Gaussian 09 GINC-KIMIK2157 CBGUSER 000007093 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 169.56669999999997 0 1 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25024.inp" -scrdir="/scratch/" chk=000007093.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007093 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 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 6 3 4 5 6 13 14 7 15 16 8 9 17 18 19 20 21 10 22 11 23 12 24 12 25 26 1.7813 1.4494 1.4492 1.4107 1.5205 1.0994 1.0955 1.5166 1.0983 1.0946 1.3949 1.3949 1.0941 1.0948 1.0945 1.0952 1.0946 1.3948 1.0839 1.3948 1.084 1.3948 1.0862 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 6 6 13 2 2 2 7 7 15 2 2 8 1 1 1 3 3 17 4 4 4 19 19 20 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 8 9 9 3 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 12 24 24 12 25 25 11 26 26 119.1727 120.4086 120.4157 111.0255 108.4906 113.3778 107.6429 112.5969 103.1778 110.1426 108.9295 114.0499 107.4112 112.2228 103.6419 119.9984 120.0045 119.9971 111.4274 107.234 107.4547 111.5966 111.1928 107.7196 111.7548 111.3722 110.1833 107.621 107.8804 107.8693 119.9965 123.8099 116.1843 120.0033 123.7736 116.2114 120.0055 120.0596 119.9345 119.9988 120.0605 119.9401 119.9987 119.9996 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 9 9 2 2 8 8 5 5 22 22 5 5 23 23 8 8 24 24 9 9 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 13 14 6 13 14 7 15 16 7 15 16 8 9 8 9 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 26 -90.8602 27.2337 141.2152 89.7697 -152.1364 -38.1549 -90.2642 27.2995 142.5191 89.1059 -153.3305 -38.1108 179.3575 -0.6246 -0.0047 -179.9868 179.6284 -60.5264 59.7765 61.0221 -179.1327 -58.8299 -52.0249 67.8203 -171.8769 -62.8884 57.5204 177.1847 178.6119 -60.9793 58.685 65.3376 -174.2536 -54.5892 -179.9784 -1.1336 0.0037 178.8485 179.9923 -1.2994 0.0102 178.7185 -0.022 179.7599 -178.9524 0.8295 -0.0058 179.7216 -178.809 0.9183 0.0264 -179.9855 -179.7557 0.2323 -0.0125 179.9994 -179.7402 0.2717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 5114 LenP2D= 17385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.58D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00496 0.00543 0.00962 0.01044 0.01171 0.01960 0.02084 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02736 0.04305 0.04316 0.04909 0.05476 0.05598 0.05672 0.05713 0.05815 0.09118 0.09755 0.12756 0.13095 0.14745 0.15200 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16057 0.16226 0.19001 0.21756 0.22000 0.22083 0.22223 0.23320 0.23781 0.24964 0.25664 0.27227 0.29675 0.31115 0.33796 0.33991 0.34216 0.34234 0.34270 0.34320 0.34357 0.34630 0.34649 0.35204 0.35260 0.35354 0.35529 0.35881 0.37818 0.38225 0.41712 0.42140 0.45504 0.46490 0.46498 0.47418 0.51786 RFO step: Lambda=-1.07993684D-06. 1 2 3 0.00152132 0.00000244 0.00000000 0.00000160 0.00000115 0.00000115 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 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 3.58321 2.77746 2.79266 2.66586 2.91212 2.08730 2.08755 2.92410 2.09024 2.08985 2.70390 2.70473 2.07739 2.07888 2.08530 2.08802 2.08980 2.66316 2.06666 2.66265 2.06764 2.67075 2.07198 2.67101 2.07181 2.06830 2.04237 2.11683 2.12214 1.93046 1.90892 1.94065 1.90374 1.91735 1.86113 1.98282 1.88189 1.91067 1.90717 1.92539 1.85074 2.11612 2.11789 2.04917 1.91340 1.84696 1.84451 1.96267 1.95912 1.92990 1.93899 1.93286 1.92910 1.88181 1.89238 1.88700 2.11043 2.10324 2.06945 2.11067 2.10583 2.06667 2.11530 2.07413 2.09373 2.11503 2.07409 2.09404 2.06573 2.10887 2.10859 -1.69036 0.40674 2.45755 1.51541 -2.67067 -0.61986 -1.62268 0.49367 2.49961 1.45452 -2.71231 -0.70637 3.04508 -0.10067 -0.02938 3.10805 -3.12614 -1.07664 1.11278 1.05685 3.10635 -0.98742 -0.97729 1.07221 -3.02156 -1.03960 1.05118 -3.14119 3.14143 -1.05097 1.03984 1.11327 -3.07913 -0.98832 3.13310 -0.01976 -0.00449 3.12583 -3.14028 -0.00570 -0.00269 3.13189 0.00733 3.14125 -3.12320 0.01071 0.00727 -3.14157 -3.12747 0.00688 -0.00278 3.13860 -3.13661 0.00477 -0.00448 3.13733 -3.13874 0.00307 0.00008 -0.00004 -0.00021 0.00037 -0.00015 0.00012 0.00009 -0.00001 0.00010 0.00004 -0.00009 -0.00011 0.00006 0.00007 0.00006 0.00006 0.00006 0.00021 0.00001 0.00021 0.00002 0.00008 0.00001 0.00008 0.00001 0.00006 0.00004 -0.00007 0.00003 -0.00010 0.00003 0.00001 0.00005 0.00009 -0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00009 0.00009 0.00008 -0.00004 -0.00002 0.00003 0.00000 -0.00005 0.00000 0.00001 0.00009 0.00000 -0.00006 -0.00005 -0.00001 0.00009 -0.00008 -0.00001 0.00007 -0.00006 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00006 0.00002 0.00004 -0.00002 0.00003 0.00005 -0.00001 -0.00002 0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00010 -0.00033 0.00012 -0.00062 0.00028 -0.00028 -0.00019 0.00017 -0.00032 -0.00051 -0.00050 0.00000 -0.00011 -0.00002 -0.00013 -0.00001 0.00021 0.00001 0.00021 0.00000 0.00001 -0.00013 0.00001 -0.00012 0.00002 0.00035 -0.00024 -0.00020 -0.00004 0.00012 0.00000 0.00036 0.00037 -0.00083 -0.00012 0.00046 0.00021 0.00007 0.00004 -0.00070 -0.00029 -0.00025 0.00054 0.00023 0.00000 0.00003 0.00029 -0.00024 -0.00031 0.00026 -0.00012 0.00048 -0.00002 -0.00038 -0.00025 -0.00018 0.00064 -0.00045 -0.00017 0.00060 -0.00042 -0.00021 0.00030 -0.00009 -0.00022 0.00031 -0.00009 0.00025 -0.00013 -0.00012 -0.00077 -0.00026 -0.00121 0.00075 0.00125 0.00031 0.00117 0.00151 0.00104 -0.00036 -0.00001 -0.00049 -0.00016 -0.00003 0.00141 0.00154 -0.00001 0.00032 -0.00004 -0.00038 -0.00005 -0.00041 0.00021 0.00054 0.00018 0.00035 0.00042 0.00034 -0.00021 -0.00015 -0.00022 0.00058 0.00064 0.00056 0.00019 0.00003 0.00007 -0.00009 -0.00003 -0.00040 0.00010 -0.00028 -0.00015 -0.00012 0.00000 0.00003 -0.00019 -0.00010 0.00017 0.00027 0.00006 0.00008 0.00003 0.00004 0.00011 0.00009 0.00001 0.00000 0.00048 -0.00002 -0.00047 0.00091 -0.00028 0.00014 0.00052 0.00001 0.00015 0.00037 0.00004 -0.00002 0.00014 0.00029 0.00019 0.00029 0.00017 0.00032 0.00000 0.00031 0.00004 0.00015 0.00010 0.00014 0.00009 0.00016 -0.00014 -0.00029 0.00023 -0.00048 -0.00003 0.00005 0.00010 0.00069 -0.00032 0.00025 -0.00052 -0.00003 0.00006 0.00038 -0.00019 0.00026 -0.00025 -0.00001 0.00022 -0.00040 -0.00009 0.00007 0.00037 -0.00024 -0.00025 0.00023 0.00025 0.00007 -0.00018 -0.00013 0.00004 0.00021 -0.00025 0.00005 0.00012 -0.00017 -0.00004 0.00009 -0.00006 -0.00003 0.00008 -0.00006 -0.00002 0.00001 0.00001 -0.00188 -0.00207 -0.00246 0.00147 0.00128 0.00089 0.00197 0.00184 0.00132 -0.00141 -0.00154 -0.00206 -0.00158 -0.00221 0.00194 0.00130 0.00043 0.00013 0.00016 0.00070 0.00040 0.00043 0.00064 0.00034 0.00038 -0.00033 -0.00025 -0.00011 0.00012 0.00020 0.00034 0.00010 0.00018 0.00032 -0.00065 -0.00033 -0.00004 0.00028 0.00035 0.00030 -0.00026 -0.00031 0.00033 0.00014 0.00001 -0.00018 0.00027 0.00015 0.00033 0.00020 -0.00032 -0.00022 -0.00013 -0.00003 0.00002 -0.00008 0.00014 0.00005 0.00055 -0.00013 -0.00080 0.00103 -0.00090 0.00042 0.00024 -0.00018 0.00033 0.00005 -0.00047 -0.00052 0.00014 0.00018 0.00017 0.00017 0.00016 0.00052 0.00001 0.00052 0.00004 0.00015 -0.00003 0.00015 -0.00004 0.00018 0.00021 -0.00053 0.00003 -0.00051 0.00009 0.00005 0.00046 0.00106 -0.00116 0.00013 -0.00006 0.00018 0.00013 0.00042 -0.00089 -0.00003 -0.00050 0.00052 0.00046 -0.00039 -0.00006 0.00036 0.00013 -0.00054 0.00001 0.00011 0.00073 0.00005 -0.00056 -0.00038 -0.00014 0.00085 -0.00071 -0.00012 0.00071 -0.00059 -0.00024 0.00039 -0.00015 -0.00025 0.00040 -0.00015 0.00023 -0.00012 -0.00011 -0.00265 -0.00234 -0.00367 0.00222 0.00253 0.00119 0.00314 0.00335 0.00236 -0.00176 -0.00155 -0.00255 -0.00173 -0.00224 0.00335 0.00284 0.00042 0.00045 0.00012 0.00032 0.00035 0.00002 0.00085 0.00088 0.00055 0.00002 0.00016 0.00023 -0.00009 0.00005 0.00012 0.00068 0.00082 0.00089 -0.00046 -0.00030 0.00004 0.00019 0.00033 -0.00010 -0.00016 -0.00060 0.00017 0.00002 0.00001 -0.00014 0.00008 0.00005 0.00050 0.00047 -0.00025 -0.00014 -0.00010 0.00001 0.00013 0.00001 0.00016 0.00004 3.58376 2.77733 2.79186 2.66689 2.91122 2.08772 2.08779 2.92393 2.09057 2.08990 2.70343 2.70421 2.07753 2.07906 2.08547 2.08818 2.08996 2.66368 2.06667 2.66317 2.06769 2.67090 2.07195 2.67116 2.07178 2.06848 2.04258 2.11630 2.12218 1.92995 1.90901 1.94070 1.90420 1.91840 1.85998 1.98295 1.88183 1.91085 1.90730 1.92581 1.84985 2.11609 2.11739 2.04969 1.91386 1.84657 1.84444 1.96304 1.95925 1.92936 1.93901 1.93297 1.92983 1.88186 1.89182 1.88661 2.11029 2.10409 2.06875 2.11055 2.10654 2.06607 2.11506 2.07451 2.09359 2.11478 2.07448 2.09390 2.06596 2.10875 2.10848 -1.69301 0.40440 2.45387 1.51763 -2.66814 -0.61867 -1.61954 0.49703 2.50197 1.45276 -2.71386 -0.70892 3.04335 -0.10291 -0.02603 3.11090 -3.12572 -1.07619 1.11289 1.05717 3.10670 -0.98740 -0.97644 1.07309 -3.02101 -1.03958 1.05134 -3.14096 3.14134 -1.05092 1.03996 1.11394 -3.07831 -0.98743 3.13265 -0.02007 -0.00445 3.12602 -3.13995 -0.00580 -0.00285 3.13129 0.00751 3.14126 -3.12319 0.01057 0.00735 -3.14152 -3.12696 0.00735 -0.00303 3.13846 -3.13671 0.00478 -0.00435 3.13735 -3.13858 0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000374 0.000064 0.005946 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.522733e-06 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 6 3 4 5 6 13 14 7 15 16 8 9 17 18 19 20 21 10 22 11 23 12 24 12 25 26 1.8962 1.4698 1.4778 1.4107 1.541 1.1046 1.1047 1.5474 1.1061 1.1059 1.4308 1.4313 1.0993 1.1001 1.1035 1.1049 1.1059 1.4093 1.0936 1.409 1.0941 1.4133 1.0964 1.4134 1.0964 1.0945 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 3 3 4 2 2 2 6 6 13 2 2 2 7 7 15 2 2 8 1 1 1 3 3 17 4 4 4 19 19 20 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 8 9 9 3 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 12 24 24 12 25 25 11 26 26 117.0193 121.2852 121.5899 110.6075 109.373 111.191 109.0763 109.8559 106.6351 113.607 107.8242 109.4735 109.273 110.3165 106.0397 121.2445 121.3463 117.4088 109.6298 105.8231 105.6824 112.4529 112.2491 110.5752 111.0962 110.7445 110.5292 107.8199 108.4255 108.1169 120.9189 120.507 118.571 120.9327 120.6549 118.4112 121.1978 118.8387 119.9621 121.1824 118.8365 119.9798 118.3574 120.8293 120.8132 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 9 9 2 2 8 8 5 5 22 22 5 5 23 23 8 8 24 24 9 9 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 13 14 6 13 14 7 15 16 7 15 16 8 9 8 9 1 17 18 1 17 18 1 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 12 24 12 24 12 25 12 25 11 26 11 26 10 26 10 -96.8506 23.3046 140.8072 86.8267 -153.0181 -35.5155 -92.9728 28.2854 143.2171 83.3378 -155.4039 -40.4722 174.4705 -5.7677 -1.6834 178.0783 -179.1145 -61.6867 63.7575 60.5528 177.9806 -56.5752 -55.9947 61.4331 -173.1227 -59.565 60.2282 -179.9771 179.9907 -60.2161 59.5786 63.7856 -176.4212 -56.6265 179.5136 -1.1323 -0.2573 179.0969 -179.9247 -0.3266 -0.1542 179.444 0.42 179.9802 -178.9464 0.6138 0.4164 -179.9989 -179.1905 0.3942 -0.1591 179.8285 -179.7143 0.2733 -0.2566 179.7558 -179.8366 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 169.56669999999997 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.038481 0.000000 2.732024 1.449378 0.000000 4.875606 1.449185 2.499700 0.000000 4.868705 1.410711 2.482067 2.481987 0.000000 1.781284 2.448289 1.520535 3.311583 3.289269 0.000000 5.799848 2.431856 3.288897 1.516608 3.265880 4.458640 0.000000 6.179784 2.429681 3.757252 2.842088 1.394851 4.509537 3.436519 0.000000 4.731975 2.429805 2.842224 3.757254 1.394907 3.454601 4.480991 2.415966 0.000000 7.166674 3.705375 4.897943 4.236835 2.415907 5.564771 4.729256 1.394848 2.789592 0.000000 5.963410 3.705434 4.236868 4.897937 2.415960 4.750170 5.534954 2.789719 1.394756 2.415890 0.000000 7.074434 4.200408 5.089928 5.089876 2.789697 5.663971 5.637330 2.415942 2.415885 1.394764 1.394883 0.000000 2.904523 2.078456 1.099363 2.571830 3.334774 2.129297 3.027532 4.474154 3.847987 5.709684 5.233491 6.023859 0.000000 2.903141 2.135639 1.095527 3.362535 2.705105 2.189144 3.875231 4.060217 2.595092 5.006891 3.913894 4.948389 1.719858 0.000000 4.459380 2.083079 2.579590 1.098347 3.341741 3.059788 2.122109 3.853060 4.483259 5.239901 5.719195 6.032230 2.371198 3.599463 0.000000 5.603023 2.142717 3.373073 1.094609 2.715679 3.919490 2.180365 2.601885 4.073348 3.921945 5.020273 4.959608 3.599050 4.242368 1.723847 0.000000 2.350507 2.735023 2.175722 3.776115 3.111942 1.094109 5.035595 4.281728 3.012504 5.135423 4.136850 5.075653 3.058647 2.603126 3.729217 4.172898 0.000000 2.354041 2.723539 2.171233 3.114851 3.728466 1.094815 4.388940 4.740664 4.195367 5.894506 5.465433 6.200246 2.468373 3.093855 2.579706 3.576160 1.767724 0.000000 6.451969 2.736177 3.777430 2.174529 3.097589 5.052830 1.094528 2.988296 4.266461 4.107521 5.113237 5.047792 3.722433 4.154534 3.054281 2.580445 5.469933 5.129118 0.000000 5.435020 2.689269 3.071095 2.170328 3.676663 4.369279 1.095245 4.152838 4.675761 5.414615 5.825404 6.137082 2.534513 3.499496 2.477664 3.090517 5.093602 4.426191 1.767297 0.000000 6.547434 3.380362 4.212727 2.154951 4.226523 5.233449 1.094609 4.198032 5.506925 5.463096 6.522894 6.504471 3.823610 4.889402 2.444598 2.490774 5.856923 4.973196 1.769706 1.770160 0.000000 6.653959 2.722367 4.165783 2.540261 2.191543 4.931056 3.000291 1.083867 3.422104 2.110589 3.871748 3.370775 4.687776 4.651403 3.551964 2.019259 4.854440 4.948833 2.568149 3.920201 3.529876 0.000000 3.955675 2.722031 2.539898 4.165371 2.191368 3.006492 4.902356 3.422019 1.084027 3.871785 2.110941 3.371097 3.549978 2.020207 4.696619 4.664361 2.588957 3.942103 4.845505 4.883561 5.957560 4.360977 0.000000 8.177251 4.581757 5.865214 4.864379 3.400616 6.527152 5.240686 2.154791 3.875753 1.086166 3.399757 2.153385 6.613816 6.034598 5.877522 4.374224 6.110334 6.756742 4.533905 6.035331 5.819725 2.417436 4.957787 0.000000 6.224929 4.581810 4.864386 5.865198 3.400659 5.257233 6.495663 3.875876 2.154716 3.399774 1.086164 2.153550 5.872302 4.369019 6.624005 6.048810 4.564968 6.078902 6.089218 6.683445 7.515362 4.957748 2.417895 4.296004 0.000000 8.032056 5.286547 6.148604 6.148540 3.875836 6.675934 6.649024 3.400200 3.400163 2.154055 2.154184 1.086139 7.091889 5.948196 7.100473 5.959252 6.019279 7.225484 5.989548 7.160627 7.485657 4.257397 4.257827 2.479836 2.480083 0.000000 1.1501515 0.4682082 0.3514784 -9.93417 -9.89441 -9.89429 -9.88957 -9.88951 -9.88633 -9.88363 -9.17094 -6.99625 -6.98290 -6.98264 -0.87909 -0.79671 -0.77180 -0.70816 -0.68758 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5.91819 8.69544 22.29885 22.49267 22.52513 22.57329 22.57513 22.61274 22.64810 22.66395 22.70968 22.81197 31.56725 217.58013 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 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 -100.69035 -14.01611 -9.94615 -9.94039 -9.93909 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31.1558 -1.6332 4.5060 -675.1084 -494.0986 -243.5846 20.9878 0.9169 40.3696 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 0 169.56669999999997 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.154565 0.000000 2.816632 1.469768 0.000000 5.020604 1.477811 2.513487 0.000000 4.972069 1.410714 2.510733 2.521546 0.000000 1.896153 2.475751 1.541027 3.386449 3.297736 0.000000 6.025192 2.531750 3.400517 1.547370 3.332346 4.617846 0.000000 6.351286 2.476162 3.825801 2.927451 1.430840 4.592833 3.462270 0.000000 4.812092 2.477786 2.921386 3.838759 1.431283 3.441140 4.623074 2.445680 0.000000 7.332133 3.763733 4.980437 4.336526 2.470949 5.641362 4.773022 1.409282 2.814515 0.000000 6.059917 3.764753 4.329556 4.992569 2.471272 4.760483 5.663331 2.814904 1.409014 2.427516 0.000000 7.229033 4.287343 5.205262 5.215026 2.876638 5.732677 5.747570 2.459047 2.458746 1.413300 1.413437 0.000000 2.982090 2.111230 1.104552 2.566488 3.372933 2.169657 3.150709 4.543868 3.949671 5.796582 5.346019 6.151244 0.000000 2.951711 2.134094 1.104683 3.368943 2.694726 2.179797 3.982154 4.072965 2.644265 5.032348 3.972999 5.014275 1.771716 0.000000 4.589698 2.099548 2.562355 1.106107 3.374004 3.131511 2.178920 3.952508 4.547931 5.352000 5.802991 6.158370 2.317345 3.586723 0.000000 5.733967 2.120522 3.362946 1.105902 2.703617 3.955093 2.192186 2.658882 4.086067 3.992774 5.050680 5.035067 3.585906 4.219106 1.767050 0.000000 2.437334 2.782152 2.208449 3.897024 3.132628 1.099307 5.206075 4.391434 2.950636 5.227935 4.106279 5.132384 3.103682 2.561155 3.855232 4.259956 0.000000 2.435834 2.795628 2.206524 3.251159 3.779425 1.100095 4.605801 4.885058 4.206833 6.025954 5.497633 6.306090 2.516181 3.107840 2.722034 3.676104 1.807953 0.000000 6.652063 2.813241 3.878340 2.200280 3.139938 5.176521 1.103492 2.951501 4.389110 4.095369 5.216786 5.117796 3.847533 4.250772 3.103948 2.571823 5.595141 5.308658 0.000000 5.693108 2.813445 3.222068 2.196908 3.759093 4.575702 1.104930 4.180440 4.852553 5.458263 5.981838 6.259466 2.711719 3.651628 2.528574 3.110848 5.295281 4.683247 1.784610 0.000000 6.790569 3.478037 4.326451 2.194880 4.294085 5.402761 1.105876 4.230945 5.644670 5.509482 6.647490 6.612307 3.951101 5.006067 2.521692 2.518922 6.040999 5.202832 1.792227 1.789905 0.000000 6.816683 2.730601 4.192347 2.582792 2.198196 5.009946 2.929738 1.093632 3.448454 2.157844 3.908041 3.435803 4.705172 4.626893 3.625867 2.080684 4.980677 5.103416 2.416432 3.846827 3.477675 0.000000 3.962235 2.735751 2.584972 4.209057 2.200607 2.916254 5.045316 3.449844 1.094150 3.908146 2.156276 3.434940 3.627471 2.071994 4.711593 4.639947 2.411097 3.865417 4.981734 5.077003 6.095072 4.375141 0.000000 8.360560 4.636987 5.945602 4.955731 3.454565 6.620314 5.241790 2.163077 3.910874 1.096444 3.426531 2.178861 6.692311 6.057626 5.990996 4.452312 6.232057 6.910816 4.468499 6.030215 5.820872 2.461194 5.004581 0.000000 6.277626 4.638236 4.950942 5.958354 3.454794 5.236385 6.641639 3.911174 2.162741 3.426547 1.096356 2.179102 5.984436 4.432013 6.699192 6.076202 4.481683 6.069526 6.218430 6.863174 7.657752 5.004379 2.458401 4.341513 0.000000 8.190310 5.381839 6.273095 6.282628 3.971135 6.750886 6.762144 3.451832 3.451445 2.186507 2.186459 1.094497 7.228603 6.024424 7.236704 6.046670 6.080627 7.335280 6.062571 7.284290 7.595425 4.336385 4.334942 2.521829 2.521947 0.000000 1.0978345 0.4517066 0.3352055 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 26858 LenC2= 5092 LenP2D= 17228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.10D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -903.333518113919 -903.411071243968 -0.077553130049 -903.551098326353 -0.140027082385 -903.546553772927 0.004544553426 -903.557076222292 -0.010522449365 -903.558519792171 -0.001443569879 -903.558533402818 -0.000013610647 -903.558629559647 -0.000096156829 -903.558629642983 -0.000000083336 -903.558629783184 -0.000000140201 -903.558629840543 -0.000000057359 -903.558629856809 -0.000000016267 -903.558629857383 -0.000000000574 -903.558629857418 -0.000000000035 -903.558629857410 0.000000000008 -903.558629857 15 9.006994468843e+02 -3.660901603580e+03 1.087807108619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017667. IVT= 94418 IEndB= 94418 NGot= 2818572288 MDV= 2743489490 LenX= 2743489490 LenY= 2743464713 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.72729009e-02 -8.46579743e-01 -1.88426049e-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 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032486622 0.022012759 0.013633608 0.014664045 0.014442550 -0.006110374 -0.010469148 -0.014469398 0.004508991 -0.016869720 -0.003469416 0.002440289 -0.034926798 -0.014006795 0.000114334 0.024847926 -0.008332693 -0.016978149 0.004460805 -0.013941396 0.002903365 0.020436158 -0.012703433 -0.006353421 0.005693112 0.023417813 0.006198134 0.003336926 -0.002107466 -0.001630792 0.000661914 0.004013398 0.001692004 0.018511628 0.007562136 -0.000026937 -0.004846494 -0.004721479 0.001443827 0.005145964 0.006202069 0.000719960 -0.007109315 0.002247355 -0.002484048 0.007804565 0.002436816 -0.002676060 0.004619343 0.002539449 -0.000808287 -0.000956232 -0.004405120 -0.002229301 0.005919380 0.000658682 0.002139999 -0.004232292 0.002173853 0.003864490 -0.001442506 -0.008683501 -0.000503261 -0.005831854 -0.005318089 -0.000896580 -0.007871478 -0.000106794 0.001092285 0.004541945 -0.004123672 -0.002189580 0.000279935 0.006107513 0.002159725 0.006118813 0.002574858 -0.000024222 0.034926798 0.010020269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -903.571797842302 -903.571919943885 -0.000122101584 -903.571919013656 0.000000930230 -903.571920580635 -0.000001566979 -903.571981243581 -0.000060662946 -903.571981374532 -0.000000130952 -903.571981361518 0.000000013014 -903.571981478104 -0.000000116586 -903.571981485460 -0.000000007356 -903.571981485713 -0.000000000253 -903.571981485722 -0.000000000008 -903.571981485737 -0.000000000015 -903.571981486 12 8.998897998291e+02 -3.631256597299e+03 1.073479450886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017667. IVT= 94418 IEndB= 94418 NGot= 2818572288 MDV= 2743489490 LenX= 2743489490 LenY= 2743464713 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= 12246 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 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 -100.686591 -14.025642 -9.957051 -9.948212 -9.947639 -9.942909 -9.900743 -9.900653 -9.897233 -9.896970 -9.895198 -9.891024 -9.165201 -6.990775 -6.977481 -6.977239 -0.873718 -0.771695 -0.760557 -0.702705 -0.684842 -0.667327 -0.636250 -0.583927 -0.571819 -0.539404 -0.514392 -0.482963 -0.448025 -0.431912 -0.425121 -0.409577 -0.397402 -0.382393 -0.378467 -0.366167 -0.362143 -0.352386 -0.340593 -0.332574 -0.325000 -0.313942 -0.309230 -0.292035 -0.259967 -0.252678 -0.249520 -0.219940 -0.167027 -0.033811 -0.029281 -0.013746 0.070807 0.072304 0.089133 0.094792 0.106795 0.113798 0.117682 0.122140 0.123247 0.141266 0.145363 0.148850 0.156521 0.162919 0.174637 0.186380 0.191272 0.193130 0.208114 0.221948 0.231507 0.240018 0.244782 0.259253 0.263416 0.273367 0.291973 0.297537 0.300051 0.318048 0.324569 0.336586 0.353283 0.363720 0.371762 0.380460 0.382390 0.392372 0.397232 0.411635 0.420807 0.425195 0.439025 0.444916 0.451525 0.453677 0.474127 0.500793 0.506868 0.541098 0.546495 0.609076 0.626022 0.634431 0.640474 0.666822 0.678724 0.695009 0.714356 0.726608 0.755521 0.827559 0.869937 0.875819 0.907732 0.921209 0.946342 0.953112 0.957215 0.993821 1.007142 1.021317 1.030093 1.072845 1.081983 1.085226 1.103465 1.111736 1.145493 1.147186 1.168871 1.218466 1.236792 1.313249 1.335078 1.445836 1.500079 1.549668 5.906446 5.907985 5.925527 8.665332 22.297142 22.484969 22.515725 22.563826 22.568806 22.593673 22.630601 22.643685 22.693601 22.783247 31.554503 217.539542 137.017162 22.047129 15.957693 15.958170 15.957679 15.959205 15.955915 15.955902 15.954810 15.954969 15.957103 15.956132 21.398408 20.480059 20.497358 20.497676 1.788298 2.107166 1.765278 1.601141 1.806336 1.627783 1.790016 1.513965 1.569880 1.440418 1.434376 1.064601 1.281532 1.120276 1.228344 1.166200 1.199948 1.388311 1.261490 1.241168 1.374250 1.587277 1.211632 1.253728 1.062622 1.137649 1.370631 1.407286 1.924430 2.272843 1.728832 1.132739 1.579083 1.685908 1.984458 1.728744 1.158445 1.063651 1.477964 1.072121 1.301997 1.547204 1.261854 1.398485 1.534618 1.151876 1.120484 1.190532 0.948186 1.182749 1.328782 1.287861 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6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22404 0.97392 1.01242 1.08023 0.92933 1.79054 1.79703 1.79986 0.22876 0.22826 0.22805 0.76267 0.84501 0.88092 0.74262 0.87364 0.93053 1.15909 0.83119 0.80528 0.72865 0.93837 0.96421 1.18941 0.05905 0.11204 0.38329 1.17432 0.81425 0.73423 0.63049 0.84296 0.90053 0.89615 0.12246 0.14064 0.13415 1.17433 0.81428 0.73362 0.63811 0.94817 0.77826 0.90400 0.20258 0.05785 0.14391 1.17442 0.81413 0.76788 0.30132 0.84156 0.91773 0.80476 -0.10352 -0.13831 0.16471 1.17451 0.81405 0.73851 0.76806 0.79260 0.87349 0.90512 0.16631 0.19514 0.15464 1.17425 0.81437 0.72628 0.68030 0.92851 0.88882 0.88924 0.23578 0.16256 0.16091 1.17431 0.81414 0.74635 0.52498 0.90209 0.91710 0.81652 0.03367 0.16911 0.26907 1.17431 0.81414 0.74619 0.52553 0.92959 0.88902 0.81775 0.09875 0.09830 0.26904 1.17443 0.81411 0.75497 0.53267 0.92369 0.91073 0.76605 0.09261 0.03505 0.23289 1.17443 0.81411 0.75501 0.53411 0.91178 0.92291 0.76574 -0.01969 0.14824 0.23196 1.17437 0.81421 0.75019 0.52494 0.92554 0.89643 0.79594 0.13018 0.02427 0.23304 0.51391 0.24075 0.51258 0.24041 0.51677 0.26362 0.51574 0.25958 0.51113 0.19734 0.51115 0.22435 0.51029 0.24798 0.51006 0.27075 0.50889 0.27570 0.51869 0.25480 0.51856 0.25331 0.51689 0.26378 0.51675 0.26250 0.51605 0.25708 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 Cl N C C C C C C C C C C H H H H H H H H H H H H H H -0.071659 -0.170577 -0.390182 -0.395117 0.455321 -0.582429 -0.661039 -0.367354 -0.362621 -0.237199 -0.238600 -0.269119 0.245337 0.247009 0.219609 0.224682 0.291535 0.264491 0.241731 0.219184 0.215408 0.226506 0.228129 0.219331 0.220747 0.226877 0.00000 1.30405094e-01 -9.76864284e-01 -2.11908617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3315 -2.4829 -0.5386 2.5622 -86.3720 -76.2767 -82.1286 7.7562 0.2368 2.4931 -4.7796 5.3158 -0.5362 7.7562 0.2368 2.4931 156.6309 -39.5204 -3.4861 47.8151 -39.0370 -6.6301 20.0366 -11.6201 -0.7450 3.9062 -2891.7573 -1307.8124 -206.7218 279.6092 -9.3486 204.7871 26.3802 11.6353 2.0383 -714.3779 -511.7129 -259.6177 17.3546 4.7176 47.5918 0 -903.5719815 2.995E-9 1.492E-4 -3.5534941,3.9521339,-0.3986398,5.7665812,0.1760412,1.8535806 C01 [X(C10H14Cl1N1)] 0.1304051 -0.9768643 -0.2119086 @ -0.000057303 0.000059274 -0.000004901 -0.000480131 -0.000263868 -0.000293461 0.000070017 0.000151358 -0.000279657 0.000187154 0.000193619 0.000323267 0.000582486 0.000218807 0.000084437 0.000095782 -0.000166271 0.000234056 -0.000050657 0.000096987 -0.000122934 -0.000409719 -0.000014051 0.000045794 -0.000312947 -0.000287522 -0.000028431 0.000197985 -0.000056048 -0.000051081 0.000093148 0.000185113 0.000042811 -0.000008046 -0.000001276 0.000008288 -0.000067319 -0.000056973 0.000112213 -0.000010506 -0.000032835 0.000136175 -0.000071547 -0.000002882 -0.000090178 -0.000024465 -0.000001339 -0.000068988 0.000021883 0.000028119 -0.000065499 0.000009060 -0.000024003 -0.000084306 0.000061776 -0.000026489 0.000008665 -0.000047439 -0.000014294 0.000042567 0.000016905 -0.000082449 0.000038419 0.000077932 -0.000018280 -0.000012318 0.000019006 0.000066292 0.000001381 0.000025285 0.000019454 0.000008689 0.000025348 0.000003649 0.000005015 0.000056309 0.000025909 0.000009977 169.56669999999997 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000007093 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.56669999999997 0 1 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31401.inp" -scrdir="/scratch/" chk=000007093-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007093 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 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000596 0.000146 0.026775 0.009054 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.644370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.3153395738 156 356 156 49 49 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 26 26 26 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 0 169.56669999999997 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.154565 0.000000 2.816633 1.469768 0.000000 5.020604 1.477811 2.513487 0.000000 4.972069 1.410713 2.510733 2.521546 0.000000 1.896154 2.475751 1.541027 3.386448 3.297736 0.000000 6.025192 2.531751 3.400516 1.547369 3.332346 4.617846 0.000000 6.351287 2.476162 3.825801 2.927452 1.430840 4.592833 3.462271 0.000000 4.812092 2.477786 2.921386 3.838759 1.431283 3.441140 4.623075 2.445681 0.000000 7.332133 3.763732 4.980437 4.336526 2.470950 5.641362 4.773023 1.409282 2.814516 0.000000 6.059917 3.764753 4.329556 4.992570 2.471272 4.760483 5.663331 2.814904 1.409015 2.427516 0.000000 7.229033 4.287343 5.205262 5.215026 2.876638 5.732677 5.747570 2.459047 2.458747 1.413300 1.413437 0.000000 2.982091 2.111230 1.104552 2.566487 3.372933 2.169657 3.150709 4.543868 3.949671 5.796582 5.346019 6.151244 0.000000 2.951711 2.134094 1.104684 3.368943 2.694726 2.179797 3.982154 4.072965 2.644265 5.032348 3.973000 5.014276 1.771717 0.000000 4.589699 2.099549 2.562355 1.106107 3.374004 3.131511 2.178919 3.952508 4.547931 5.352000 5.802991 6.158370 2.317345 3.586723 0.000000 5.733967 2.120522 3.362946 1.105903 2.703617 3.955093 2.192186 2.658883 4.086067 3.992774 5.050680 5.035067 3.585906 4.219106 1.767050 0.000000 2.437334 2.782152 2.208448 3.897024 3.132628 1.099306 5.206075 4.391434 2.950636 5.227936 4.106280 5.132384 3.103682 2.561155 3.855232 4.259955 0.000000 2.435835 2.795628 2.206524 3.251159 3.779425 1.100095 4.605801 4.885058 4.206833 6.025953 5.497633 6.306090 2.516181 3.107840 2.722033 3.676103 1.807953 0.000000 6.652063 2.813241 3.878339 2.200279 3.139938 5.176520 1.103493 2.951501 4.389110 4.095368 5.216786 5.117796 3.847533 4.250772 3.103948 2.571823 5.595140 5.308657 0.000000 5.693108 2.813445 3.222067 2.196907 3.759093 4.575702 1.104931 4.180440 4.852553 5.458263 5.981838 6.259466 2.711718 3.651628 2.528574 3.110848 5.295281 4.683247 1.784610 0.000000 6.790570 3.478038 4.326451 2.194880 4.294085 5.402760 1.105876 4.230945 5.644670 5.509482 6.647491 6.612307 3.951101 5.006067 2.521692 2.518922 6.040998 5.202832 1.792227 1.789905 0.000000 6.816684 2.730601 4.192348 2.582793 2.198197 5.009947 2.929738 1.093632 3.448455 2.157844 3.908041 3.435803 4.705172 4.626894 3.625868 2.080685 4.980677 5.103416 2.416432 3.846827 3.477675 0.000000 3.962234 2.735750 2.584972 4.209057 2.200607 2.916253 5.045316 3.449844 1.094149 3.908147 2.156277 3.434941 3.627471 2.071994 4.711592 4.639946 2.411096 3.865416 4.981734 5.077003 6.095071 4.375141 0.000000 8.360561 4.636987 5.945602 4.955731 3.454565 6.620313 5.241791 2.163077 3.910875 1.096443 3.426531 2.178861 6.692310 6.057626 5.990996 4.452312 6.232057 6.910816 4.468499 6.030215 5.820872 2.461194 5.004581 0.000000 6.277627 4.638236 4.950943 5.958354 3.454794 5.236385 6.641639 3.911174 2.162741 3.426547 1.096356 2.179102 5.984436 4.432013 6.699192 6.076202 4.481684 6.069526 6.218429 6.863174 7.657752 5.004380 2.458402 4.341513 0.000000 8.190309 5.381838 6.273095 6.282628 3.971135 6.750886 6.762144 3.451831 3.451445 2.186507 2.186459 1.094497 7.228602 6.024423 7.236704 6.046670 6.080627 7.335279 6.062571 7.284290 7.595425 4.336385 4.334942 2.521829 2.521947 0.000000 C10H14ClN 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 0 169.56669999999997 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26ClNCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s4;s5;s5;s8;s9;s10s11;s3;s3;s4;s4;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0978345 0.4517066 0.3352055 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= 5460 NPrTT= 26858 LenC2= 5092 LenP2D= 17228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.10D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -903.363577843237 -903.428645510950 -0.065067667713 -903.555987689812 -0.127342178862 -903.551307998558 0.004679691254 -903.569781198937 -0.018473200378 -903.571798939074 -0.002017740137 -903.571830389833 -0.000031450759 -903.571832863196 -0.000002473364 -903.571940811776 -0.000107948580 -903.571941152718 -0.000000340942 -903.571941162081 -0.000000009363 -903.571941247057 -0.000000084977 -903.571941250608 -0.000000003550 -903.571941250953 -0.000000000346 -903.571941251003 -0.000000000049 -903.571941251000 0.000000000003 -903.571941251 16 8.998902171988e+02 -3.631257547667e+03 1.073480049643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930947. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 3.13D+02 1.02D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 5.78D+01 1.74D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 2.66D-01 7.19D-02. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 5.49D-05 7.12D-04. 43 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 1.27D-08 1.75D-05. 3 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 1.11D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 3.81D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 360 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.183 -8.909 133.607 9.404 9.583 74.123 299.127 -15.960 240.031 27.607 31.710 120.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT992.600S 2017-04-14T09:25:40.000+02:00 -100.68659 -14.02562 -9.95705 -9.94820 -9.94761 -9.94290 -9.90072 -9.90064 -9.89721 -9.89695 -9.89520 -9.89101 -9.16520 -6.99078 -6.97748 -6.97724 -0.87371 -0.77169 -0.76055 -0.70270 -0.68484 -0.66732 -0.63625 -0.58392 -0.57181 -0.53939 -0.51439 -0.48296 -0.44802 -0.43191 -0.42512 -0.40957 -0.39739 -0.38239 -0.37846 -0.36616 -0.36214 -0.35239 -0.34059 -0.33257 -0.32498 -0.31393 -0.30922 -0.29203 -0.25996 -0.25268 -0.24951 -0.21993 -0.16702 -0.03380 -0.02927 -0.01373 0.07082 0.07232 0.08913 0.09481 0.10681 0.11381 0.11770 0.12215 0.12326 0.14128 0.14537 0.14884 0.15653 0.16293 0.17464 0.18638 0.19129 0.19314 0.20813 0.22197 0.23156 0.24004 0.24480 0.25930 0.26345 0.27338 0.29200 0.29771 0.30009 0.31807 0.32457 0.33660 0.35328 0.36374 0.37178 0.38048 0.38238 0.39243 0.39726 0.41163 0.42094 0.42531 0.43903 0.44492 0.45156 0.45368 0.47412 0.50080 0.50693 0.54111 0.54655 0.60906 0.62602 0.63439 0.64048 0.66677 0.67870 0.69500 0.71438 0.72661 0.75552 0.82757 0.86994 0.87583 0.90775 0.92122 0.94636 0.95311 0.95723 0.99389 1.00718 1.02129 1.03012 1.07287 1.08201 1.08523 1.10349 1.11174 1.14553 1.14720 1.16888 1.21849 1.23681 1.31331 1.33510 1.44584 1.50009 1.54970 5.90642 5.90792 5.92553 8.66534 22.29716 22.48498 22.51573 22.56385 22.56882 22.59368 22.63061 22.64370 22.69362 22.78327 31.55452 217.53954 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 Cl N C C C C C C C C C C H H H H H H H H H H H H H H -0.071636 -0.170713 -0.390393 -0.395025 0.455571 -0.582279 -0.661086 -0.367299 -0.362634 -0.237223 -0.238645 -0.269133 0.245365 0.247052 0.219590 0.224663 0.291496 0.264482 0.241721 0.219177 0.215410 0.226474 0.228083 0.219341 0.220755 0.226885 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl N C C C C C C C C C C -0.071636 -0.170713 0.102024 0.049228 0.455571 -0.026301 0.015223 -0.140825 -0.134551 -0.017882 -0.017890 -0.042248 0.00000 3.46319108e-01 9.21521496e-01 2.16478035e-01 1.71183426e+02 -8.90921137e+00 1.33607013e+02 9.40357404e+00 9.58273618e+00 7.41233529e+01 -12.8845 -5.7226 -0.0028 -0.0025 -0.0023 7.3948 37.8934 52.9839 67.3056 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 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 37.3293 52.8724 67.2910 95.6864 131.7196 185.2517 208.9578 227.9868 256.2234 288.4476 384.1789 390.1103 419.3108 501.7559 526.7040 539.1676 614.4163 667.6556 691.4892 728.7850 753.1112 784.0677 789.9686 808.3805 866.0909 893.9800 954.1724 974.5348 974.9712 991.9825 1014.5286 1033.0692 1039.9838 1076.5164 1093.9755 1106.0243 1170.2418 1173.1130 1204.7839 1214.7714 1250.0101 1271.6146 1291.9963 1335.6148 1346.7381 1354.7973 1380.2873 1384.1314 1389.8215 1449.5768 1456.8558 1465.7338 1479.4683 1490.0522 1496.2427 1509.0233 1578.1339 1620.5845 2984.3686 2993.3888 3011.9161 3042.0376 3063.5651 3069.3920 3080.3124 3094.7727 3122.8386 3128.7357 3149.4907 3153.1081 3158.6525 3170.8492 4.7868 5.1858 3.7084 2.8613 2.4385 2.7287 1.4252 3.2418 4.2164 2.7484 3.5377 2.8273 2.9435 2.8018 3.0095 3.8857 6.3647 5.7421 1.7891 4.1728 1.9060 1.1210 1.1773 1.2538 1.4923 2.3191 1.3702 2.5111 1.7459 2.8074 1.5911 2.8966 2.5994 2.0037 1.7025 1.4847 1.7642 1.0668 1.1233 2.2486 1.1641 1.3940 1.2008 1.3262 1.3206 1.3611 5.4271 1.2653 1.7487 2.1987 1.1597 1.0518 1.0612 1.0899 1.8197 1.3145 5.9922 6.0716 1.0357 1.0606 1.0604 1.1024 1.0588 1.1016 1.0998 1.1007 1.0846 1.0886 1.1108 1.0927 1.0938 1.1001 0.0039 0.0085 0.0099 0.0154 0.0249 0.0552 0.0367 0.0993 0.1631 0.1347 0.3076 0.2535 0.3049 0.4156 0.4919 0.6655 1.4156 1.5081 0.5040 1.3058 0.6369 0.4060 0.4329 0.4828 0.6595 1.0920 0.7350 1.4051 0.9778 1.6277 0.9649 1.8214 1.6565 1.3681 1.2005 1.0701 1.4235 0.8650 0.9607 1.9550 1.0717 1.3281 1.1810 1.3939 1.4112 1.4719 6.0919 1.4283 1.9902 2.7221 1.4501 1.3313 1.3686 1.4257 2.4002 1.7637 8.7927 9.3949 5.4347 5.5991 5.6678 6.0105 5.8548 6.1148 6.1485 6.2114 6.2320 6.2786 6.4917 6.4006 6.4296 6.5170 0.4265 0.9681 0.3462 0.0067 1.2376 1.6052 4.2595 7.3308 1.5115 0.4241 9.7634 3.5279 0.1532 14.7126 0.9853 8.4050 0.4497 81.1249 39.9720 16.5534 83.8972 6.6122 10.7927 0.1299 5.1091 0.7040 0.0518 1.1053 0.9248 19.9539 1.5100 6.6524 10.9512 10.4501 0.2087 31.5692 25.6092 1.1776 8.3731 51.1189 19.8563 41.6103 6.8327 1.8784 24.9651 39.2714 6.2059 22.5345 39.4268 3.2101 11.1429 10.2942 2.0088 28.2204 102.1399 82.6255 10.8514 184.7006 26.9173 43.8135 19.9466 10.7290 16.1017 12.2268 43.7672 39.5081 9.4753 9.3664 17.1100 28.9616 42.4204 6.0063 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 0.14 -0.08 0.02 -0.09 0.08 0.05 -0.09 0.02 -0.02 -0.09 0.08 0.05 -0.05 0.04 -0.06 -0.02 0.00 -0.20 -0.05 0.03 0.07 0.03 -0.12 0.07 -0.08 0.16 0.10 0.07 -0.16 0.10 -0.04 0.11 0.11 0.04 -0.05 0.09 -0.09 -0.05 0.09 -0.13 0.06 0.00 -0.15 0.18 0.07 -0.05 0.00 -0.16 -0.07 0.02 -0.03 0.01 -0.02 -0.21 0.03 -0.06 -0.28 -0.11 0.10 -0.25 -0.05 0.02 0.06 0.06 -0.22 0.05 -0.14 0.30 0.11 0.13 -0.29 0.11 -0.07 0.21 0.14 0.07 -0.09 -0.12 0.13 0.12 -0.01 -0.08 -0.13 0.00 -0.12 -0.10 -0.08 -0.09 -0.06 0.02 -0.04 -0.07 0.03 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