408 0.75403 0.55007 0.90669 0.76399 0.95196 0.02068 0.22420 0.16411 1.17434 0.81411 0.74815 0.55582 0.91867 0.79478 0.91274 0.15180 0.25759 0.11081 1.17439 0.81406 0.75367 0.53715 0.92332 0.76807 0.92328 0.04311 0.22666 0.03451 1.17438 0.81411 0.75465 0.51458 0.90596 0.77357 0.93691 -0.00803 0.21739 0.09872 1.17449 0.81401 0.74980 0.64688 0.75391 0.83131 0.95081 -0.03681 0.24408 -0.00716 0.50776 0.22355 0.49678 0.18291 0.50736 0.20507 0.50570 0.20148 0.51289 0.23853 0.50371 0.18110 0.51413 0.25592 0.51088 0.23152 0.51107 0.23067 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 28 Cl O O O N N C C C C C C C C C C C C C H H H H H H H H H -0.052463 -0.259432 -0.195279 -0.206057 -0.476091 0.021611 0.302783 0.510136 0.139873 -0.476236 0.368504 -0.349255 -0.357935 -0.184371 -0.324163 -0.438821 -0.198220 -0.182230 -0.121329 0.268689 0.320303 0.287571 0.292828 0.248585 0.315191 0.229952 0.257599 0.258257 0.00000 -3.43684965e-01 6.92362677e-01 -4.60619510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8736 1.7598 -1.1708 2.2871 -136.0725 -117.3365 -119.0751 -4.7019 19.1788 -0.4457 -11.9111 6.8249 5.0863 -4.7019 19.1788 -0.4457 -241.8760 -51.5031 -62.5635 -81.5410 11.3462 -120.1298 -16.7646 -4.2312 -20.1086 12.2488 -11577.6309 -348.6514 -1466.1153 443.7989 259.3224 502.4047 132.1118 154.3497 126.3705 -1829.2634 -2000.7906 -284.7037 23.0280 -12.7791 108.1868 0 -1294.8259681 4.589E-9 3.509E-4 -8.8556412,5.0741267,3.7815145,-3.4957186,14.2590008,-0.3313606 C01 [X(C13H9Cl1N2O3)] -0.343685 0.6923627 -0.4606195 @ 0.000166158 -0.000040180 0.000016093 -0.000331266 0.000414203 -0.000836843 -0.000959497 -0.000020009 -0.000075227 0.000668553 -0.000554272 0.000672034 0.000382011 0.000324820 0.000068124 0.000079781 0.000532343 -0.000004590 -0.000131352 0.000672773 -0.000104692 -0.000434813 -0.000054242 0.000157233 -0.000104685 -0.000922516 0.000961800 -0.000193925 -0.000219422 0.000218527 0.000625554 0.000280261 -0.001364533 -0.000095296 -0.000200820 -0.000037257 -0.000236260 -0.000161393 0.000594307 0.000264025 0.000026149 -0.000108316 0.000470492 -0.000011754 -0.000289660 0.000307690 -0.000029356 -0.000044749 -0.000252073 0.000070787 0.000347909 -0.000504285 0.000067845 -0.000094330 0.000155585 -0.000027982 -0.000212118 -0.000215366 -0.000013294 0.000145036 0.000090706 -0.000050832 -0.000192825 0.000018862 0.000017881 -0.000044470 -0.000006187 -0.000026362 -0.000012697 -0.000006053 0.000024224 0.000022335 0.000156774 -0.000102476 0.000159476 -0.000000630 -0.000002893 0.000063841 0.000057370 0.000011626 -0.000091868 0.000028127 -0.000005110 0.000087461 267.60369999999983 AuxInfo=1/0/N:14,12,13,17,18,15,16,10,7,19,8,11,9,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5;s2s5s7;s7;s6s10;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s10;s5;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000229331 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H9ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.60369999999983 0 1 AuxInfo=1/0/N:14,12,13,17,18,15,16,10,7,19,8,11,9,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5;s2s5s7;s7;s6s10;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s10;s5;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8347.inp" -scrdir="/scratch/" chk=000229331-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 000229331 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.001341 0.000350 0.091697 0.027956 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.017640e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.9972182928 216 504 216 71 71 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 28 28 28 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 0 267.60369999999983 AuxInfo=1/0/N:14,12,13,17,18,15,16,10,7,19,8,11,9,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5;s2s5s7;s7;s6s10;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s10;s5;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.000049 0.000000 12.287553 7.211976 0.000000 10.396231 6.374729 2.279188 0.000000 6.057504 2.347401 6.496736 5.047321 0.000000 11.003263 6.155254 1.288407 1.291035 5.260243 0.000000 8.448301 2.421562 4.812045 4.176236 2.457175 3.784965 0.000000 4.634360 2.977051 7.840550 6.218663 1.424818 6.580031 3.836571 0.000000 7.042516 1.269152 6.198162 5.190273 1.392524 5.070291 1.512095 2.533478 0.000000 8.916168 3.697557 3.644493 2.762290 2.931891 2.488355 1.414280 4.329077 2.581972 0.000000 10.317634 4.838869 2.379875 2.380452 4.329410 1.485723 2.433257 5.733167 3.851840 1.410308 0.000000 9.517639 2.836768 5.016445 5.006854 3.712653 4.276473 1.420398 5.003826 2.500031 2.445295 2.790808 0.000000 11.220799 5.086986 2.779222 3.652910 5.165001 2.498283 2.852099 6.587161 4.361800 2.472818 1.411301 2.448183 0.000000 10.842589 4.239125 4.188743 4.801196 4.899411 3.781853 2.461651 6.263367 3.814174 2.833762 2.421071 1.410456 1.410783 0.000000 4.113786 2.887758 8.951594 7.465948 2.502104 7.718294 4.554989 1.420913 3.061863 5.337611 6.726494 5.482551 7.403911 6.850214 0.000000 4.102985 4.376532 8.237195 6.360108 2.429677 6.959668 4.854353 1.421470 3.765513 5.014455 6.371912 6.133602 7.403576 7.285583 2.457583 0.000000 2.796127 4.245972 10.236110 8.617245 3.774684 8.980513 5.953235 2.448065 4.468924 6.664219 8.066532 6.890212 8.796371 8.260163 1.411105 2.822476 0.000000 2.793576 5.374436 9.619056 7.681640 3.733382 8.339534 6.188186 2.459277 4.981669 6.411231 7.775350 7.420661 8.797465 8.625968 2.843612 1.408829 2.456986 0.000000 1.822254 5.301185 10.519209 8.697835 4.235436 9.238868 6.631348 2.812107 5.243898 7.104986 8.508322 7.726167 9.398738 9.035582 2.437888 2.424951 1.407502 1.408675 0.000000 8.378603 4.096422 3.927688 2.374520 2.712588 2.647334 2.213983 3.963168 2.878386 1.094742 2.149259 3.460998 3.438298 3.926087 5.137233 4.388030 6.355552 5.770598 6.606303 0.000000 6.517430 3.227058 5.846880 4.239390 1.022398 4.588910 2.548872 2.074173 2.067429 2.522933 3.867051 3.913640 4.890446 4.892842 3.377456 2.528292 4.522156 3.934629 4.726309 2.050291 0.000000 9.385230 2.472230 6.093151 6.070818 3.986024 5.370419 2.159810 5.093128 2.643044 3.423534 3.884913 1.094535 3.447835 2.189953 5.295244 6.354745 6.665992 7.536985 7.650709 4.356997 4.419069 0.000000 12.285882 6.159677 2.437938 3.977850 6.230276 2.696836 3.944744 7.654449 5.454846 3.451383 2.170161 3.452014 1.093088 2.198005 8.494634 8.420555 9.884741 9.822166 10.464415 4.315392 5.896104 4.372916 0.000000 11.680408 4.884468 4.853384 5.774813 5.848729 4.666644 3.450025 7.167637 4.673497 3.927947 3.417153 2.173551 2.172173 1.094219 7.632174 8.252811 9.034102 9.565089 9.892961 5.020152 5.916004 2.525833 2.536809 0.000000 4.976802 2.170683 8.916911 7.658883 2.749324 7.739764 4.269343 2.177551 2.772918 5.277192 6.601714 4.966094 7.093320 6.368233 1.090987 3.444413 2.180691 3.934551 3.431923 5.286598 3.751244 4.605666 8.183475 7.046983 0.000000 4.959639 4.894362 7.608356 5.627126 2.645186 6.347475 4.829219 2.189959 4.035492 4.692735 5.955885 6.179500 7.102598 7.183424 3.454436 1.097262 3.919717 2.166072 3.417421 3.922676 2.294154 6.573256 8.056274 8.202877 4.354471 0.000000 2.925194 4.684874 11.112242 9.576665 4.669838 9.874691 6.664189 3.440420 5.154160 7.499432 8.884414 7.462271 9.514494 8.860694 2.174200 3.915964 1.093516 3.444768 2.174980 7.275320 5.497240 7.099380 10.607276 9.553927 2.514558 5.013187 0.000000 2.926519 6.411979 10.085403 8.041500 4.607394 8.819881 7.028593 3.452244 5.924178 7.094264 8.408157 8.309491 9.511787 9.452941 3.936914 2.178650 3.446731 1.093317 2.179489 6.350441 4.625651 8.498351 10.499346 10.423985 5.027861 2.498256 4.345827 0.000000 C13H9ClN2O3 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 0 267.60369999999983 AuxInfo=1/0/N:14,12,13,17,18,15,16,10,7,19,8,11,9,1,5,6,2,3,4/E:(4,5)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:28ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s4;;s5;s2s5s7;s7;s6s10;s7;s11;s12s13;s8;s8;s15;s16;s1s17s18;s10;s5;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8748689 0.1175381 0.1041898 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= 9316 NPrTT= 48011 LenC2= 7679 LenP2D= 24977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.52D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1294.37210476447 -1294.39226382018 -0.020159055710 -1292.17700883557 2.215254984615 -1294.54201573700 -2.365006901430 -1294.68821009013 -0.146194353130 -1294.50520591600 0.183004174129 -1294.74678860090 -0.241582684902 -1294.81142174032 -0.064633139421 -1294.82037553915 -0.008953798821 -1294.82564143813 -0.005265898989 -1294.82576133683 -0.000119898698 -1294.82579737152 -0.000036034683 -1294.82580667180 -0.000009300280 -1294.82582791680 -0.000021245007 -1294.82584036935 -0.000012452551 -1294.82593371610 -0.000093346743 -1294.82593332106 0.000000395036 -1294.82593399301 -0.000000671950 -1294.82593405510 -0.000000062085 -1294.82593414412 -0.000000089027 -1294.82593416164 -0.000000017518 -1294.82593416258 -0.000000000942 -1294.82593416266 -0.000000000079 -1294.82593416267 -0.000000000008 -1294.82593416 24 1.289677187941e+03 -5.728547622137e+03 1.800047281740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752403. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 8.52D+02 1.48D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 9.33D+02 1.23D+01. 84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 1.44D+00 1.87D-01. 84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 2.34D-03 6.21D-03. 78 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 4.19D-07 6.43D-05. 22 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 3.46D-11 6.26D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 6.08D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 438 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.810 -12.815 187.167 -6.330 -4.220 69.149 593.822 -42.040 447.891 -22.204 -14.651 107.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1734.300S Fri Jan 5 16:28:40 2018 -100.70916 -18.81787 -18.81747 -18.76500 -14.22856 -14.07224 -10.03673 -9.99754 -9.97969 -9.97620 -9.96628 -9.96444 -9.95944 -9.95318 -9.95236 -9.93743 -9.93604 -9.93179 -9.92495 -9.18817 -7.01395 -7.00020 -6.99984 -1.12803 -0.97982 -0.97268 -0.89217 -0.83961 -0.81810 -0.77279 -0.76164 -0.73608 -0.70577 -0.68820 -0.66335 -0.62377 -0.59766 -0.58576 -0.55696 -0.54249 -0.52724 -0.50738 -0.48640 -0.48014 -0.47471 -0.46237 -0.44863 -0.43986 -0.43106 -0.43004 -0.41607 -0.40954 -0.40286 -0.38583 -0.37493 -0.36310 -0.35849 -0.35594 -0.35190 -0.33610 -0.31834 -0.28704 -0.27896 -0.27543 -0.27495 -0.27407 -0.27068 -0.25585 -0.25227 -0.23383 -0.21401 -0.15558 -0.11182 -0.07246 -0.06305 -0.05284 -0.02095 -0.01222 0.02069 0.04657 0.06501 0.08151 0.08418 0.09665 0.10648 0.11915 0.12403 0.12833 0.13030 0.13747 0.14492 0.15475 0.16185 0.17115 0.19047 0.19743 0.20537 0.20889 0.22603 0.22961 0.24629 0.24905 0.25607 0.26058 0.27053 0.27187 0.28765 0.29106 0.29720 0.30184 0.30992 0.31863 0.32046 0.32664 0.33058 0.34186 0.34483 0.34927 0.35341 0.36165 0.36403 0.36951 0.37227 0.38323 0.38775 0.39202 0.39437 0.40899 0.41742 0.43258 0.44134 0.44507 0.45747 0.46014 0.47204 0.49058 0.50213 0.51323 0.52165 0.53076 0.54015 0.55221 0.57044 0.57779 0.59104 0.60183 0.61058 0.61230 0.62330 0.64641 0.66056 0.66519 0.67408 0.67848 0.68413 0.71373 0.72268 0.74840 0.76000 0.77314 0.80119 0.80853 0.82414 0.84728 0.87905 0.88551 0.89947 0.90880 0.93112 0.93855 0.95190 0.96526 0.97218 1.00558 1.02110 1.03710 1.05607 1.07907 1.12606 1.13829 1.15639 1.17410 1.23418 1.26058 1.28022 1.32776 1.35755 1.39407 1.42231 1.45208 1.52944 1.69977 1.73068 5.86884 5.90060 5.90355 8.80168 22.22080 22.28705 22.48203 22.50236 22.51461 22.54887 22.56618 22.60111 22.62126 22.65479 22.67038 22.73386 22.74976 31.32561 31.48143 41.43116 41.53391 41.54144 217.70354 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 28 Cl O O O N N C C C C C C C C C C C C C H H H H H H H H H -0.052428 -0.259376 -0.195290 -0.206057 -0.476135 0.021594 0.302790 0.510359 0.139732 -0.476286 0.368579 -0.349232 -0.357933 -0.184408 -0.324164 -0.438905 -0.198232 -0.182222 -0.121372 0.268686 0.320284 0.287559 0.292837 0.248602 0.315166 0.230011 0.257593 0.258247 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N N C C C C C C C C C C C C C -0.052428 -0.259376 -0.195290 -0.206057 -0.155850 0.021594 0.302790 0.510359 0.139732 -0.207601 0.368579 -0.061673 -0.065096 0.064194 -0.008998 -0.208894 0.059360 0.076025 -0.121372 0.00000 -4.07322839e-01 5.92681360e-01 5.40783900e-01 3.26810432e+02 -1.28149878e+01 1.87166573e+02 -6.33027627e+00 -4.21986634e+00 6.91489906e+01 -9.5562 -4.6759 -0.8623 0.0013 0.0016 0.0019 20.8305 27.0029 46.7859 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 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|A|A|A 20.6999 26.8968 46.7739 57.7852 71.2280 119.7337 135.8395 167.4565 191.0404 213.8925 247.1080 307.3185 337.1909 338.8775 371.1670 404.5032 410.7954 418.2872 440.5501 481.1332 511.9745 534.3017 619.3212 632.6718 642.8157 651.2804 659.8591 695.6271 702.2292 705.2265 739.4360 789.9757 815.5474 832.6191 835.7089 846.6110 894.7611 929.0216 939.7129 969.0012 983.0731 988.8815 993.9958 1014.2991 1069.6059 1077.3170 1090.7195 1110.1402 1120.3407 1173.8847 1185.3851 1215.0285 1246.0696 1258.8885 1293.3970 1297.1052 1367.3241 1378.1922 1396.7153 1400.2214 1430.7451 1469.0563 1480.2600 1510.6529 1573.2029 1595.9400 1603.5957 1610.9571 1614.8839 3122.7604 3154.7512 3157.2144 3169.2269 3172.1155 3174.8304 3188.1680 3198.3396 3531.2421 4.7929 8.9650 10.4352 9.9267 7.5576 6.5286 8.8341 5.8509 5.9002 8.2128 7.9891 5.8106 7.9884 6.4999 6.5904 8.7159 3.0096 3.2051 7.1541 6.0074 2.8159 6.0958 6.3934 3.3990 1.6123 6.9182 5.4268 2.4469 9.4468 3.5363 6.1281 8.5532 1.3926 1.8092 3.3082 1.4142 6.8625 1.5872 1.3633 1.3848 1.3215 5.9787 4.2282 1.3716 2.6925 2.0964 1.8085 1.8841 1.6518 1.1352 1.1149 7.0532 4.2447 1.8837 1.3429 1.4024 5.2440 10.5046 6.7107 4.4491 3.3437 2.5031 2.5981 2.2626 6.8669 6.0522 6.3051 4.7866 7.2126 1.0905 1.0882 1.0912 1.0913 1.0941 1.0952 1.0974 1.0955 1.0761 0.0012 0.0038 0.0135 0.0195 0.0226 0.0551 0.0960 0.0967 0.1269 0.2214 0.2874 0.3233 0.5351 0.4398 0.5349 0.8402 0.2992 0.3304 0.8181 0.8194 0.4349 1.0253 1.4448 0.8016 0.3925 1.7289 1.3922 0.6976 2.7447 1.0362 1.9741 3.1449 0.5457 0.7390 1.3613 0.5972 3.2371 0.8071 0.7093 0.7661 0.7525 3.4446 2.4614 0.8314 1.8149 1.4335 1.2677 1.3681 1.2215 0.9216 0.9230 6.1350 3.8831 1.7589 1.3236 1.3902 5.7764 11.7558 7.7132 5.1394 4.0328 3.1827 3.3541 3.0422 10.0133 9.0823 9.5528 7.3188 11.0822 6.2652 6.3811 6.4085 6.4581 6.4867 6.5042 6.5719 6.6024 7.9057 3.9046 0.1411 0.7722 0.5696 6.8923 2.8016 3.7581 0.3594 0.5089 2.4891 1.0825 8.7842 2.7511 0.2583 0.2427 16.0991 0.4850 2.0431 12.1298 2.9976 39.1452 0.6462 0.7110 5.8980 28.1155 8.5157 6.0236 63.7487 44.4073 0.3362 10.7054 14.0384 39.2163 26.7609 6.2706 63.5103 9.7622 18.5952 2.2021 1.7973 3.5560 2.0129 34.2122 2.6521 65.9450 11.2683 26.7446 40.2804 3.0989 27.8153 0.8001 281.1975 29.3072 36.4733 1.9810 22.8658 92.1755 135.7437 1.2824 17.8892 14.2251 16.5261 214.4637 376.3868 40.7104 43.3761 1.1687 87.6892 1.7272 11.8795 5.6545 4.8508 2.2147 6.0705 1.7047 2.8373 8.8692 11.4025 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 0.02 0.01 0.01 0.01 0.15 -0.02 0.01 0.00 -0.01 -0.03 0.22 0.00 -0.03 -0.06 -0.01 0.00 0.08 0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.00 -0.01 0.03 -0.01 -0.01 0.04 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