Gaussian 09 GINC-KIMIK2035 CBGUSER 000020646 EM64L-G09RevD.01 25-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 145.5453 0 1 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(1,2)(3,4)(6,7)/rA:28ClNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4622.inp" -scrdir="/scratch/" chk=000020646.chk nprocshared=4 mem=7GB #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 000020646 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 14 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 3 4 5 6 11 12 7 13 14 8 15 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 1.7798 1.4581 1.464 1.464 1.5266 1.0978 1.0931 1.5266 1.0978 1.0934 1.5208 1.0932 1.0979 1.521 1.0967 1.0935 1.5208 1.0965 1.0935 1.0946 1.0905 1.0948 1.0948 1.0947 1.0948 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 3 3 4 2 2 2 6 6 11 2 2 2 7 7 13 2 2 2 8 8 15 3 3 3 9 9 17 4 4 4 10 10 19 1 1 1 5 5 21 6 6 6 23 23 24 7 7 7 26 26 27 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 5 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 110.6191 110.6158 110.2869 110.3042 111.5571 111.9085 110.2093 104.9274 107.7053 110.3103 111.4479 111.5873 110.0753 105.309 107.9103 109.9977 111.7009 111.4031 104.9049 110.5432 108.0909 111.3487 110.5232 112.4061 109.2847 105.3094 107.7638 111.361 110.6256 112.5085 109.3647 104.8113 107.9454 110.2861 107.7387 103.7268 111.8578 113.7204 109.0565 111.0713 111.0275 110.3045 108.3077 108.0578 107.9587 111.0831 111.0106 110.3201 108.2941 108.0577 107.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 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 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 11 12 6 11 12 7 13 14 7 13 14 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -59.9966 62.8377 -176.4099 177.5006 -59.6651 61.0873 179.9989 -57.4095 63.306 -57.3065 65.285 -173.9995 -58.9226 -174.99 64.0156 178.3809 62.3135 -58.6809 -179.1235 -57.4591 62.986 57.2571 178.9215 -60.6333 -58.4344 63.23 -176.3249 -179.1283 -57.2828 63.5363 57.4787 179.3242 -59.8568 -58.5938 63.2517 -175.9292 -179.327 -59.442 64.6492 -59.0584 60.8266 -175.0822 57.231 177.116 -58.7928 -59.938 60.643 -179.7236 177.6805 -61.7385 57.8949 62.1556 -177.2634 -57.63 -59.8474 60.7131 -179.6507 177.5788 -61.8608 57.7755 62.0638 -177.3757 -57.7395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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= 5050 NPrTT= 24134 LenC2= 4738 LenP2D= 15863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.81D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00267 0.00359 0.00426 0.00461 0.00518 0.00555 0.00892 0.01757 0.03636 0.03738 0.04279 0.04598 0.04869 0.04892 0.04960 0.05172 0.05556 0.05564 0.05568 0.05574 0.05583 0.05685 0.05750 0.05847 0.08271 0.08355 0.08976 0.09656 0.09771 0.12092 0.12199 0.12703 0.13024 0.13572 0.15871 0.15993 0.15996 0.16001 0.16008 0.16039 0.16113 0.16534 0.19884 0.20989 0.21439 0.21790 0.22262 0.22619 0.23421 0.24893 0.28255 0.29766 0.30271 0.30520 0.30622 0.31611 0.33891 0.33955 0.34049 0.34077 0.34092 0.34259 0.34266 0.34271 0.34273 0.34286 0.34301 0.34367 0.34438 0.34465 0.34548 0.34709 0.35307 0.35898 0.37102 0.39847 0.42770 RFO step: Lambda=-1.39683976D-07. 1 2 3 0.00184641 0.00000167 0.00000000 0.00000212 0.00000186 0.00000186 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.60071 2.80326 2.80112 2.79436 2.91921 2.11501 2.09267 2.91841 2.11564 2.09054 2.90048 2.08818 2.10062 2.91794 2.09113 2.09356 2.91755 2.09114 2.09454 2.07718 2.07934 2.09120 2.09118 2.08792 2.09124 2.09112 2.08784 2.00962 2.00322 2.00818 1.97854 1.94431 1.88454 1.90620 1.89052 1.85471 1.97557 1.94591 1.88405 1.90466 1.89195 1.85707 1.89220 1.92473 1.96422 1.90331 1.91462 1.86409 1.95746 1.89132 1.91539 1.92933 1.91078 1.85678 1.95769 1.89152 1.91427 1.92893 1.90925 1.85954 1.92134 1.84938 1.83824 1.95270 1.96364 1.93157 1.94150 1.94105 1.94016 1.87842 1.88046 1.87934 1.94133 1.94057 1.94030 1.87868 1.88038 1.87973 -1.34441 0.81402 2.84428 2.54677 -1.57799 0.45227 2.61211 -1.51571 0.51799 -1.28122 0.87415 2.90785 -1.63678 2.56376 0.48423 2.25377 0.17112 -1.90841 3.12455 -1.02408 0.99671 0.94541 3.07998 -1.18243 -1.06754 1.06702 3.08780 3.12537 -1.02348 1.00010 0.94748 3.08182 -1.17778 -1.06822 1.06612 3.08970 3.10085 -1.13086 1.05644 -1.08627 0.96520 -3.13068 0.94964 3.00111 -1.09477 -1.04958 1.04406 3.13797 3.12080 -1.06874 1.02517 1.08089 -3.10865 -1.01474 -1.04842 1.04511 3.13928 3.12184 -1.06782 1.02635 1.07972 -3.10994 -1.01578 -0.00004 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00005 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00010 0.00009 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00008 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00006 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00010 -0.00006 -0.00012 0.00004 -0.00004 0.00003 0.00007 0.00001 0.00001 0.00006 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00005 0.00029 0.00021 -0.00003 -0.00008 0.00008 -0.00007 0.00005 0.00007 0.00014 0.00003 -0.00017 0.00004 -0.00010 0.00005 0.00012 -0.00006 0.00010 -0.00003 -0.00015 0.00001 0.00005 -0.00010 0.00004 0.00001 -0.00001 0.00002 -0.00005 -0.00003 0.00013 -0.00005 -0.00003 0.00005 0.00004 -0.00002 0.00005 -0.00001 -0.00007 0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00027 -0.00046 -0.00037 -0.00106 -0.00125 -0.00116 -0.00053 -0.00035 -0.00037 0.00029 0.00047 0.00045 0.00150 0.00150 0.00146 0.00078 0.00079 0.00075 -0.00026 -0.00029 -0.00031 -0.00007 -0.00011 -0.00012 -0.00014 -0.00017 -0.00019 0.00056 0.00043 0.00054 0.00038 0.00026 0.00037 0.00036 0.00024 0.00034 0.00034 0.00034 0.00029 0.00032 0.00032 0.00027 0.00023 0.00023 0.00018 0.00001 0.00004 0.00004 0.00010 0.00013 0.00013 0.00008 0.00011 0.00011 0.00036 0.00037 0.00039 0.00047 0.00048 0.00050 0.00046 0.00048 0.00049 -0.00004 0.00008 -0.00003 -0.00010 0.00009 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00006 0.00011 0.00003 0.00006 -0.00006 0.00010 0.00001 -0.00005 -0.00005 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00010 -0.00018 0.00030 0.00020 0.00002 -0.00003 0.00002 -0.00011 -0.00012 0.00022 -0.00006 -0.00001 -0.00008 -0.00006 -0.00003 -0.00015 -0.00012 0.00000 0.00022 0.00006 0.00001 -0.00012 0.00012 -0.00004 -0.00001 0.00009 -0.00003 -0.00013 -0.00009 0.00017 0.00000 0.00009 -0.00003 0.00009 -0.00007 -0.00014 0.00016 -0.00019 0.00015 -0.00010 -0.00006 0.00013 -0.00003 0.00001 0.00005 -0.00006 -0.00004 0.00006 0.00002 -0.00003 0.00005 -0.00047 -0.00028 -0.00044 -0.00087 -0.00068 -0.00084 -0.00031 -0.00029 -0.00036 -0.00011 -0.00009 -0.00017 0.00077 0.00067 0.00074 0.00045 0.00035 0.00042 0.00112 0.00111 0.00112 0.00094 0.00093 0.00094 0.00114 0.00113 0.00113 0.00082 0.00067 0.00068 0.00079 0.00064 0.00065 0.00090 0.00076 0.00076 -0.00085 -0.00078 -0.00061 -0.00095 -0.00089 -0.00072 -0.00079 -0.00072 -0.00055 0.00114 0.00100 0.00111 0.00108 0.00093 0.00104 0.00107 0.00093 0.00104 0.00122 0.00118 0.00126 0.00143 0.00139 0.00146 0.00141 0.00137 0.00145 0.00000 -0.00002 -0.00009 -0.00022 0.00013 -0.00002 0.00004 0.00006 0.00001 0.00003 0.00011 -0.00006 0.00012 0.00004 0.00004 -0.00003 0.00012 0.00002 -0.00006 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00016 0.00012 0.00053 0.00017 -0.00006 0.00005 -0.00006 -0.00006 -0.00006 0.00036 -0.00002 -0.00018 -0.00004 -0.00016 0.00002 -0.00003 -0.00018 0.00010 0.00018 -0.00009 0.00002 -0.00007 0.00002 -0.00001 0.00000 0.00008 -0.00002 -0.00018 -0.00012 0.00030 -0.00005 0.00005 0.00002 0.00013 -0.00009 -0.00009 0.00015 -0.00026 0.00015 -0.00010 -0.00002 0.00009 -0.00003 0.00001 0.00005 -0.00006 -0.00002 0.00004 0.00002 -0.00004 0.00006 -0.00074 -0.00074 -0.00081 -0.00193 -0.00193 -0.00200 -0.00084 -0.00064 -0.00074 0.00018 0.00038 0.00028 0.00227 0.00217 0.00220 0.00124 0.00114 0.00117 0.00086 0.00082 0.00081 0.00087 0.00083 0.00082 0.00100 0.00096 0.00094 0.00137 0.00111 0.00122 0.00117 0.00091 0.00102 0.00126 0.00099 0.00111 -0.00051 -0.00044 -0.00032 -0.00064 -0.00057 -0.00045 -0.00056 -0.00049 -0.00037 0.00115 0.00104 0.00115 0.00118 0.00107 0.00118 0.00116 0.00104 0.00115 0.00158 0.00155 0.00164 0.00189 0.00187 0.00196 0.00187 0.00185 0.00194 3.60070 2.80324 2.80103 2.79414 2.91933 2.11499 2.09272 2.91846 2.11565 2.09057 2.90060 2.08811 2.10074 2.91798 2.09118 2.09353 2.91766 2.09116 2.09448 2.07715 2.07935 2.09122 2.09116 2.08793 2.09125 2.09109 2.08785 2.00978 2.00334 2.00871 1.97871 1.94425 1.88459 1.90615 1.89046 1.85466 1.97593 1.94588 1.88387 1.90462 1.89179 1.85709 1.89217 1.92456 1.96432 1.90349 1.91453 1.86411 1.95739 1.89134 1.91539 1.92933 1.91086 1.85676 1.95752 1.89139 1.91457 1.92887 1.90930 1.85956 1.92148 1.84929 1.83815 1.95285 1.96338 1.93172 1.94141 1.94104 1.94025 1.87839 1.88047 1.87939 1.94127 1.94055 1.94034 1.87870 1.88033 1.87980 -1.34515 0.81328 2.84346 2.54484 -1.57992 0.45027 2.61127 -1.51634 0.51726 -1.28104 0.87453 2.90813 -1.63451 2.56593 0.48643 2.25501 0.17226 -1.90724 3.12541 -1.02325 0.99752 0.94628 3.08081 -1.18161 -1.06655 1.06798 3.08875 3.12674 -1.02237 1.00132 0.94866 3.08273 -1.17676 -1.06696 1.06711 3.09080 3.10034 -1.13130 1.05612 -1.08691 0.96463 -3.13113 0.94908 3.00062 -1.09514 -1.04843 1.04510 3.13912 3.12198 -1.06767 1.02634 1.08204 -3.10761 -1.01359 -1.04684 1.04666 3.14092 3.12373 -1.06595 1.02831 1.08159 -3.10810 -1.01384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000022 0.008287 0.001846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.468442e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 3 4 5 6 11 12 7 13 14 8 15 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 1.9054 1.4834 1.4823 1.4787 1.5448 1.1192 1.1074 1.5444 1.1195 1.1063 1.5349 1.105 1.1116 1.5441 1.1066 1.1079 1.5439 1.1066 1.1084 1.0992 1.1003 1.1066 1.1066 1.1049 1.1066 1.1066 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 4 2 2 2 6 6 11 2 2 2 7 7 13 2 2 2 8 8 15 3 3 3 9 9 17 4 4 4 10 10 19 1 1 1 5 5 21 6 6 6 23 23 24 7 7 7 26 26 27 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 5 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.1429 114.7762 115.0601 113.3621 111.4009 107.9764 109.2175 108.3186 106.2672 113.1921 111.4922 107.9481 109.1288 108.4009 106.4023 108.415 110.2791 112.5414 109.0517 109.6998 106.8046 112.1544 108.3646 109.7439 110.5427 109.4795 106.3855 112.1676 108.376 109.6798 110.5193 109.392 106.5439 110.0849 105.9614 105.3237 111.8814 112.5081 110.6706 111.24 111.2142 111.1632 107.6258 107.7427 107.6784 111.2298 111.1863 111.1709 107.6407 107.7377 107.7009 -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 = 0.0001|-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 = -0.0001|-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 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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 2 2 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 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 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 11 12 6 11 12 7 13 14 7 13 14 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -77.0288 46.6399 162.965 145.9193 -90.4119 25.9131 149.6629 -86.8437 29.6788 -73.4082 50.0851 166.6076 -93.7804 146.8924 27.7442 129.1316 9.8045 -109.3437 179.0233 -58.6752 57.107 54.1682 176.4697 -67.7481 -61.1656 61.1359 176.9182 179.0704 -58.6411 57.3016 54.2868 176.5753 -67.482 -61.2045 61.084 177.0267 177.6654 -64.7938 60.5295 -62.2388 55.302 -179.3747 54.4102 171.951 -62.7257 -60.1368 59.8203 179.7925 178.8085 -61.2344 58.7377 61.9303 -178.1126 -58.1405 -60.07 59.8803 179.8672 178.8681 -61.1816 58.8053 61.8631 -178.1866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 145.5453 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(1,2)(3,4)(6,7)/rA:28ClNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.029256 0.000000 4.499456 1.458069 0.000000 5.113276 1.463981 2.402625 0.000000 2.712514 1.464002 2.402595 2.402661 0.000000 5.954725 2.449759 1.526614 2.869177 3.756853 0.000000 5.291903 2.454613 3.755812 1.526572 2.840567 4.265532 0.000000 1.779850 2.445209 2.851092 3.749641 1.520823 4.232673 4.228621 0.000000 6.782890 3.799916 2.516831 4.272167 4.918646 1.520964 5.732043 5.141578 0.000000 6.673936 3.805410 4.919328 2.516879 4.251674 5.177492 1.520840 5.701683 6.571763 0.000000 4.630320 2.123077 1.097820 2.700495 2.675182 2.166488 4.106755 3.238967 2.745690 5.112132 0.000000 4.152893 2.123693 1.093054 3.369105 2.689492 2.094039 4.573065 2.504118 2.671008 5.858548 1.769139 0.000000 5.308201 2.126906 2.657669 1.097799 2.717997 3.232049 2.164736 4.120243 4.403907 2.745461 2.487314 3.687652 0.000000 6.063988 2.125211 2.704155 1.093368 3.366204 2.539169 2.099344 4.562649 3.941992 2.678552 3.122710 3.691874 1.771685 0.000000 2.818066 2.126475 3.365673 2.695486 1.093180 4.568966 2.496870 2.088829 5.853593 3.906720 3.704631 3.673978 3.137418 3.672497 0.000000 2.890068 2.126446 2.709237 2.664352 1.097891 4.126189 3.201868 2.165665 5.131220 4.385387 2.516134 3.111757 2.515033 3.699489 1.773637 0.000000 6.155667 2.693700 2.169593 3.223061 4.047304 1.096669 4.378161 4.377623 2.148898 5.352310 3.078593 2.449679 3.872735 2.770708 4.708393 4.656995 0.000000 6.583996 2.763238 2.190602 2.584600 4.131264 1.093451 3.973275 4.917556 2.094561 4.592843 2.540969 3.036258 2.819781 1.969138 4.836021 4.376756 1.769188 0.000000 5.448267 2.697458 4.058928 2.170741 3.178148 4.430084 1.096531 4.319407 5.948699 2.149709 4.650931 4.728388 3.078158 2.457188 2.698982 3.830078 4.266533 4.257727 0.000000 4.667828 2.772748 4.121015 2.191826 2.558610 4.939902 1.093456 3.941448 6.355198 2.087782 4.342419 4.829917 2.535578 3.041019 1.944071 2.774493 5.125959 4.770603 1.771124 0.000000 2.356544 2.720988 3.233394 4.074512 2.179617 4.366080 4.412560 1.094640 5.334263 5.932379 3.899773 2.769959 4.681130 4.737737 2.446202 3.086786 4.232971 5.119639 4.225500 4.247234 0.000000 2.297434 2.786695 2.600206 4.146557 2.199184 3.974311 4.931165 1.090503 4.586157 6.356370 2.851382 1.965465 4.382887 4.860442 3.038917 2.547155 4.242059 4.781761 5.100643 4.753471 1.779586 0.000000 6.914246 4.126633 2.777147 4.459745 5.091345 2.170070 5.980895 5.407058 1.094784 6.721894 2.552566 3.050348 4.316827 4.242035 6.085792 5.067292 3.067893 2.450281 6.379550 6.520395 5.799904 4.777766 0.000000 6.548675 4.120596 2.782064 4.898556 5.068326 2.169506 6.306483 4.960015 1.094761 7.309626 3.103444 2.479582 5.104712 4.702487 6.035577 5.353210 2.508793 3.026611 6.435571 6.837345 5.073599 4.264911 1.774828 0.000000 7.805638 4.603096 3.468477 4.893294 5.843338 2.160404 6.297656 6.120887 1.094733 6.991852 3.752139 3.671174 5.075423 4.341028 6.711296 6.103555 2.473312 2.408547 6.442639 7.041226 6.215245 5.618272 1.772005 1.770875 0.000000 6.830525 4.132054 5.081954 2.776723 4.452735 5.425553 2.170139 5.966829 6.699045 1.094825 5.037200 6.077940 2.551716 3.055916 4.228936 4.311802 5.802198 4.770675 3.068526 2.442074 6.378096 6.533378 6.669868 7.488080 7.162671 0.000000 7.438395 4.126357 5.080658 2.782430 4.880565 5.008320 2.169130 6.277996 6.358854 1.094688 5.350149 6.053534 3.105534 2.487832 4.662921 5.096056 5.102766 4.286778 2.510315 3.021378 6.420205 6.848641 6.573158 7.174816 6.613482 1.774651 0.000000 7.049161 4.608222 5.843440 3.468600 4.863135 6.161569 2.160487 6.254579 7.594405 1.094728 6.080695 6.716408 3.751015 3.679156 4.295037 5.042463 6.241094 5.628609 2.473829 2.401578 6.411873 7.026790 7.784253 8.289565 8.012609 1.772033 1.770843 0.000000 0.9459844 0.6134643 0.3846004 -9.90977 -9.88561 -9.88471 -9.87883 -9.87785 -9.16411 -6.98945 -6.97601 -6.97575 -0.85897 -0.79001 -0.71862 -0.70430 -0.65722 -0.62438 -0.58065 -0.54731 -0.53288 -0.50719 -0.43978 -0.43699 -0.43457 -0.41629 -0.41214 -0.37499 -0.36847 -0.36164 -0.35391 -0.34421 -0.33300 -0.32917 -0.31163 -0.30527 -0.29399 -0.29100 -0.28511 -0.27506 -0.24823 -0.24484 -0.16974 0.01644 0.07525 0.07929 0.09085 0.10038 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6.110253 3.107100 2.613862 4.826423 5.947743 5.517301 4.370769 2.558237 3.107828 5.657896 6.611690 6.503576 7.338854 6.841695 1.786436 0.000000 7.114531 4.716580 5.931213 3.526004 5.254301 6.222882 2.199174 5.875449 7.658500 1.104840 6.200432 6.799177 3.784106 3.805612 4.675272 6.179943 6.306269 5.568822 2.542060 2.521843 5.284087 6.641482 7.835418 8.391804 8.072247 1.786141 1.785673 0.000000 0.8891909 0.5753931 0.3704233 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= 140 141 141 141 142 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 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= 5050 NPrTT= 24134 LenC2= 4719 LenP2D= 15664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.62D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -829.557745908430 -829.639293841121 -0.081547932690 -829.815451282345 -0.176157441225 -829.814877766984 0.000573515361 -829.818867164223 -0.003989397238 -829.819255826517 -0.000388662294 -829.819264296063 -0.000008469547 -829.819136612700 0.000127683364 -829.819136799922 -0.000000187223 -829.819136813955 -0.000000014032 -829.819136876222 -0.000000062267 -829.819136876951 -0.000000000729 -829.819136877034 -0.000000000083 -829.819136877038 -0.000000000004 -829.819136877038 0.000000000000 -829.819136877 15 8.273207884489e+02 -3.234193445785e+03 9.357494361606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.11855945e-01 -1.47160542e-01 1.11360006e-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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043894203 -0.002610848 0.011275505 0.003966485 0.000510064 -0.005994229 -0.018252274 0.002709330 -0.014525622 0.009126259 -0.015098495 -0.016610615 0.007977338 0.008120171 -0.012740790 -0.009649418 0.005252453 0.005974542 0.000325321 -0.011369471 0.006564020 -0.022438337 0.009550698 -0.006023677 -0.002563728 0.006307677 -0.001599925 -0.004847846 -0.005529378 -0.001996653 -0.000682704 0.001620737 0.015502153 0.006815658 0.003897559 -0.001932015 -0.001289905 -0.000895372 0.015173545 -0.005734506 0.004586618 -0.001614934 -0.001023906 -0.006688294 -0.000795338 0.003319497 0.000359544 0.013999739 0.003261899 -0.002974474 -0.005609406 -0.000575117 -0.008730091 0.000521383 0.001019610 0.004173837 -0.005688602 0.007982252 0.004141480 0.000487457 -0.002895578 -0.002030624 -0.003848954 -0.005633523 0.003505079 0.000648272 -0.000630651 0.001542698 0.007243074 0.002211137 0.007730408 -0.001352910 -0.006663099 0.001862754 -0.001395546 -0.001097045 -0.001198736 0.007196879 -0.007833825 -0.002127432 -0.001517622 0.001911806 -0.006617892 -0.001339731 0.043894203 0.008547059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -829.839964759566 -829.840134963384 -0.000170203818 -829.840135236318 -0.000000272934 -829.840067948303 0.000067288015 -829.840067995663 -0.000000047361 -829.840068121737 -0.000000126073 -829.840068178178 -0.000000056442 -829.840068182759 -0.000000004580 -829.840068182809 -0.000000000050 -829.840068182820 -0.000000000012 -829.840068182822 -0.000000000001 -829.840068183 11 8.264877130995e+02 -3.199506223405e+03 9.190048302412e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 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 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 -100.673694 -13.993260 -9.945003 -9.929398 -9.922311 -9.921293 -9.893240 -9.893168 -9.886376 -9.886037 -9.152320 -6.977703 -6.964698 -6.964493 -0.841992 -0.754213 -0.711603 -0.698073 -0.655703 -0.621968 -0.580676 -0.544504 -0.530500 -0.510849 -0.444396 -0.436555 -0.412095 -0.400495 -0.397525 -0.380529 -0.363132 -0.357510 -0.344303 -0.343200 -0.337967 -0.321881 -0.315131 -0.304707 -0.300074 -0.292480 -0.286857 -0.281638 -0.242867 -0.241073 -0.165612 -0.016372 0.075538 0.080623 0.083751 0.088035 0.102408 0.104089 0.122168 0.125491 0.126590 0.140561 0.150442 0.156534 0.161734 0.164864 0.175727 0.177344 0.180093 0.184416 0.190962 0.194335 0.204515 0.210489 0.222339 0.228896 0.235246 0.243633 0.259010 0.268250 0.270669 0.275010 0.280870 0.287284 0.315628 0.324009 0.330634 0.348404 0.350851 0.363302 0.371929 0.401901 0.407230 0.417113 0.426062 0.440931 0.461639 0.482930 0.491263 0.519171 0.537041 0.568079 0.617151 0.693532 0.719819 0.728171 0.815232 0.834239 0.850953 0.864259 0.868967 0.892415 0.930889 0.944049 0.959474 0.971813 0.996794 1.017128 1.038002 1.051430 1.060028 1.071549 1.082430 1.088984 1.101210 1.106450 1.120380 1.145341 1.167366 1.188077 1.227149 1.242411 1.310130 1.399336 1.422170 1.521895 5.918056 5.919442 5.937660 8.671575 22.474586 22.511592 22.525353 22.600241 22.617683 22.623761 22.656733 22.664249 31.540190 217.544882 137.017182 22.049401 15.957754 15.958209 15.958909 15.958867 15.958241 15.958315 15.957837 15.957788 21.398384 20.480291 20.497203 20.497480 1.720568 2.358348 1.363255 1.560659 1.884813 1.431780 1.665760 1.467488 1.321214 1.270349 1.017226 1.088011 0.979393 1.109044 1.150050 1.094240 1.182587 1.128091 1.137865 1.501835 1.126521 1.298380 1.391727 1.262944 1.213351 1.160092 1.248443 1.153099 2.323967 2.289828 1.737068 2.510606 1.071491 1.022033 1.020365 1.100796 1.165420 1.147523 1.287789 1.245164 1.221521 1.200348 1.188500 1.039134 1.080847 1.144047 1.087612 1.110126 1.006395 1.136696 1.193303 1.301563 1.309737 1.397458 1.316847 1.187118 1.495079 1.586626 1.209250 1.261337 1.337969 1.237500 1.298943 1.276871 1.581609 1.328644 1.566133 1.665298 1.396362 1.511803 1.965566 2.155251 2.387831 2.472550 2.504103 2.338547 2.434850 2.136438 2.174031 1.965318 1.894885 1.833264 2.933267 2.528557 3.213230 3.111186 2.583429 2.580086 2.510465 3.051655 3.014311 2.807195 3.027771 3.052005 3.103832 2.914474 2.988120 3.016861 2.561312 2.758218 2.671421 2.662466 2.598124 2.605983 2.626818 2.584481 2.588520 2.648757 2.660664 2.618030 2.675697 2.601124 2.911802 2.861688 2.781395 3.836904 16.522459 16.529727 16.562893 34.759982 57.406187 57.409429 57.414409 57.390679 57.398474 57.387839 57.376450 57.375912 80.071690 561.707460 8.264877130995D+02 PT1578.300S 2017-04-25T15:40:11.000+02:00 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.024693 -0.049434 -0.324419 -0.321827 -0.281607 -0.411609 -0.418288 -0.695524 -0.695631 -0.697083 0.176329 0.205494 0.174257 0.216520 0.241521 0.197032 0.222716 0.214023 0.223840 0.213731 0.276336 0.277166 0.209940 0.207874 0.222562 0.209631 0.208050 0.223092 0.00000 -9.92129 -9.89324 -9.89317 -9.88638 -9.88604 -9.15232 -6.97770 -6.96470 -6.96449 -0.84199 -0.75421 -0.71160 -0.69807 -0.65570 -0.62197 -0.58068 -0.54450 -0.53050 -0.51085 -0.44440 -0.43656 -0.41210 -0.40050 -0.39753 -0.38053 -0.36313 -0.35751 -0.34430 -0.34320 -0.33797 -0.32188 -0.31513 -0.30471 -0.30007 -0.29248 -0.28686 -0.28164 -0.24287 -0.24107 -0.16561 -0.01637 0.07554 0.08062 0.08375 0.08803 0.10241 0.10409 0.12217 0.12549 0.12659 0.14056 0.15044 0.15653 0.16173 0.16486 0.17573 0.17734 0.18009 0.18442 0.19096 0.19433 0.20452 0.21049 0.22234 0.22890 0.23525 0.24363 0.25901 0.26825 0.27067 0.27501 0.28087 0.28728 0.31563 0.32401 0.33063 0.34840 0.35085 0.36330 0.37193 0.40190 0.40723 0.41711 0.42606 0.44093 0.46164 0.48293 0.49126 0.51917 0.53704 0.56808 0.61715 0.69353 0.71982 0.72817 0.81523 0.83424 0.85095 0.86426 0.86897 0.89241 0.93089 0.94405 0.95947 0.97181 0.99679 1.01713 1.03800 1.05143 1.06003 1.07155 1.08243 1.08898 1.10121 1.10645 1.12038 1.14534 1.16737 1.18808 1.22715 1.24241 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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 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S 0.74382 1.22405 0.97382 1.01262 1.07758 0.93083 1.78392 1.80205 1.80156 0.22935 0.22799 0.22805 0.67741 0.90770 0.90102 0.62311 0.97575 0.97523 1.15929 0.83105 0.81788 0.74698 0.89206 0.90387 1.23796 0.04025 0.03756 0.44452 1.17437 0.81422 0.73488 0.62338 0.87588 0.84205 0.90095 0.08942 0.11437 0.17117 1.17437 0.81423 0.73424 0.62551 0.91490 0.80254 0.90310 0.18583 0.01859 0.17026 1.17434 0.81424 0.73585 0.61199 0.79444 0.94893 0.88955 0.04789 0.18956 0.12324 1.17431 0.81426 0.72759 0.59611 0.87423 0.88665 0.89162 0.09121 0.13551 0.15929 1.17431 0.81425 0.72718 0.60142 0.90515 0.85373 0.89406 0.17758 0.04649 0.16629 1.17457 0.81399 0.74349 0.76144 0.67643 0.95650 0.92385 0.09805 0.26417 0.16392 1.17425 0.81439 0.72412 0.68495 0.90087 0.88713 0.91385 0.19585 0.17142 0.21566 1.17425 0.81439 0.72399 0.68609 0.91008 0.87653 0.91526 0.21183 0.15294 0.21781 0.51278 0.29828 0.51689 0.27904 0.51263 0.29812 0.51727 0.27825 0.51453 0.25724 0.51271 0.25877 0.51251 0.27586 0.51536 0.28979 0.51244 0.27284 0.51532 0.28687 0.51062 0.21665 0.51200 0.22589 0.51037 0.28104 0.51054 0.28055 0.51082 0.26787 0.51031 0.28088 0.51059 0.28148 0.51079 0.26721 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.095863 -0.111422 -0.340696 -0.343569 -0.330022 -0.350765 -0.360466 -0.576405 -0.682514 -0.683172 0.188940 0.204070 0.189247 0.204480 0.228230 0.228521 0.211630 0.194844 0.214727 0.197801 0.272736 0.262115 0.208589 0.208906 0.221310 0.208815 0.207937 0.221994 0.00000 -1.19170588e+00 -2.99654126e-01 1.92785339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0290 -0.7616 0.4900 3.1615 -84.2148 -70.2256 -71.1888 -4.3240 0.4610 0.0225 -9.0051 4.9842 4.0210 -4.3240 0.4610 0.0225 -126.3808 -19.2786 0.3883 -24.8141 -25.3725 3.7329 -21.0794 -7.0594 -1.4548 1.3744 -2402.5755 -1637.7223 -217.9604 -98.8085 86.8095 -46.2590 6.4700 56.6243 1.6250 -666.9202 -404.0516 -305.4888 4.6419 24.7085 -16.1946 0 -829.8400682 2.293E-9 2.378E-5 -6.6950802,3.7055996,2.9894806,-3.2147968,0.3427268,0.0167246 C01 [X(C8H18Cl1N1)] -1.1917059 -0.2996541 0.1927853 @ -0.000034325 -0.000002908 -0.000011476 0.000014346 -0.000085851 0.000066342 0.000020236 -0.000015561 -0.000046579 0.000014935 0.000016650 -0.000052236 -0.000029170 0.000013697 -0.000033274 -0.000036065 -0.000009108 0.000018509 0.000047250 -0.000005015 0.000024030 0.000040690 -0.000021407 -0.000017744 0.000008484 0.000033755 -0.000014075 -0.000044582 -0.000025099 -0.000012022 -0.000008381 -0.000001901 0.000014929 0.000023489 0.000021506 0.000020865 -0.000007831 -0.000013344 0.000021697 -0.000006582 0.000011093 -0.000000578 -0.000040603 0.000019219 0.000008502 0.000010676 0.000024167 0.000044444 0.000008724 0.000005589 -0.000019909 0.000014812 0.000011192 -0.000021179 -0.000001533 0.000008079 -0.000010795 -0.000027567 -0.000009078 -0.000028248 0.000027053 0.000010586 0.000019661 -0.000017005 0.000017552 0.000038717 0.000012563 -0.000004041 0.000004465 0.000003536 -0.000013032 -0.000003307 -0.000003581 0.000002113 0.000001622 -0.000006057 0.000007014 -0.000000628 0.000009335 0.000010176 -0.000015143 0.000007153 -0.000006042 0.000003409 145.5453 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(1,2)(3,4)(6,7)/rA:28ClNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000020646 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.5453 0 1 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(1,2)(3,4)(6,7)/rA:28ClNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5345.inp" -scrdir="/scratch/" chk=000020646-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 000020646 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 14 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000281 0.000061 0.052425 0.018556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.328727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.1735988355 144 324 144 45 45 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 0 145.5453 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(1,2)(3,4)(6,7)/rA:28ClNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.152607 0.000000 4.932040 1.483424 0.000000 5.197283 1.482292 2.503244 0.000000 2.827556 1.478711 2.495128 2.498119 0.000000 6.029844 2.530667 1.544778 3.222930 3.787155 0.000000 5.361603 2.526905 3.809389 1.544356 3.178768 4.278673 0.000000 1.905411 2.444657 3.298017 3.620408 1.534870 4.240249 3.888410 0.000000 7.086867 3.894497 2.563127 4.588046 4.998293 1.544108 5.765746 5.442195 0.000000 6.736054 3.891521 5.018307 2.562801 4.556120 5.382384 1.543898 5.389855 6.771188 0.000000 5.598221 2.159819 1.119214 2.706448 3.035820 2.185670 4.210760 4.139921 2.760413 5.183740 0.000000 4.434517 2.107331 1.107394 3.411718 2.519029 2.165178 4.617654 3.016543 2.797581 5.936265 1.781382 0.000000 5.409885 2.160223 3.016389 1.119546 2.726373 3.999054 2.184391 4.109705 5.190647 2.759771 2.848677 3.835478 0.000000 6.150797 2.105148 2.544533 1.106268 3.412465 2.806245 2.165057 4.457835 4.055295 2.798458 2.601466 3.620384 1.782325 0.000000 3.009016 2.130801 3.375559 2.516410 1.105016 4.640653 2.855857 2.164288 5.921332 4.055052 3.738954 3.565749 2.477663 3.591480 0.000000 2.948133 2.163908 2.608396 3.191374 1.111600 4.085547 4.133126 2.177555 5.027871 5.401262 2.877801 2.338172 3.147492 3.993180 1.779595 0.000000 5.729009 2.762068 2.165181 3.630123 3.867926 1.106580 4.371667 3.912454 2.192706 5.609783 3.090524 2.483227 4.560402 3.384881 4.759082 4.322899 0.000000 6.661661 2.772345 2.184031 2.927284 4.212454 1.107866 3.860298 4.808067 2.180034 4.728567 2.569423 3.085678 3.748330 2.196479 4.872510 4.654144 1.773009 0.000000 5.541826 2.757779 3.911161 2.164963 3.572106 4.029776 1.106584 3.917813 5.550896 2.192226 4.523060 4.688225 3.089847 2.483366 3.492549 4.605919 3.890046 3.585059 0.000000 4.616082 2.768772 4.222045 2.183219 2.869350 4.922690 1.108381 3.423524 6.424524 2.179103 4.683542 4.831131 2.565409 3.085070 2.276947 3.863496 4.911316 4.700152 1.775257 0.000000 2.447592 2.757883 3.837831 3.653862 2.195811 4.524204 3.489324 1.099195 5.871267 4.973008 4.749715 3.779120 4.296160 4.481991 2.496496 3.102972 4.044801 4.915676 3.330116 2.955479 0.000000 2.439154 2.733202 3.109136 4.118414 2.204455 3.844565 4.570784 1.100338 4.863186 6.106834 4.057851 2.572101 4.711352 4.761688 3.100834 2.566361 3.388429 4.602357 4.435774 4.298594 1.809105 0.000000 7.598216 4.212188 2.833683 4.695285 5.313870 2.201577 6.019415 6.014113 1.106617 6.865094 2.570799 3.183606 5.094805 4.073838 6.152409 5.213207 3.117549 2.549040 5.973094 6.725493 6.515035 5.549816 0.000000 6.806956 4.219879 2.830793 5.179389 5.060700 2.201243 6.375133 5.336273 1.106607 7.516114 3.106176 2.612290 5.737921 4.834304 6.080660 4.935799 2.559551 3.108601 6.173276 6.891236 5.896044 4.599904 1.786279 0.000000 7.929950 4.720228 3.526369 5.299861 5.906250 2.199290 6.323757 6.226084 1.104878 7.250726 3.785435 3.804421 5.998231 4.642904 6.810726 6.040104 2.542085 2.522659 5.958534 7.061781 6.527250 5.603376 1.786214 1.785474 0.000000 6.867556 4.209696 5.316618 2.832803 4.678214 5.909422 2.201276 5.708844 7.227572 1.106635 5.294743 6.202984 2.569203 3.183390 4.017465 5.372641 6.269985 5.316428 3.117116 2.547206 5.435272 6.505536 7.187631 7.937947 7.811895 0.000000 7.536063 4.217298 5.089833 2.830619 5.155495 5.201667 2.200681 6.032267 6.477020 1.106574 5.171292 6.110253 3.107099 2.613862 4.826423 5.947743 5.517300 4.370769 2.558238 3.107828 5.657896 6.611691 6.503576 7.338854 6.841694 1.786436 0.000000 7.114531 4.716580 5.931213 3.526004 5.254300 6.222882 2.199174 5.875449 7.658500 1.104840 6.200432 6.799177 3.784106 3.805612 4.675272 6.179943 6.306268 5.568822 2.542060 2.521842 5.284087 6.641482 7.835418 8.391804 8.072246 1.786142 1.785673 0.000000 C8H18ClN 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 0 145.5453 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(1,2)(3,4)(6,7)/rA:28ClNCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s1s5;s6;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8891909 0.5753931 0.3704233 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= 5050 NPrTT= 24134 LenC2= 4719 LenP2D= 15664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.62D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -829.595258693802 -829.661155268036 -0.065896574234 -829.829506404186 -0.168351136150 -829.831561735041 -0.002055330855 -829.840253804963 -0.008692069922 -829.840312633830 -0.000058828867 -829.840322209738 -0.000009575908 -829.840323482648 -0.000001272910 -829.840139684570 0.000183798078 -829.840139859866 -0.000000175296 -829.840139849947 0.000000009919 -829.840139883815 -0.000000033868 -829.840139884097 -0.000000000283 -829.840139884145 -0.000000000048 -829.840139884145 0.000000000000 -829.840139884 15 8.264874671099e+02 -3.199505862138e+03 9.190046563088e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034418. 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= 10440 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= 5.12D-15 1.15D-09 XBig12= 1.35D+02 5.35D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.12D-15 1.15D-09 XBig12= 1.49D+01 1.01D+00. 84 vectors produced by pass 2 Test12= 5.12D-15 1.15D-09 XBig12= 7.16D-02 2.87D-02. 84 vectors produced by pass 3 Test12= 5.12D-15 1.15D-09 XBig12= 1.57D-05 3.50D-04. 32 vectors produced by pass 4 Test12= 5.12D-15 1.15D-09 XBig12= 3.04D-10 2.02D-06. 3 vectors produced by pass 5 Test12= 5.12D-15 1.15D-09 XBig12= 8.13D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 371 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.098 0.887 107.780 -1.643 -0.016 84.130 195.163 4.497 147.380 -5.743 0.506 137.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT955S 2017-04-25T15:44:29.000+02:00 -100.67368 -13.99328 -9.94500 -9.92941 -9.92232 -9.92130 -9.89325 -9.89317 -9.88638 -9.88604 -9.15231 -6.97769 -6.96469 -6.96448 -0.84200 -0.75421 -0.71161 -0.69808 -0.65570 -0.62197 -0.58068 -0.54450 -0.53050 -0.51085 -0.44440 -0.43656 -0.41210 -0.40050 -0.39753 -0.38053 -0.36314 -0.35751 -0.34430 -0.34320 -0.33797 -0.32188 -0.31513 -0.30471 -0.30008 -0.29248 -0.28686 -0.28164 -0.24286 -0.24107 -0.16563 -0.01637 0.07553 0.08062 0.08375 0.08803 0.10240 0.10408 0.12217 0.12547 0.12659 0.14056 0.15044 0.15652 0.16173 0.16486 0.17572 0.17734 0.18009 0.18442 0.19096 0.19433 0.20451 0.21048 0.22234 0.22888 0.23524 0.24363 0.25899 0.26824 0.27063 0.27500 0.28087 0.28727 0.31562 0.32400 0.33063 0.34838 0.35084 0.36331 0.37191 0.40190 0.40723 0.41711 0.42605 0.44092 0.46163 0.48292 0.49126 0.51915 0.53700 0.56807 0.61716 0.69350 0.71989 0.72815 0.81521 0.83425 0.85093 0.86425 0.86896 0.89241 0.93088 0.94404 0.95948 0.97180 0.99678 1.01712 1.03800 1.05142 1.06001 1.07155 1.08243 1.08898 1.10121 1.10644 1.12039 1.14534 1.16736 1.18807 1.22715 1.24241 1.31013 1.39934 1.42218 1.52187 5.91809 5.91946 5.93767 8.67159 22.47458 22.51159 22.52535 22.60024 22.61768 22.62376 22.65673 22.66425 31.54017 217.54489 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 N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.095850 -0.111407 -0.340901 -0.343577 -0.330213 -0.350726 -0.360416 -0.576446 -0.682529 -0.683189 0.188983 0.204146 0.189273 0.204501 0.228274 0.228579 0.211634 0.194850 0.214715 0.197807 0.272757 0.262138 0.208598 0.208918 0.221313 0.208818 0.207945 0.222003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N C C C C C C C C -0.095850 -0.111407 0.052229 0.050197 0.126640 0.055758 0.052106 -0.041550 -0.043699 -0.044422 0.00000 1.23107895e+00 1.31233769e-01 1.21613687e-01 1.28098256e+02 8.87076398e-01 1.07779597e+02 -1.64269611e+00 -1.55777840e-02 8.41302329e+01 -9.9187 -0.0003 0.0017 0.0023 3.7268 7.6235 27.7777 46.5006 61.2657 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 27.6370 46.3434 61.2339 65.9314 77.6109 96.3235 173.9130 196.4110 215.1439 222.3626 228.9894 253.7586 315.4108 340.9005 376.3131 467.3869 516.5079 642.6661 742.7035 747.2253 769.5330 815.4413 866.5795 875.9149 895.5324 914.3202 995.1404 1042.0514 1044.8445 1060.1864 1080.4037 1084.6373 1109.3525 1114.3655 1137.8290 1199.2834 1220.0611 1237.8903 1256.3722 1258.4813 1280.5620 1291.5212 1296.5140 1314.3203 1319.9171 1355.3721 1367.8457 1375.9272 1390.8740 1391.6284 1449.7063 1465.9252 1466.4776 1474.9977 1476.3541 1478.7254 1478.9421 1479.5602 1487.0084 1489.1917 2857.2847 2866.2376 2945.0786 2973.6544 2974.0372 2981.5941 2984.5663 3010.6256 3021.1319 3038.9801 3041.6628 3049.9584 3062.6871 3070.8082 3071.5013 3077.0039 3077.1712 3151.5373 4.0954 3.2741 3.0422 1.7662 1.7191 2.3173 2.3284 3.4146 2.0818 1.1143 1.3122 3.7431 2.8474 2.6368 3.4772 3.3249 3.0209 6.0870 1.0957 1.0925 1.1346 3.1223 1.3051 1.2163 1.5692 2.0351 1.4867 2.9170 2.6009 3.2211 1.8772 2.1256 1.8889 2.1618 1.5550 2.0703 1.6965 1.1600 1.3582 1.3420 1.1292 1.1644 1.1973 1.4325 1.4403 1.3420 1.3953 1.4057 1.2163 1.2169 1.0940 1.0711 1.0728 1.0733 1.0667 1.0485 1.0449 1.0573 1.0781 1.0849 1.0705 1.0703 1.0676 1.0358 1.0358 1.0619 1.0619 1.0870 1.0882 1.1002 1.0988 1.0937 1.0579 1.1010 1.1012 1.0990 1.0989 1.1122 0.0018 0.0041 0.0067 0.0045 0.0061 0.0127 0.0415 0.0776 0.0568 0.0325 0.0405 0.1420 0.1669 0.1805 0.2901 0.4279 0.4748 1.4812 0.3561 0.3594 0.3959 1.2232 0.5774 0.5498 0.7415 1.0024 0.8674 1.8662 1.6729 2.1331 1.2910 1.4733 1.3696 1.5817 1.1861 1.7544 1.4878 1.0473 1.2631 1.2522 1.0910 1.1444 1.1858 1.4580 1.4784 1.4525 1.5381 1.5680 1.3864 1.3885 1.3546 1.3562 1.3593 1.3758 1.3698 1.3508 1.3466 1.3637 1.4045 1.4176 5.1495 5.1806 5.4556 5.3965 5.3979 5.5620 5.5732 5.8049 5.8519 5.9864 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