Gaussian 09 GINC-KIMIK2063 CBGUSER 000291082 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.62689999999986 0 1 AuxInfo=1/0/N:6,18,16,17,13,14,8,9,11,12,10,5,15,7,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,17.1/rA:31ClNN1CC3CC3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s5;s3s4;s8;s9;s7;s7;s1s11s12;s13;s14;s16s17;s2;s6;s6;s6;s8;s9;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25350.inp" -scrdir="/scratch/" chk=000291082.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291082 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 16 16 17 17 18 15 4 7 19 10 5 6 10 8 9 20 21 22 13 14 11 23 12 24 15 25 15 26 16 27 17 28 18 29 18 30 31 1.725 1.499 1.4288 1.027 1.153 1.5311 1.5378 1.4895 1.4052 1.4025 1.0992 1.0978 1.0972 1.4142 1.4074 1.3964 1.0946 1.3976 1.0907 1.3965 1.0903 1.3961 1.0899 1.3936 1.0867 1.3962 1.0874 1.3993 1.0902 1.3975 1.0904 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 2 2 2 5 5 6 4 4 8 4 4 4 20 20 21 2 2 13 5 5 11 5 5 12 8 8 15 9 9 15 7 7 16 7 7 17 1 1 11 13 13 18 14 14 18 16 16 17 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 19 19 5 6 10 6 10 10 8 9 9 20 21 22 21 22 22 13 14 14 11 23 23 12 24 24 15 25 25 15 26 26 16 27 27 17 28 28 11 12 12 18 29 29 18 30 30 17 31 31 120.7041 112.2577 113.1413 110.6446 111.5097 106.331 113.7581 106.4359 107.7093 119.6261 120.7415 119.593 111.3894 111.721 112.2681 106.7922 107.5148 106.8487 117.3593 122.6927 119.7896 120.5101 119.9631 119.525 120.4898 120.7048 118.8048 118.7365 120.5741 120.6894 118.7762 120.5847 120.6387 119.6658 120.6143 119.7148 119.5226 121.0177 119.4445 119.0904 119.0218 121.8877 120.6376 119.5539 119.8082 120.8654 119.34 119.7945 119.5154 120.2006 120.2837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 3 3 10 10 4 4 25 25 -1 -2 180.0964 estimate D2E/DX2|estimate D2E/DX2 178.9575 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 7 19 19 19 4 4 19 19 2 2 6 6 10 10 2 2 2 5 5 5 10 10 10 4 4 9 9 4 4 8 8 2 2 14 14 2 2 13 13 5 5 23 23 5 5 24 24 8 8 25 25 9 9 26 26 7 7 27 27 7 7 28 28 13 13 29 29 14 14 30 30 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 6 10 5 6 10 13 14 13 14 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 16 27 16 27 17 28 17 28 15 25 15 25 15 26 15 26 1 12 1 12 1 11 1 11 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 75.3854 -52.2934 -169.4344 -147.1449 85.1763 -31.9647 152.1652 -32.4254 15.0366 -169.554 31.3771 -150.9123 157.8145 -24.4749 -83.7373 93.9733 68.1344 -51.2076 -171.2252 -57.8475 -177.1895 62.7928 -175.5627 65.0953 -54.9223 178.68 -1.8095 0.9429 -179.5467 -178.5817 1.128 -0.8703 178.8393 174.8911 -4.2887 -0.6575 -179.8374 -174.8575 3.7162 0.4444 179.018 -0.4143 179.6888 -179.9269 0.1763 0.2729 -179.9348 -179.4422 0.3501 179.905 -0.1962 -0.1983 179.7005 -179.8341 0.267 0.3737 -179.5252 0.645 -179.547 179.8323 -0.3596 -0.2175 179.6319 -178.8138 1.0357 -0.4158 179.7721 179.7767 -0.0354 0.1995 -179.9886 -179.6493 0.1626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8642 LenP2D= 28559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.42D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00340 0.00491 0.00872 0.01436 0.01721 0.01928 0.02007 0.02045 0.02056 0.02084 0.02092 0.02105 0.02110 0.02115 0.02124 0.02130 0.02131 0.02135 0.02136 0.02141 0.02143 0.03616 0.05396 0.05487 0.05651 0.05803 0.07242 0.08733 0.09891 0.13944 0.15408 0.15709 0.15982 0.16000 0.16000 0.16000 0.16000 0.16019 0.16049 0.16066 0.16090 0.16170 0.17378 0.20952 0.21729 0.21990 0.22020 0.22059 0.23194 0.23341 0.23938 0.24999 0.26776 0.27510 0.28616 0.29195 0.31563 0.33602 0.33813 0.34018 0.34140 0.34323 0.34588 0.34773 0.34797 0.34802 0.34935 0.35206 0.35231 0.35547 0.36496 0.40160 0.41299 0.41636 0.42059 0.42600 0.43451 0.45091 0.45231 0.45507 0.45962 0.46011 0.46151 0.46496 0.49352 1.19783 RFO step: Lambda=-3.34820102D-07. 1 2 0.00122216 0.00000071 0.00000096 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.44421 2.80496 2.66807 1.92958 2.25385 2.94675 2.95418 2.82358 2.67674 2.67502 2.08193 2.08339 2.08291 2.69499 2.69162 2.66448 2.06804 2.67084 2.06693 2.66181 2.06650 2.65862 2.06668 2.66074 2.07483 2.66774 2.06589 2.67502 2.07112 2.66993 2.07135 2.06859 2.19094 2.01138 2.02162 1.94944 1.94927 1.84667 1.97859 1.85970 1.87099 2.07828 2.12716 2.07673 1.92348 1.90235 1.95066 1.89440 1.90566 1.88610 2.05877 2.15511 2.06901 2.11139 2.07819 2.09342 2.10820 2.11070 2.06429 2.07244 2.10763 2.10311 2.07391 2.10653 2.10274 2.10722 2.08469 2.09127 2.09544 2.10668 2.08074 2.08013 2.07940 2.12366 2.10562 2.08131 2.09624 2.11631 2.07452 2.09234 2.07275 2.10462 2.10581 3.15150 3.11898 1.20161 -1.03478 -3.06485 -2.32005 1.72675 -0.30333 2.85630 -0.31207 0.09674 -3.07164 0.53386 -2.65678 2.75450 -0.43613 -1.47488 1.61767 1.17193 -0.90531 -2.98888 -1.04881 -3.12605 1.07357 -3.09603 1.10992 -0.97365 3.10141 -0.06048 0.00743 3.12872 -3.10110 0.04083 -0.00851 3.13342 3.11628 -0.02543 0.00011 3.14159 -3.11925 -0.00507 -0.00459 3.10959 -0.00389 3.13422 -3.12501 0.01310 0.00605 -3.13940 -3.13587 0.00186 3.14038 0.00136 0.00226 -3.13676 -3.14145 -0.00243 0.00399 -3.14017 0.00531 -3.14105 -3.13617 0.00067 0.00377 3.13852 -3.11081 0.02393 -0.00613 3.13849 3.14027 0.00170 0.00160 3.14017 -3.13308 0.00549 -0.00012 0.00007 0.00002 0.00000 0.00017 0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00012 0.00001 0.00000 -0.00014 -0.00001 0.00003 0.00016 -0.00016 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00004 0.00004 0.00001 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00002 0.00000 0.00001 -0.00004 -0.00005 -0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 -0.00002 0.00003 -0.00001 -0.00005 -0.00006 -0.00011 -0.00005 0.00001 0.00001 0.00004 0.00002 0.00008 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00004 0.00012 0.00002 0.00013 0.00002 0.00004 0.00001 0.00004 -0.00002 0.00005 0.00002 0.00004 0.00001 0.00002 0.00010 -0.00005 -0.00016 0.00019 0.00001 -0.00003 -0.00009 -0.00007 -0.00002 0.00013 -0.00015 0.00001 0.00011 0.00000 0.00015 -0.00009 -0.00017 0.00000 -0.00012 0.00008 0.00004 -0.00003 0.00011 -0.00008 0.00000 -0.00006 0.00006 0.00012 -0.00008 -0.00005 0.00010 -0.00007 -0.00003 -0.00004 0.00004 0.00000 -0.00001 0.00004 -0.00003 0.00009 0.00010 -0.00019 0.00001 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 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-0.00002 0.00038 0.00033 0.00004 0.00000 -0.00034 -0.00043 0.00002 -0.00008 0.00003 0.00013 -0.00021 -0.00011 0.00003 -0.00003 0.00007 0.00001 0.00006 0.00002 -0.00004 -0.00008 -0.00009 -0.00005 -0.00003 0.00001 -0.00007 -0.00003 -0.00003 0.00001 -0.00005 -0.00001 0.00004 0.00008 0.00004 0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 3.44345 2.80493 2.66795 1.92954 2.25403 2.94687 2.95427 2.82365 2.67668 2.67502 2.08189 2.08338 2.08286 2.69501 2.69166 2.66445 2.06798 2.67068 2.06699 2.66180 2.06655 2.65871 2.06673 2.66067 2.07485 2.66770 2.06590 2.67500 2.07111 2.66988 2.07135 2.06858 2.19115 2.01150 2.02172 1.94996 1.94934 1.84698 1.97797 1.85946 1.87097 2.07876 2.12674 2.07665 1.92339 1.90231 1.95051 1.89457 1.90566 1.88624 2.05884 2.15519 2.06886 2.11136 2.07829 2.09336 2.10822 2.11064 2.06432 2.07268 2.10749 2.10301 2.07412 2.10644 2.10262 2.10733 2.08458 2.09128 2.09550 2.10667 2.08069 2.08032 2.07956 2.12331 2.10561 2.08131 2.09625 2.11635 2.07447 2.09235 2.07271 2.10462 2.10585 3.15164 3.11924 1.20109 -1.03494 -3.06521 -2.31924 1.72791 -0.30236 2.85705 -0.31098 0.09615 -3.07188 0.53323 -2.65777 2.75390 -0.43710 -1.47600 1.61618 1.17089 -0.90648 -2.99009 -1.05011 -3.12748 1.07210 -3.09667 1.10914 -0.97447 3.10099 -0.06067 0.00738 3.12890 -3.10073 0.04115 -0.00849 3.13339 3.11665 -0.02510 0.00015 3.14159 -3.11959 -0.00551 -0.00457 3.10951 -0.00386 3.13435 -3.12521 0.01300 0.00607 -3.13943 -3.13580 0.00188 3.14044 0.00138 0.00222 -3.13684 -3.14154 -0.00248 0.00396 -3.14016 0.00524 -3.14108 -3.13619 0.00067 0.00372 3.13851 -3.11077 0.02402 -0.00609 3.13852 3.14027 0.00169 0.00163 3.14020 -3.13309 0.00548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000034 0.005238 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.683890e-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 R28 R29 R30 R31 R32 1 2 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 16 16 17 17 18 15 4 7 19 10 5 6 10 8 9 20 21 22 13 14 11 23 12 24 15 25 15 26 16 27 17 28 18 29 18 30 31 1.8226 1.4843 1.4119 1.0211 1.1927 1.5594 1.5633 1.4942 1.4165 1.4156 1.1017 1.1025 1.1022 1.4261 1.4243 1.41 1.0944 1.4133 1.0938 1.4086 1.0935 1.4069 1.0936 1.408 1.098 1.4117 1.0932 1.4156 1.096 1.4129 1.0961 1.0947 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 2 2 2 5 5 6 4 4 8 4 4 4 20 20 21 2 2 13 5 5 11 5 5 12 8 8 15 9 9 15 7 7 16 7 7 17 1 1 11 13 13 18 14 14 18 16 16 17 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 19 19 5 6 10 6 10 10 8 9 9 20 21 22 21 22 22 13 14 14 11 23 23 12 24 24 15 25 25 15 26 26 16 27 27 17 28 28 11 12 12 18 29 29 18 30 30 17 31 31 125.5318 115.2436 115.8303 111.6949 111.6851 105.8064 113.3647 106.5528 107.1998 119.0765 121.8772 118.9878 110.2076 108.9968 111.7649 108.5409 109.1863 108.0655 117.9587 123.4785 118.5455 120.9739 119.0716 119.9442 120.791 120.9341 118.275 118.7423 120.7582 120.4991 118.8265 120.6952 120.4779 120.7348 119.4442 119.821 120.0599 120.704 119.2177 119.1825 119.1406 121.6767 120.6429 119.2505 120.106 121.2557 118.8612 119.882 118.76 120.5857 120.6541 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 3 10 4 25 -1 180.5679 -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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 7 19 19 19 4 4 19 19 2 2 6 6 10 10 2 2 2 5 5 5 10 10 10 4 4 9 9 4 4 8 8 2 2 14 14 2 2 13 13 5 5 23 23 5 5 24 24 8 8 25 25 9 9 26 26 7 7 27 27 7 7 28 28 13 13 29 29 14 14 30 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 6 10 5 6 10 13 14 13 14 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 16 27 16 27 17 28 17 28 15 25 15 25 15 26 15 26 1 12 1 12 1 11 1 11 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 68.8471 -59.2885 -175.6032 -132.9291 98.9353 -17.3794 163.6542 -17.8803 5.5428 -175.9917 30.5877 -152.2222 157.8215 -24.9885 -84.5043 92.6858 67.1466 -51.8706 -171.25 -60.0924 -179.1095 61.5111 -177.3893 63.5936 -55.7859 177.6977 -3.4655 0.4255 179.2624 -177.6801 2.3391 -0.4876 179.5316 178.5496 -1.4573 0.0066 179.9997 -178.72 -0.2908 -0.263 178.1663 -0.2228 179.5775 -179.0496 0.7507 0.3465 -179.8745 -179.6722 0.1068 179.9304 0.0779 0.1296 -179.7229 -179.9917 -0.1392 0.2287 -179.9187 0.304 -179.9688 -179.6891 0.0381 0.216 179.8239 -178.2366 1.3713 -0.3511 179.8222 179.924 0.0974 0.0919 179.9185 -179.512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 243.62689999999986 AuxInfo=1/0/N:6,18,16,17,13,14,8,9,11,12,10,5,15,7,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,17.1/rA:31ClNN1CC3CC3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s5;s3s4;s8;s9;s7;s7;s1s11s12;s13;s14;s16s17;s2;s6;s6;s6;s8;s9;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.716048 0.000000 7.201787 3.392686 0.000000 6.037134 1.498961 2.642450 0.000000 4.506339 2.491897 3.405263 1.531114 0.000000 6.819959 2.510362 3.433272 1.537759 2.570242 0.000000 7.014729 1.428755 4.791650 2.544661 3.215180 3.033667 0.000000 3.988917 2.849545 4.011628 2.538923 1.405217 3.840902 3.473085 0.000000 3.989376 3.752992 4.147609 2.550827 1.402513 2.927215 4.294295 2.426565 0.000000 6.592879 2.391874 1.153048 1.489487 2.419385 2.444738 3.743386 3.187479 3.295263 0.000000 2.696022 4.219159 5.121340 3.829294 2.432519 4.978516 4.661398 1.396436 2.806906 4.412319 0.000000 2.694727 4.879451 5.228920 3.837689 2.430932 4.309412 5.306298 2.805697 1.397599 4.491267 2.441174 0.000000 8.299751 2.428705 5.660868 3.767029 4.590663 4.129941 1.414235 4.717534 5.704609 4.740814 5.888799 6.711379 0.000000 6.315081 2.488829 5.600421 3.035592 3.156769 3.288082 1.407382 3.429236 3.901862 4.467875 4.319424 4.706840 2.440999 0.000000 1.725020 5.041999 5.623783 4.312126 2.781331 5.142609 5.435701 2.403243 2.404363 4.924992 1.396540 1.396105 6.768087 4.863899 0.000000 8.875471 3.709232 7.017620 4.943474 5.582758 5.134046 2.427567 5.643269 6.566722 6.052580 6.648113 7.453861 1.393592 2.803245 7.469038 0.000000 7.077759 3.748623 6.970452 4.417373 4.492118 4.490247 2.422141 4.634359 5.097427 5.844137 5.326031 5.737212 2.798054 1.396225 5.821059 2.416176 0.000000 8.338919 4.231872 7.592056 5.214352 5.552203 5.290144 2.806799 5.619015 6.321221 6.525394 6.416661 7.044716 2.426464 2.429913 7.068578 1.399317 1.397496 0.000000 7.608865 1.027001 3.200016 2.113720 3.337435 2.955134 2.061407 3.667344 4.589123 2.441848 5.055996 5.764295 2.517978 3.349021 5.932730 3.907312 4.482705 4.713212 0.000000 6.715729 2.849687 4.472871 2.192266 2.831152 1.099249 2.846403 4.027485 3.012229 3.417199 5.037745 4.265878 3.955272 2.683965 5.111335 4.707412 3.712720 4.614293 3.479572 0.000000 7.886588 2.724159 3.570681 2.195285 3.523742 1.097765 3.208952 4.685346 4.010623 2.753316 5.919867 5.399195 3.982655 3.761756 6.192926 5.016682 4.842910 5.387462 2.811021 1.763713 0.000000 6.771006 3.469954 3.458759 2.201678 2.881079 1.097233 4.098680 4.266901 2.783270 2.679595 5.246334 4.123754 5.226591 4.216773 5.165341 6.214308 5.400299 6.294994 3.875567 1.771509 1.762738 0.000000 4.853270 2.503921 3.996639 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0.000000 9.941834 4.597205 7.808217 5.963991 6.641430 6.328968 3.450070 6.505901 7.763021 6.913403 7.508669 8.629582 2.166040 3.922572 8.498588 1.095989 3.431952 2.182067 4.636238 5.978612 6.136057 7.428517 5.830215 8.149237 7.695920 9.552590 2.489544 5.015292 0.000000 7.166074 4.657951 7.798115 5.146324 5.013353 5.153353 3.442836 5.119753 5.440966 6.615326 5.626787 5.922096 3.909198 2.165223 5.995643 3.430995 1.096113 2.177336 5.495135 4.248720 5.624178 5.956922 5.185358 5.765834 6.061358 6.544205 5.007151 2.474533 4.344084 0.000000 9.198029 5.363347 8.771373 6.382165 6.647604 6.515073 3.953007 6.564892 7.432784 7.681112 7.267844 8.066165 3.446116 3.453217 7.976586 2.186088 2.184384 1.094652 5.850008 5.789254 6.623599 7.514454 6.217970 7.793704 7.496286 8.826153 4.349727 4.342675 2.522307 2.517100 0.000000 0.5208586 0.2347964 0.1835393 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= 207 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 8613 LenP2D= 28356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.95D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1147.59374022892 -1147.65092112826 -0.057180899348 -1147.79209687809 -0.141175749828 -1147.22938453439 0.562712343706 -1147.83708926466 -0.607704730278 -1147.89598546144 -0.058896196776 -1147.89708106576 -0.001095604319 -1147.89717053399 -0.000089468233 -1147.89719886831 -0.000028334319 -1147.89720378472 -0.000004916403 -1147.89754524229 -0.000341457574 -1147.89754585917 -0.000000616883 -1147.89754563083 0.000000228339 -1147.89754592065 -0.000000289815 -1147.89754593765 -0.000000017003 -1147.89754593862 -0.000000000965 -1147.89754593882 -0.000000000202 -1147.89754593883 -0.000000000014 -1147.89754593882 0.000000000008 -1147.89754594 19 1.143847703630e+03 -5.302513208538e+03 1.704937784946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.16637483e-01 -5.74746925e-01 5.94267533e-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 29 30 31 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034221011 -0.029020579 -0.008192564 -0.003896702 0.000900634 0.007176752 0.034754854 0.082189393 -0.014945505 -0.006356237 0.006688973 -0.008014723 -0.002366751 0.001406339 0.001083904 -0.002406324 -0.002109832 0.013256468 0.009240735 0.016957171 -0.008153158 -0.004454051 0.003828301 -0.008295831 -0.000814584 0.002769502 0.007112441 -0.035572254 -0.079193169 0.013433773 -0.001970694 0.000841321 -0.006448750 0.002163971 -0.000450415 0.006362940 0.002032509 0.000596254 0.000042618 0.006450564 -0.001663291 0.003290004 -0.015619616 0.013432564 0.004608228 -0.010398066 0.001462378 -0.003645128 0.001983578 -0.008303008 0.004535344 -0.006962715 -0.009254634 -0.000198196 0.001373604 -0.001310417 -0.001525265 0.000030485 -0.002749414 -0.001554274 -0.002115437 0.003942295 -0.003216082 0.003190649 0.001953288 0.001677479 -0.001556827 0.000384791 0.001900241 -0.000030836 -0.000125663 0.001801731 0.000906428 -0.001186215 -0.001920243 0.002016116 -0.001302634 0.001551579 -0.000621462 0.006777210 -0.002355373 0.002816127 -0.000496673 0.000569715 -0.003696635 0.000711631 -0.001320354 0.001342342 -0.003190816 0.001518809 -0.003683783 -0.004485284 -0.000136580 0.082189393 0.014721918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1147.90967497670 -1147.90971502823 -0.000040051530 -1147.90971464436 0.000000383868 -1147.90971515793 -0.000000513572 -1147.90971525904 -0.000000101109 -1147.90971527486 -0.000000015817 -1147.90971527591 -0.000000001049 -1147.90971527599 -0.000000000084 -1147.90971527599 -0.000000000004 -1147.90971528 9 1.142987794548e+03 -5.264249864795e+03 1.686293605140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711041 -14.033408 -14.031501 -10.016430 -9.980085 -9.963663 -9.957625 -9.944559 -9.934517 -9.934143 -9.932719 -9.928540 -9.916886 -9.909491 -9.908433 -9.907824 -9.904798 -9.900115 -9.190042 -7.015814 -7.002115 -7.001682 -0.886301 -0.850267 -0.822265 -0.784771 -0.769080 -0.735143 -0.704293 -0.679106 -0.677567 -0.664524 -0.617621 -0.576914 -0.566157 -0.555519 -0.539932 -0.508749 -0.487483 -0.475227 -0.445919 -0.439122 -0.432078 -0.417296 -0.408192 -0.401417 -0.392587 -0.385593 -0.379388 -0.375386 -0.363830 -0.361022 -0.345024 -0.340697 -0.330741 -0.323965 -0.316644 -0.313052 -0.308083 -0.304410 -0.294676 -0.276747 -0.270984 -0.252434 -0.232415 -0.227700 -0.183360 -0.070184 -0.065340 -0.039930 -0.032614 -0.030396 -0.022128 -0.014778 0.031096 0.072875 0.073433 0.083384 0.092036 0.095363 0.108056 0.112365 0.127094 0.130360 0.134848 0.136163 0.138240 0.147739 0.154205 0.156256 0.159959 0.179089 0.184535 0.191037 0.200392 0.214050 0.220006 0.227202 0.235306 0.252791 0.254148 0.262525 0.264204 0.281413 0.283889 0.291830 0.295556 0.305184 0.310031 0.314497 0.322105 0.334288 0.338510 0.348112 0.348570 0.353448 0.359196 0.369616 0.371160 0.374699 0.383434 0.385980 0.394816 0.401013 0.407873 0.411063 0.414322 0.420821 0.422505 0.439228 0.440413 0.450248 0.465946 0.473005 0.481205 0.486452 0.499634 0.507874 0.520130 0.556531 0.568002 0.578860 0.591383 0.603656 0.611268 0.614776 0.623315 0.640558 0.644443 0.653382 0.664746 0.682420 0.692069 0.697915 0.702446 0.719233 0.738000 0.746386 0.788946 0.804368 0.849514 0.860480 0.879635 0.898298 0.908912 0.915259 0.931487 0.955666 0.965570 0.977725 0.991087 1.003219 1.018353 1.034162 1.059920 1.092744 1.097960 1.118803 1.135662 1.159307 1.185293 1.195583 1.205201 1.254299 1.277861 1.306049 1.332557 1.336398 1.388193 1.470757 1.505130 1.590703 5.867427 5.898949 5.902715 8.797377 22.269721 22.310409 22.486480 22.542353 22.550126 22.553364 22.557780 22.597529 22.629834 22.633501 22.653974 22.671129 22.688398 22.762262 22.773887 31.468648 31.557788 217.698909 137.016891 22.047765 22.045892 15.960343 15.956509 15.947227 15.957239 15.954780 15.954501 15.954456 15.954558 15.954177 15.955545 15.956095 15.955859 15.955041 15.954734 15.956205 21.398105 20.479069 20.497519 20.497654 1.772694 2.212438 1.838976 1.897747 1.875256 1.757870 1.613957 1.695961 1.826164 1.591380 1.601977 1.454957 1.483645 1.542906 1.538122 1.331845 1.304023 1.279532 1.328520 1.346843 1.572788 1.367715 1.366276 1.209846 1.302335 1.406823 1.206529 1.126142 1.254936 1.308927 1.434680 1.301844 1.366869 1.482254 1.825313 1.484025 1.480692 1.422520 1.752667 2.321309 1.379265 1.147398 1.649255 1.200817 1.517691 1.615865 1.389873 1.392008 1.841960 1.605714 2.644161 1.806934 1.406073 1.452445 1.561172 1.314826 1.246009 1.553260 1.327226 1.542006 1.310813 1.296651 1.224613 1.226934 1.430735 1.347936 1.482692 1.335976 1.328194 1.334520 1.343224 1.062572 1.641461 1.298851 1.536823 1.175621 1.328604 1.555125 1.578175 1.289662 1.261818 1.499104 1.287247 1.343769 1.437135 1.496802 1.706880 1.560289 1.694332 1.457809 1.783246 1.735829 1.787045 1.888960 1.705629 1.665507 1.713283 1.845121 1.738776 1.909147 1.848924 1.994811 1.720198 1.777574 1.680822 1.931056 1.823037 1.947791 1.924739 1.894569 1.843111 1.906152 2.077116 1.672185 2.072257 2.298649 2.309558 2.079160 2.198785 2.142433 2.574311 2.625287 2.420173 2.579376 2.764683 2.004749 2.578650 2.233694 2.191475 2.408383 2.604095 2.546303 2.372485 2.592853 2.373687 2.598925 3.066492 3.511293 3.012230 2.865294 2.837729 3.076558 2.893266 2.878769 3.025847 2.746877 2.973927 3.028469 2.814455 3.054334 3.090112 2.959868 3.236500 3.015377 2.871641 2.766731 2.606784 2.926966 2.578448 2.689957 2.738402 2.933271 2.799143 3.524598 3.336144 2.775393 2.818489 3.050637 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-0.18312 -0.25329 -0.29869 0.22229 -0.18804 0.25558 -0.48389 -0.09271 0.05588 -0.54926 0.01360 0.09347 -0.12558 -0.39939 0.30191 0.69478 0.39613 0.95719 0.47909 0.18502 -0.61638 0.33389 0.09331 0.29939 0.34165 0.72191 -0.54475 2.16224 -1.46561 -1.82450 -0.58041 0.49352 -0.12068 1.84993 1.01977 0.51755 1.24262 1.33393 0.79343 -1.47983 -0.98126 -0.00344 0.00001 0.00420 0.00006 -0.04298 -0.06011 -0.03107 -0.12001 0.02868 0.07904 0.00481 -0.01599 -0.00078 -0.00211 -0.04090 -0.01840 0.00960 0.02204 -0.04692 -0.00404 -0.03206 0.00020 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97462 1.01036 1.08870 0.92749 1.79078 1.79440 1.80231 0.22840 0.22827 0.22730 0.76927 0.81362 0.91829 0.74018 0.81685 0.94833 1.15910 0.83114 0.80646 0.79280 1.00940 0.98480 1.11870 0.25056 0.18327 0.37290 1.16046 0.82958 0.95623 0.75522 0.84759 1.02621 0.82738 0.20443 0.16448 0.21345 1.17440 0.81385 0.73413 0.55967 0.83368 0.84200 0.87906 0.02285 0.00700 -0.03922 1.17440 0.81392 0.75074 0.43142 0.85023 0.81423 0.91776 -0.00905 0.07746 -0.23695 1.17423 0.81426 0.72382 0.73574 0.92748 0.94621 0.83909 0.20443 0.23662 0.12455 1.17442 0.81410 0.76869 0.29599 0.86914 0.85833 0.83835 -0.08658 -0.07445 0.07535 1.17438 0.81401 0.75400 0.55491 0.87568 0.81432 0.92433 0.13182 0.15381 0.13888 1.17437 0.81402 0.75079 0.56517 0.85928 0.82230 0.93667 0.08089 0.17583 0.18884 1.17465 0.81358 0.78208 0.36273 0.80774 0.91375 0.78563 0.22815 0.13490 0.23822 1.17438 0.81407 0.75295 0.53610 0.85535 0.82836 0.93407 0.03943 0.15497 0.12542 1.17437 0.81407 0.75209 0.53549 0.88047 0.82762 0.91030 0.15449 0.15395 0.01206 1.17432 0.81414 0.74482 0.55163 0.87854 0.91740 0.83588 0.11350 0.19156 0.23309 1.17431 0.81413 0.74886 0.50681 0.91644 0.88388 0.83763 0.15374 0.04720 0.25177 1.17452 0.81397 0.75169 0.65811 0.79314 0.79397 0.94216 0.05775 0.13353 -0.00157 1.17443 0.81415 0.75718 0.51761 0.90082 0.89633 0.80290 0.14937 -0.02028 0.20285 1.17442 0.81411 0.75495 0.53990 0.88536 0.91519 0.79968 0.01797 0.14850 0.19733 1.17438 0.81421 0.75068 0.53058 0.89294 0.90771 0.81432 0.10279 0.10246 0.17979 0.49672 0.19610 0.50898 0.23423 0.50853 0.24895 0.51101 0.26344 0.51098 0.21218 0.51585 0.24752 0.51098 0.22998 0.51118 0.23226 0.51556 0.26628 0.51698 0.23191 0.51619 0.25911 0.51643 0.25992 0.51567 0.25520 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 29 30 31 Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.047030 -0.509125 0.014965 0.172588 0.415817 -0.726431 0.466660 -0.336150 -0.368142 -0.241438 -0.215085 -0.214923 -0.454889 -0.334783 -0.117271 -0.195354 -0.247408 -0.269865 0.307176 0.256793 0.242517 0.225555 0.276839 0.236622 0.259049 0.256560 0.218165 0.251110 0.224702 0.223649 0.229129 0.00000 -8.75952420e-01 -4.31923726e-01 5.51276197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2264 -1.0978 1.4012 2.8506 -116.2000 -126.4348 -104.1511 -4.5504 6.9429 -0.9305 -0.6047 -10.8395 11.4442 -4.5504 6.9429 -0.9305 -132.5468 -21.9763 15.7022 -78.8194 22.7623 -2.4041 -8.9362 24.7756 9.5977 3.3171 -5066.8934 -2470.2177 -700.6813 298.9677 143.7433 157.4056 -195.3966 -38.1835 -164.8531 -1199.3251 -923.8127 -469.2790 -77.3240 -8.1845 39.9711 0 -1147.9097153 9.278E-9 4.106E-5 -0.4495767,-8.05888,8.5084568,-3.3830799,5.1618951,-0.6917908 C01 [X(C15H13Cl1N2)] -0.8759524 -0.4319237 0.5512762 @ -0.000084871 0.000082124 0.000030946 -0.000079911 -0.000002942 0.000016340 0.000039612 0.000158750 -0.000039991 -0.000045396 0.000036163 -0.000064467 0.000003153 -0.000013643 -0.000023185 0.000005525 -0.000049371 0.000085120 0.000033533 0.000046531 -0.000033345 0.000010787 -0.000014329 -0.000017122 0.000011672 0.000013415 -0.000004737 0.000013113 -0.000135060 0.000047407 0.000001470 0.000020396 0.000056680 -0.000060806 0.000056127 0.000006508 -0.000021627 -0.000059405 0.000009719 -0.000029661 -0.000033664 0.000013398 0.000140209 -0.000122936 -0.000076324 -0.000000948 0.000006213 0.000005790 -0.000004441 0.000007670 -0.000003881 0.000010163 -0.000013811 0.000006093 -0.000000932 -0.000000859 -0.000004757 0.000009914 0.000016938 -0.000008506 0.000010602 0.000004374 -0.000019572 0.000017340 -0.000012776 -0.000028771 0.000016355 -0.000002138 0.000014590 -0.000017602 0.000025799 0.000027494 -0.000000112 0.000000648 -0.000003326 0.000005582 0.000004951 0.000003144 0.000004977 -0.000001261 -0.000003126 -0.000002857 -0.000008140 -0.000006032 0.000004081 -0.000008571 0.000003541 0.000006272 0.000002119 0.000006288 0.000004802 -0.000003311 0.000004085 243.62689999999986 AuxInfo=1/0/N:6,18,16,17,13,14,8,9,11,12,10,5,15,7,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,17.1/rA:31ClNN1CC3CC3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s5;s3s4;s8;s9;s7;s7;s1s11s12;s13;s14;s16s17;s2;s6;s6;s6;s8;s9;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000291082 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 0 1 AuxInfo=1/0/N:6,18,16,17,13,14,8,9,11,12,10,5,15,7,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,17.1/rA:31ClNN1CC3CC3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s5;s3s4;s8;s9;s7;s7;s1s11s12;s13;s14;s16s17;s2;s6;s6;s6;s8;s9;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26062.inp" -scrdir="/scratch/" chk=000291082-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 000291082 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000247 0.000066 0.054891 0.018986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.784202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.0587189478 214 496 214 67 67 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 31 31 31 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 0 0 0 243.62689999999986 AuxInfo=1/0/N:6,18,16,17,13,14,8,9,11,12,10,5,15,7,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,17.1/rA:31ClNN1CC3CC3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s5;s3s4;s8;s9;s7;s7;s1s11s12;s13;s14;s16s17;s2;s6;s6;s6;s8;s9;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.881032 0.000000 7.362262 3.414902 0.000000 6.197214 1.484320 2.686695 0.000000 4.638979 2.519132 3.469049 1.559355 0.000000 7.001945 2.522276 3.475612 1.563285 2.609398 0.000000 7.152483 1.411879 4.820252 2.575352 3.243415 3.167682 0.000000 4.104524 2.883592 4.085937 2.566087 1.416470 3.886642 3.431386 0.000000 4.106744 3.799377 4.211762 2.601310 1.415561 2.990637 4.385610 2.440007 0.000000 6.738863 2.375706 1.192685 1.494174 2.447803 2.461268 3.746345 3.223569 3.335382 0.000000 2.794546 4.272332 5.197534 3.875669 2.459704 5.046408 4.646859 1.409982 2.828295 4.458142 0.000000 2.792574 4.943118 5.300067 3.900909 2.459612 4.390127 5.396306 2.825647 1.413348 4.542383 2.458588 0.000000 8.357393 2.432130 5.686705 3.824659 4.606631 4.354834 1.426126 4.607945 5.801844 4.755578 5.784221 6.781994 0.000000 6.561041 2.498157 5.676595 3.082832 3.242729 3.370098 1.424342 3.484139 4.045053 4.508493 4.416643 4.874897 2.450289 0.000000 1.822600 5.109660 5.699650 4.374732 2.816384 5.226008 5.483550 2.425322 2.427826 4.978163 1.408568 1.406883 6.754378 5.014928 0.000000 8.953535 3.731004 7.066597 5.023762 5.627084 5.383322 2.463481 5.552762 6.703138 6.090882 6.558220 7.564928 1.408004 2.826635 7.483168 0.000000 7.319653 3.771817 7.058865 4.487074 4.585450 4.625137 2.456839 4.670025 5.267202 5.900975 5.401178 5.928833 2.813132 1.411706 5.973280 2.434045 0.000000 8.498581 4.268812 7.677060 5.306930 5.634123 5.508843 2.858357 5.594531 6.492647 6.589435 6.407106 7.210597 2.453165 2.461481 7.156435 1.415562 1.412867 0.000000 7.657548 1.021088 3.178346 2.130388 3.317566 3.101139 2.071787 3.575313 4.618846 2.408197 4.972511 5.776067 2.550383 3.378939 5.898294 3.954869 4.528373 4.775220 0.000000 6.915186 2.841698 4.515030 2.201695 2.864849 1.101712 2.982381 4.061120 3.092547 3.427264 5.105140 4.369452 4.191237 2.757652 5.209034 4.980412 3.856022 4.855464 3.607002 0.000000 8.059482 2.705092 3.551643 2.186634 3.546046 1.102483 3.342983 4.709267 4.068426 2.718272 5.968580 5.475362 4.248801 3.829583 6.264663 5.308425 4.977580 5.629606 2.972361 1.789327 0.000000 6.926924 3.477626 3.495407 2.221850 2.899879 1.102230 4.225818 4.296212 2.821907 2.696038 5.294652 4.180282 5.448041 4.309340 5.225199 6.473145 5.552944 6.531017 4.002117 1.796342 1.784390 0.000000 4.968379 2.510831 4.075480 2.737242 2.170353 4.207755 3.040740 1.094361 3.428666 3.273954 2.173961 3.919899 3.976498 3.435570 3.420848 4.973783 4.557012 5.233446 3.009345 4.434772 4.832848 4.802816 0.000000 4.950918 4.176517 4.311330 2.828144 2.189055 2.642010 4.777292 3.440713 1.093772 3.488772 3.921841 2.158349 6.189562 4.427163 3.410673 7.089814 5.627141 6.864656 4.954435 2.757142 3.695138 2.141753 4.344471 0.000000 2.925168 4.905748 5.912210 4.747477 3.452670 6.014657 5.180277 2.181966 3.921819 5.253558 1.093545 3.446783 6.141869 5.003019 2.177939 6.826750 5.833216 6.703730 5.512806 6.062290 6.880001 6.333164 2.515542 5.015310 0.000000 2.922179 5.916038 6.068321 4.783725 3.452539 5.023291 6.337407 3.919267 2.184415 5.377873 3.446993 1.093641 7.740427 5.708788 2.176274 8.472390 6.681602 8.021009 6.757082 4.944409 6.112320 4.630608 5.013527 2.489850 4.346033 0.000000 8.975986 2.643998 5.464608 4.100118 5.063485 4.726877 2.186043 5.035051 6.349889 4.710948 6.283482 7.388323 1.097955 3.446188 7.339099 2.173830 3.911077 3.445167 2.314620 4.789440 4.443763 5.793636 4.268033 6.727084 6.596891 8.380917 0.000000 5.724040 2.771587 5.472543 2.804339 2.586021 3.008956 2.194088 3.028959 3.108846 4.284526 3.820593 3.884548 3.450205 1.093220 4.171501 3.919341 2.166728 3.441916 3.773539 2.326833 3.743670 3.754318 3.326388 3.486716 4.560681 4.658375 4.362817 0.000000 9.941834 4.597204 7.808217 5.963990 6.641429 6.328968 3.450070 6.505900 7.763021 6.913403 7.508669 8.629582 2.166040 3.922573 8.498587 1.095989 3.431952 2.182068 4.636238 5.978612 6.136056 7.428517 5.830214 8.149237 7.695920 9.552590 2.489544 5.015292 0.000000 7.166074 4.657951 7.798116 5.146325 5.013353 5.153353 3.442837 5.119754 5.440967 6.615327 5.626788 5.922096 3.909198 2.165224 5.995643 3.430995 1.096113 2.177336 5.495135 4.248720 5.624178 5.956922 5.185358 5.765834 6.061359 6.544206 5.007151 2.474533 4.344085 0.000000 9.198030 5.363347 8.771373 6.382165 6.647604 6.515074 3.953007 6.564892 7.432785 7.681112 7.267844 8.066165 3.446116 3.453217 7.976586 2.186088 2.184384 1.094652 5.850009 5.789255 6.623599 7.514454 6.217969 7.793704 7.496286 8.826153 4.349727 4.342675 2.522307 2.517100 0.000000 C15H13ClN2 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 0 0 0 243.62689999999986 AuxInfo=1/0/N:6,18,16,17,13,14,8,9,11,12,10,5,15,7,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,17.1/rA:31ClNN1CC3CC3C3C3C2C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s5;s5;s3s4;s8;s9;s7;s7;s1s11s12;s13;s14;s16s17;s2;s6;s6;s6;s8;s9;s11;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5208586 0.2347964 0.1835393 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= 9591 NPrTT= 48621 LenC2= 8613 LenP2D= 28356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.95D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1147.62314721131 -1147.65742747888 -0.034280267569 -1147.76821751203 -0.110790033151 -1147.38639886888 0.381818643152 -1147.88023898291 -0.493840114038 -1147.90768750888 -0.027448525967 -1147.90945645270 -0.001768943821 -1147.90957778535 -0.000121332645 -1147.90959742785 -0.000019642502 -1147.90960431302 -0.000006885170 -1147.90970187560 -0.000097562577 -1147.90970221080 -0.000000335202 -1147.90970199363 0.000000217165 -1147.90970236755 -0.000000373911 -1147.90970241467 -0.000000047121 -1147.90970241541 -0.000000000745 -1147.90970241583 -0.000000000417 -1147.90970241579 0.000000000035 -1147.90970241580 -0.000000000002 -1147.90970242 19 1.142987729695e+03 -5.264249682618e+03 1.686293531559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604857. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 3.61D+02 8.87D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.07D+02 1.37D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 5.94D-01 1.04D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 6.91D-04 3.11D-03. 71 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.63D-07 3.73D-05. 12 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 1.89D-11 3.22D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.81D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 458 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.617 -2.250 183.822 16.226 -5.623 135.585 361.159 -11.907 350.160 49.434 -25.085 274.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2231.900S 2018-04-11T17:28:06.000+02:00 -100.71104 -14.03341 -14.03150 -10.01643 -9.98008 -9.96367 -9.95762 -9.94456 -9.93452 -9.93414 -9.93271 -9.92854 -9.91689 -9.90950 -9.90844 -9.90782 -9.90480 -9.90012 -9.19004 -7.01581 -7.00211 -7.00168 -0.88630 -0.85027 -0.82226 -0.78477 -0.76908 -0.73515 -0.70429 -0.67910 -0.67757 -0.66453 -0.61763 -0.57691 -0.56616 -0.55552 -0.53993 -0.50875 -0.48749 -0.47523 -0.44592 -0.43913 -0.43208 -0.41730 -0.40819 -0.40142 -0.39258 -0.38559 -0.37939 -0.37539 -0.36383 -0.36103 -0.34502 -0.34070 -0.33074 -0.32397 -0.31665 -0.31305 -0.30809 -0.30441 -0.29467 -0.27674 -0.27098 -0.25243 -0.23241 -0.22770 -0.18336 -0.07017 -0.06534 -0.03993 -0.03262 -0.03040 -0.02213 -0.01478 0.03110 0.07287 0.07343 0.08338 0.09203 0.09536 0.10806 0.11237 0.12709 0.13035 0.13484 0.13617 0.13824 0.14774 0.15420 0.15626 0.15995 0.17909 0.18456 0.19108 0.20039 0.21406 0.22001 0.22720 0.23532 0.25280 0.25414 0.26249 0.26419 0.28140 0.28387 0.29183 0.29554 0.30518 0.31004 0.31448 0.32209 0.33428 0.33851 0.34811 0.34856 0.35345 0.35920 0.36961 0.37114 0.37470 0.38342 0.38598 0.39481 0.40102 0.40787 0.41108 0.41432 0.42083 0.42249 0.43923 0.44039 0.45027 0.46595 0.47301 0.48118 0.48645 0.49963 0.50782 0.52013 0.55651 0.56798 0.57886 0.59137 0.60363 0.61128 0.61478 0.62331 0.64060 0.64444 0.65342 0.66474 0.68241 0.69205 0.69791 0.70240 0.71924 0.73797 0.74635 0.78893 0.80435 0.84950 0.86047 0.87960 0.89830 0.90891 0.91525 0.93151 0.95566 0.96557 0.97771 0.99105 1.00323 1.01836 1.03415 1.05992 1.09275 1.09796 1.11881 1.13565 1.15929 1.18529 1.19561 1.20520 1.25432 1.27787 1.30603 1.33256 1.33639 1.38819 1.47075 1.50514 1.59069 5.86745 5.89895 5.90272 8.79737 22.26972 22.31041 22.48648 22.54235 22.55013 22.55336 22.55778 22.59752 22.62983 22.63350 22.65397 22.67113 22.68840 22.76226 22.77388 31.46864 31.55779 217.69891 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 29 30 31 Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.047049 -0.509080 0.014981 0.172400 0.415845 -0.726390 0.466749 -0.336060 -0.368133 -0.241434 -0.215164 -0.214890 -0.454954 -0.334888 -0.117261 -0.195397 -0.247383 -0.269861 0.307168 0.256805 0.242503 0.225556 0.276845 0.236631 0.259068 0.256543 0.218197 0.251152 0.224716 0.223647 0.229137 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N C C C C C C C C C C C C C C C -0.047049 -0.201911 0.014981 0.172400 0.415845 -0.001525 0.466749 -0.059215 -0.131503 -0.241434 0.043903 0.041653 -0.236758 -0.083736 -0.117261 0.029320 -0.023736 -0.040724 0.00000 -7.95393598e-01 -4.07913699e-01 6.77383889e-01 2.16616930e+02 -2.25013879e+00 1.83821509e+02 1.62264038e+01 -5.62293605e+00 1.35584918e+02 -8.7519 -0.0021 -0.0004 0.0009 5.3937 10.5582 27.1670 37.5705 54.2958 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 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|A|A|A|A|A|A|A|A|A 27.1004 37.4333 54.2710 76.5096 97.9173 132.6550 148.9255 188.7892 200.6399 227.2770 245.4921 276.8288 297.9947 331.2722 378.7047 400.3373 408.3960 410.6780 423.1526 435.8842 479.1755 513.5675 529.5359 578.0261 606.6274 610.7899 624.8157 633.6965 695.5227 719.6540 730.4755 755.2655 813.5674 826.3576 829.9711 840.2520 879.6521 887.0540 941.9030 957.2247 961.1352 979.0570 979.2949 981.9960 998.0898 1027.6801 1054.4271 1076.3598 1083.1567 1102.0332 1131.6402 1153.6904 1171.5908 1183.6627 1193.5713 1201.1133 1281.4936 1294.6285 1325.9207 1367.2912 1379.4774 1385.5452 1393.2465 1431.8976 1466.0389 1470.5365 1479.3638 1488.3243 1502.6718 1586.3613 1593.8269 1596.6227 1619.7958 2186.9438 3008.0929 3107.9892 3109.6289 3119.2194 3129.2856 3140.6046 3153.2572 3156.4075 3161.0872 3172.2057 3173.5443 3177.5782 3546.9759 5.7061 4.2653 5.3162 5.2680 6.9179 8.3592 5.6852 4.5157 2.7855 1.5188 4.4464 4.0733 4.0590 3.9175 5.2604 2.4241 2.9871 3.0405 1.6651 5.5256 4.3323 3.1197 3.5196 5.5306 6.5957 6.0551 6.9842 5.0652 1.9528 3.9871 5.6349 1.7387 2.4655 1.2614 1.6347 1.5586 2.0989 1.5444 2.1874 1.4007 1.3719 1.3625 2.1883 2.0438 4.2873 2.1825 2.9950 2.7563 1.7700 1.6731 1.8802 2.5682 1.0534 1.2486 1.1365 2.4391 2.4001 1.2726 1.4844 5.9306 4.3225 1.4884 2.2425 2.2525 1.0853 1.6768 1.2771 2.1908 1.7324 7.6428 5.1553 5.7501 6.2424 12.6629 1.0346 1.1007 1.0880 1.1012 1.0862 1.0929 1.0886 1.0879 1.0947 1.0991 1.0961 1.0972 1.0771 0.0025 0.0035 0.0092 0.0182 0.0391 0.0867 0.0743 0.0948 0.0661 0.0462 0.1579 0.1839 0.2124 0.2533 0.4445 0.2289 0.2935 0.3021 0.1757 0.6185 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