Gaussian 09 GINC-KIMIK2076 CBGUSER 000210178 EM64L-G09RevD.01 11-Nov-2017 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 192.1298999999999 1 1 AuxInfo=1/0/N:6,7,8,12,13,14,15,5,9,11,10,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.4,14.1/rA:32OO1N4N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2;s10;s11;s11;s4s12;s4s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24334.inp" -scrdir="/scratch/" chk=000210178.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 000210178 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 16 16 14 14 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 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 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 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 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 9 10 10 5 6 7 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 11 12 13 14 29 15 30 31 32 1.4443 1.3956 1.2114 1.5302 1.5125 1.5163 1.5086 1.3562 1.3565 1.5337 1.1224 1.1175 1.1058 1.1079 1.1086 1.107 1.1079 1.1062 1.1051 1.1193 1.1052 1.1129 1.108 1.4772 1.4028 1.4012 1.4067 1.0922 1.4066 1.091 1.1005 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 9 5 5 5 6 6 7 14 3 3 3 9 9 16 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 5 5 27 1 1 2 10 10 12 11 11 14 11 11 15 4 4 12 4 4 13 1 3 3 3 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 6 7 8 7 8 8 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 27 28 27 28 28 2 11 11 12 13 13 14 29 29 15 30 30 12 31 31 13 32 32 117.9926 110.3967 108.1853 111.0015 108.8409 109.5194 108.8452 118.5881 115.4809 109.2881 108.7189 108.1504 109.3766 105.3479 111.9555 111.694 111.7711 107.1619 107.5759 106.3709 111.7863 111.6325 112.0842 106.6821 107.4639 106.8747 112.1099 112.0415 112.1111 106.131 107.4675 106.596 108.2475 101.968 110.4599 111.2745 114.6206 109.5251 119.0601 110.8711 130.062 118.1443 121.8705 119.9828 118.0558 121.0821 120.8607 118.0574 121.0859 120.8557 122.64 116.1423 121.2176 122.6747 116.0724 121.2527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 10 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 15 15 14 14 3 3 3 16 16 16 17 17 17 1 1 2 2 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 10 10 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 8 8 8 8 8 8 8 8 8 14 14 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 27 28 2 11 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 31 13 32 1 27 28 1 27 28 1 27 28 12 13 12 13 14 29 14 29 15 30 15 30 4 31 4 31 4 32 4 32 -103.0395 139.546 23.2036 7.4258 -173.4294 54.7509 176.9174 -68.5843 173.7505 -64.083 50.4152 -66.8895 55.277 169.7753 54.8327 175.0161 -65.9372 -63.7677 56.4158 175.4625 177.346 -62.4706 56.5762 59.1705 178.5819 -61.5565 179.1507 -61.4379 58.4238 -61.5414 57.87 177.7316 -58.3968 60.8135 -179.3785 179.4509 -61.3388 58.4692 60.5672 179.7775 -60.4145 0.2378 -179.6478 -0.2202 179.6522 117.482 -131.2525 -6.2951 -5.2904 105.9751 -129.0674 -119.5303 -8.2648 116.6927 -177.3033 3.2604 1.72 -177.7162 -179.7602 -0.1794 -0.3129 179.2679 179.7552 0.118 0.3291 -179.3081 0.0264 179.9063 -179.5554 0.3245 -0.0609 -179.9268 179.5772 -0.2887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7004 LenP2D= 23091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.48D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00251 0.00263 0.00467 0.00795 0.00976 0.01079 0.01750 0.02022 0.02027 0.02036 0.02051 0.02071 0.02095 0.02105 0.02210 0.03546 0.04391 0.04561 0.04998 0.05093 0.05212 0.05679 0.05755 0.05795 0.05819 0.05850 0.05978 0.06009 0.07006 0.09403 0.11688 0.12688 0.13815 0.14291 0.14776 0.15185 0.15851 0.15955 0.15994 0.15999 0.16000 0.16001 0.16003 0.16010 0.16039 0.16047 0.16082 0.16371 0.22000 0.22735 0.22996 0.23493 0.24307 0.24640 0.25106 0.27783 0.28741 0.29218 0.30513 0.30988 0.31384 0.31552 0.31728 0.32211 0.32673 0.32808 0.32822 0.32871 0.32892 0.32984 0.33016 0.33101 0.33170 0.33537 0.33655 0.34250 0.34583 0.34733 0.35201 0.37886 0.40953 0.43061 0.43288 0.44736 0.45177 0.51320 0.52970 0.62580 0.86895 RFO step: Lambda=-5.46424726D-07. 1 2 3 0.00132089 0.00000165 0.00000000 0.00000093 0.00000051 0.00000051 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 A54 A55 A56 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 D74 2.79549 2.67624 2.37831 2.93566 2.89383 2.89468 2.89350 2.58456 2.58373 2.89594 2.08558 2.08834 2.08104 2.08052 2.07978 2.08063 2.07933 2.07995 2.07930 2.07248 2.08044 2.08527 2.08383 2.79897 2.68328 2.68213 2.66778 2.06724 2.66959 2.06454 2.06859 2.06892 2.03402 1.94194 1.86668 1.94701 1.90669 1.90653 1.89373 2.05191 2.06742 1.85671 1.84082 1.92354 1.87678 1.89126 1.90382 1.89054 1.90200 1.91355 1.93644 1.91681 1.90573 1.90183 1.90748 1.91518 1.91925 1.91421 1.90547 1.90625 1.89101 1.93375 1.91872 1.90807 1.98588 1.82129 1.91836 1.85613 1.97322 1.89974 2.11291 1.96544 2.20460 2.06711 2.13825 2.07780 2.06592 2.10258 2.11466 2.06293 2.11231 2.10792 2.15252 2.02063 2.11003 2.15529 2.01940 2.10849 -1.90596 2.36164 0.32705 0.23504 -2.92800 0.85034 3.02628 -1.25042 2.93139 -1.17586 0.83063 -1.28361 0.89232 2.89882 0.91879 3.00068 -1.19773 -1.13822 0.94367 3.02845 3.07598 -1.12532 0.95946 0.99194 3.08359 -1.10808 3.09563 -1.09590 0.99561 -1.11060 0.98105 3.07257 -0.91074 1.20612 -3.00010 -3.06493 -0.94807 1.12890 1.14120 -3.02513 -0.94816 0.00347 -3.13600 -0.00262 3.13580 1.39716 -2.89105 -0.80731 -0.74566 1.24931 -2.95013 -2.80385 -0.80887 1.27487 -3.09022 0.05953 0.02857 -3.10487 -3.13729 -0.00401 -0.00356 3.12972 3.13773 0.00427 0.00434 -3.12913 -0.00041 3.13895 -3.13363 0.00573 -0.00126 -3.13952 3.13222 -0.00604 -0.00009 -0.00031 0.00015 -0.00009 0.00005 0.00001 0.00006 -0.00001 -0.00001 -0.00009 0.00003 0.00001 0.00000 0.00001 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00006 -0.00004 -0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00026 0.00009 0.00008 0.00008 0.00006 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00001 0.00005 0.00009 -0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00012 0.00005 0.00005 0.00005 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00008 -0.00009 -0.00005 0.00003 0.00001 -0.00004 -0.00006 -0.00002 -0.00002 0.00006 0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00006 0.00000 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00016 0.00007 -0.00004 0.00006 -0.00001 0.00002 -0.00010 0.00002 0.00016 0.00005 0.00002 0.00001 -0.00020 -0.00005 0.00000 0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00005 0.00000 -0.00002 0.00004 0.00007 -0.00004 -0.00006 0.00026 -0.00019 0.00004 -0.00010 -0.00005 0.00001 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0.00006 -0.00088 -0.00013 -0.00023 0.00030 0.00037 0.00030 0.00014 0.00020 0.00013 0.00057 0.00064 0.00057 -0.00149 -0.00143 -0.00146 -0.00122 -0.00115 -0.00118 -0.00154 -0.00147 -0.00150 0.00108 0.00126 0.00119 0.00081 0.00099 0.00092 0.00098 0.00116 0.00109 -0.00001 0.00003 0.00005 0.00002 0.00027 -0.00003 -0.00026 -0.00048 -0.00079 -0.00101 -0.00027 -0.00058 -0.00080 -0.00129 -0.00145 -0.00130 -0.00146 -0.00013 -0.00007 0.00003 0.00008 0.00017 0.00016 0.00001 0.00000 -0.00003 -0.00007 -0.00008 -0.00012 -0.00004 -0.00001 -0.00004 0.00000 2.79524 2.67531 2.37845 2.93540 2.89396 2.89474 2.89378 2.58453 2.58369 2.89586 2.08569 2.08844 2.08104 2.08057 2.07989 2.08070 2.07936 2.07996 2.07927 2.07251 2.08051 2.08534 2.08384 2.79875 2.68314 2.68202 2.66770 2.06722 2.66952 2.06456 2.06862 2.06895 2.03475 1.94213 1.86667 1.94720 1.90678 1.90638 1.89340 2.05194 2.06727 1.85708 1.84069 1.92394 1.87643 1.89107 1.90395 1.89059 1.90188 1.91351 1.93645 1.91678 1.90587 1.90184 1.90748 1.91516 1.91915 1.91418 1.90554 1.90627 1.89097 1.93386 1.91861 1.90803 1.98602 1.82088 1.91871 1.85633 1.97312 1.89949 2.11297 1.96565 2.20434 2.06720 2.13809 2.07787 2.06590 2.10257 2.11469 2.06292 2.11235 2.10789 2.15249 2.02064 2.11005 2.15524 2.01942 2.10852 -1.90326 2.36428 0.33003 0.23502 -2.92804 0.84953 3.02623 -1.25057 2.93080 -1.17569 0.83070 -1.28450 0.89220 2.89858 0.91909 3.00105 -1.19743 -1.13808 0.94388 3.02858 3.07655 -1.12468 0.96003 0.99045 3.08216 -1.10953 3.09441 -1.09706 0.99443 -1.11214 0.97958 3.07107 -0.90966 1.20738 -2.99890 -3.06412 -0.94708 1.12982 1.14218 -3.02397 -0.94706 0.00347 -3.13597 -0.00257 3.13582 1.39743 -2.89108 -0.80757 -0.74614 1.24853 -2.95114 -2.80412 -0.80945 1.27406 -3.09151 0.05808 0.02728 -3.10632 -3.13742 -0.00408 -0.00354 3.12980 3.13790 0.00443 0.00435 -3.12913 -0.00044 3.13889 -3.13371 0.00561 -0.00131 -3.13954 3.13219 -0.00604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000045 0.007419 0.001321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.826403e-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 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 9 10 10 5 6 7 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 11 12 13 14 29 15 30 31 32 1.4793 1.4162 1.2585 1.5535 1.5313 1.5318 1.5312 1.3677 1.3673 1.5325 1.1036 1.1051 1.1012 1.101 1.1006 1.101 1.1003 1.1007 1.1003 1.0967 1.1009 1.1035 1.1027 1.4811 1.4199 1.4193 1.4117 1.0939 1.4127 1.0925 1.0947 1.0948 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A54 A55 A56 9 5 5 5 6 6 7 14 3 3 3 9 9 16 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 5 5 27 1 1 2 10 10 12 11 11 14 11 11 15 4 4 12 4 4 13 1 3 3 3 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 6 7 8 7 8 8 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 27 28 27 28 28 2 11 11 12 13 13 14 29 29 15 30 30 12 31 31 13 32 32 116.5409 111.2651 106.9528 111.5552 109.2453 109.2364 108.5028 117.5657 118.4542 106.3817 105.4711 110.2107 107.5317 108.3611 109.081 108.3198 108.9767 109.6381 110.9501 109.8251 109.1904 108.9666 109.2908 109.7318 109.9648 109.6762 109.1756 109.2202 108.3467 110.796 109.9344 109.3246 113.7825 104.3523 109.9139 106.3485 113.0571 108.847 121.0608 112.6117 126.3145 118.4365 122.5127 119.0492 118.3684 120.4688 121.1611 118.1971 121.0264 120.7749 123.3302 115.7738 120.8959 123.4889 115.7032 120.8076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 15 15 14 14 3 3 3 16 16 16 17 17 17 1 1 2 2 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 9 9 9 10 10 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 8 8 8 8 8 8 8 8 8 14 14 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 27 28 2 11 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 31 13 32 1 27 28 1 27 28 1 27 28 12 13 12 13 14 29 14 29 15 30 15 30 4 31 4 31 4 32 4 -109.2033 135.3121 18.7384 13.4667 -167.7622 48.7209 173.3928 -71.6435 167.9562 -67.3718 47.5918 -73.5456 51.1264 166.09 52.6429 171.9265 -68.6246 -65.2151 54.0685 173.5174 176.2406 -64.4758 54.973 56.834 176.6768 -63.4881 177.3665 -62.7907 57.0443 -63.6326 56.2102 176.0453 -52.1817 69.1054 -171.8929 -175.6076 -54.3205 64.6812 65.3859 -173.327 -54.3253 0.1991 -179.6793 -0.1499 179.6681 80.0516 -165.6448 -46.2554 -42.7232 71.5804 -169.0302 -160.6486 -46.345 73.0444 -177.0564 3.4107 1.6371 -177.8958 -179.7536 -0.2298 -0.2041 179.3196 179.7788 0.2445 0.2486 -179.2857 -0.0235 179.8488 -179.5439 0.3285 -0.0723 -179.8814 179.4632 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:6,7,8,12,13,14,15,5,9,11,10,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.4,14.1/rA:32OO1N4N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2;s10;s11;s11;s4s12;s4s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.248907 0.000000 3.539812 3.684947 0.000000 4.972470 5.123537 8.042851 0.000000 2.413599 3.461991 1.530166 7.154627 0.000000 4.273635 4.212136 1.512477 8.971598 2.498435 0.000000 4.728993 5.052584 1.516313 9.037514 2.467560 2.463341 0.000000 3.628881 2.950311 1.508554 7.434096 2.504342 2.467396 2.460220 0.000000 1.444337 2.674926 2.590898 6.397113 1.533667 3.007262 3.879417 3.134625 0.000000 1.395562 1.211446 4.020753 4.276278 3.332302 4.737837 5.294830 3.564038 2.434304 0.000000 2.366107 2.439899 5.360607 2.799643 4.549380 6.190695 6.506378 4.826604 3.713179 1.477160 0.000000 3.660825 2.935140 6.251644 2.424079 5.681516 7.052116 7.394756 5.428222 4.893268 2.470790 1.402825 0.000000 2.717528 3.668928 6.035482 2.424642 4.940986 6.932108 7.052542 5.759355 4.151026 2.516200 1.401242 2.428183 0.000000 4.773517 4.336292 7.548645 1.356211 6.879964 8.412600 8.616177 6.744714 6.110385 3.754440 2.408956 1.406720 2.764854 0.000000 4.123607 4.843055 7.377389 1.356485 6.306632 8.315967 8.335676 7.003185 5.557459 3.782918 2.407544 2.764041 1.406633 2.332373 0.000000 2.358059 3.556027 2.176190 6.565831 1.122399 3.467967 2.738629 2.714279 2.164343 3.204217 4.165072 5.289603 4.433446 6.375691 5.713907 0.000000 3.157927 4.510791 2.165147 7.923420 1.117533 2.805530 2.613727 3.455413 2.176763 4.284578 5.420832 6.640832 5.605900 7.779296 6.952588 1.781191 0.000000 4.659804 5.016233 2.181995 9.552630 2.731704 1.105821 2.765021 3.448448 3.266613 5.372135 6.795691 7.785639 7.371473 9.111756 8.774380 3.780758 2.585791 0.000000 5.254604 4.865583 2.180351 9.772993 3.476651 1.107923 2.702050 2.759376 4.062679 5.554199 7.003878 7.734293 7.847267 9.114945 9.206960 4.330872 3.783004 1.781393 0.000000 3.965687 3.644623 2.181794 8.551504 2.819448 1.108553 3.448022 2.713410 2.728615 4.276556 5.752791 6.552576 6.580987 7.933912 7.956231 3.816569 3.292449 1.786638 1.774465 0.000000 4.755480 5.201528 2.184211 8.660428 2.724176 3.447264 1.107043 2.743349 4.205233 5.292396 6.324137 7.189924 6.774053 8.310007 7.966915 2.521980 2.930626 3.780926 3.739443 4.328142 0.000000 5.615313 5.579865 2.182948 9.786702 3.455199 2.742889 1.107900 2.711607 4.748651 6.007225 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5.036348 7.192550 6.365804 0.000000 3.419901 4.470615 2.133181 8.455767 1.105101 2.826869 2.538310 3.452384 2.142428 4.427327 5.747386 6.900834 6.155766 8.149353 7.557315 1.790992 0.000000 4.371835 3.972865 2.158777 8.934464 2.715960 1.101239 2.766711 3.451916 3.204750 4.639643 6.109418 6.849799 7.016202 8.244637 8.377371 3.743440 2.561746 0.000000 4.851291 3.967653 2.148723 8.782545 3.484547 1.100965 2.661814 2.748371 4.125022 4.783761 6.112265 6.611169 7.151272 7.969877 8.403644 4.275289 3.745737 1.799941 0.000000 3.428359 2.322874 2.156938 7.374466 2.845391 1.100571 3.449285 2.678773 2.803662 3.212617 4.614497 5.166925 5.711108 6.569233 6.986502 3.774219 3.333913 1.814025 1.801463 0.000000 4.818470 5.608919 2.160423 9.160121 2.665654 3.453654 1.101023 2.740649 4.175499 5.592444 6.704286 7.703882 7.090215 8.854372 8.349635 2.446093 2.788565 3.747923 3.690287 4.287732 0.000000 5.459613 5.487008 2.157027 9.593100 3.444589 2.743969 1.100333 2.674479 4.768274 5.851263 7.056525 7.803500 7.751401 9.041555 8.998324 3.697057 3.584229 3.166242 2.444296 3.709065 1.800285 0.000000 5.174501 5.597813 2.161444 9.904318 2.724722 2.701146 1.100660 3.445010 4.100262 5.868095 7.207020 8.154967 7.793800 9.444521 9.148308 3.147511 2.316174 2.511146 2.946722 3.736305 1.803126 1.799374 0.000000 3.405895 4.009296 2.159160 6.832756 2.719236 3.451542 2.755152 1.100319 3.572201 3.802443 4.604983 5.470723 5.037250 6.510035 6.165844 2.374683 3.646248 4.286406 3.760582 3.674841 2.550369 3.071010 3.767602 0.000000 2.771034 2.371862 2.157054 6.007848 2.856373 2.675940 3.439068 1.096709 3.056524 2.545958 3.526764 4.164791 4.414478 5.388478 5.574569 3.104616 3.862402 3.677416 3.044301 2.387480 3.762608 3.654238 4.280679 1.808411 0.000000 4.374248 3.997298 2.148888 7.589785 3.487671 2.750491 2.649387 1.100921 4.304801 4.331411 5.280873 5.807988 6.089850 6.961360 7.187314 3.649457 4.245536 3.760195 2.542065 3.054416 3.018558 2.363345 3.650735 1.802428 1.792734 0.000000 2.053124 3.672882 3.530145 6.881586 2.125585 3.976904 4.568257 4.284980 1.103480 3.219515 4.322723 5.591080 4.536446 6.720306 5.912125 2.539401 2.329367 3.890095 5.064819 3.798632 4.711810 5.535113 4.587355 4.408873 4.117621 5.314851 0.000000 2.124989 2.346798 2.879741 6.743176 2.210905 2.695257 4.215631 3.617110 1.102713 2.526060 3.942780 4.908522 4.701559 6.229575 6.075072 3.109230 2.606448 2.733167 3.759358 2.206435 4.728057 4.947161 4.301168 4.171487 3.238446 4.479635 1.794383 0.000000 4.093663 2.614983 5.904218 3.430802 6.020620 5.731500 7.371393 5.144313 5.097467 2.703949 2.188187 1.093935 3.444407 2.188126 3.869931 6.350480 6.965631 6.508218 6.138171 4.741720 7.743059 7.593373 8.027737 5.593287 4.050079 5.586553 5.859599 4.851584 0.000000 2.461977 4.053324 5.578396 3.428341 4.723759 6.307735 6.797410 5.122446 3.827004 2.796089 2.192379 3.446795 1.092508 3.871860 2.183719 4.419176 5.595133 6.827710 7.146284 5.757768 6.625939 7.507522 7.371217 4.821881 4.505864 6.106775 3.922310 4.482295 4.363330 0.000000 5.836596 5.016390 8.103769 2.090648 8.072828 8.156974 9.517300 7.151618 7.116566 4.674610 3.435834 2.185922 3.873765 1.094650 3.311001 8.165835 9.073990 8.957243 8.561223 7.216899 9.706121 9.754343 10.259845 7.325466 6.116684 7.593992 7.705546 7.072893 2.539870 4.965272 0.000000 4.875620 5.854709 7.873006 2.089606 7.193159 8.547561 9.092367 7.130065 6.302173 4.720685 3.434009 3.870342 2.185992 3.310722 1.094823 6.832890 8.109064 9.175312 9.272862 7.886166 8.872881 9.683651 9.770061 6.774029 6.408204 7.961614 6.416086 6.829673 4.963603 2.532412 4.174254 0.000000 1.4987549 0.2645846 0.2547137 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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7026 LenP2D= 23272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.48D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -687.930478463714 -688.007019336054 -0.076540872339 -688.078244774580 -0.071225438527 -687.571596521592 0.506648252988 -688.110939568268 -0.539343046676 -688.158929522015 -0.047989953747 -688.161775464348 -0.002845942333 -688.162021686196 -0.000246221849 -688.162027508977 -0.000005822780 -688.162033866757 -0.000006357780 -688.161842082433 0.000191784324 -688.161842392041 -0.000000309608 -688.161842278357 0.000000113684 -688.161842524233 -0.000000245876 -688.161842534724 -0.000000010491 -688.161842535264 -0.000000000540 -688.161842535396 -0.000000000132 -688.161842535416 -0.000000000021 -688.161842535 18 6.852580033872e+02 -3.594737318796e+03 1.217698383172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.31057324e+00 7.99057313e-01 -3.58303524e-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 32 8 8 7 7 6 6 6 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 0.015559119 0.015257828 -0.002900149 -0.024788395 -0.060889845 0.017631260 -0.006197327 0.000979606 -0.004491363 0.012747430 0.000082657 -0.003070800 0.003422515 0.019932603 -0.007230181 -0.012233026 -0.004162593 0.020422971 -0.014777488 0.004567718 -0.017871377 0.015130835 -0.026897038 0.003635159 -0.000968330 0.010394941 0.009696581 0.028333434 0.043759801 -0.013098182 -0.011133672 -0.006480803 0.003494934 0.004098087 -0.010893694 -0.000011942 0.003162248 0.012838097 -0.001921012 0.002420192 -0.008652401 0.000098946 0.001869121 0.007485645 -0.001113360 -0.008323855 -0.004923975 0.008019466 -0.002793647 -0.010730202 -0.000106503 0.003716795 0.000701752 -0.005441687 0.004816893 0.001713049 -0.005984613 0.000376297 0.001208473 -0.007340470 0.003970314 -0.001181460 0.006063313 0.005125660 -0.000821757 0.005495807 0.004449781 -0.001490997 0.005002764 -0.003631017 0.006442673 0.000418935 -0.007503992 0.008854492 -0.005902511 -0.004987192 0.006931907 -0.000088253 -0.007171449 -0.006441674 -0.002608036 0.000514269 0.002498795 -0.002053358 -0.001102912 -0.000852648 0.000300710 -0.000096500 0.000515309 0.000029160 -0.002085837 0.003047179 0.000234945 -0.001918351 -0.002793434 0.000688848 0.060889845 0.011492407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.177855101768 -688.178014639452 -0.000159537683 -688.177995739244 0.000018900208 -688.178016624769 -0.000020885525 -688.177990042264 0.000026582505 -688.177990104230 -0.000000061966 -688.177990362586 -0.000000258356 -688.177990475397 -0.000000112811 -688.177990516683 -0.000000041286 -688.177990518508 -0.000000001825 -688.177990518800 -0.000000000292 -688.177990518824 -0.000000000024 -688.177990518817 0.000000000007 -688.177990519 13 6.848509168912e+02 -3.594806944475e+03 1.217963191525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13240 0.85926 0.94888 0.90885 1.07524 1.12216 1.21619 0.28524 0.28270 0.43889 1.13251 0.85915 0.97074 0.87401 1.19892 1.14349 1.03863 0.35582 0.34890 0.34464 1.15949 0.83085 0.83234 0.76636 0.99190 0.99046 0.99706 0.18148 0.18549 0.17376 1.15986 0.83024 0.90222 0.74978 1.14810 0.91428 0.83057 0.28032 -0.04833 0.20922 1.17439 0.81409 0.73994 0.62358 0.91659 0.73938 0.95738 0.10626 0.04559 0.18934 1.17429 0.81420 0.73665 0.73061 0.98885 0.90936 0.77610 0.21068 0.16130 0.07883 1.17431 0.81420 0.73938 0.70615 0.77742 0.97752 0.91219 0.07348 0.20511 0.15818 1.17429 0.81418 0.73746 0.72238 0.89579 0.88507 0.89199 0.14214 0.14027 0.14811 1.17435 0.81416 0.74206 0.65583 0.72584 0.97502 0.90397 0.03140 0.19048 0.11380 1.17466 0.81375 0.80940 0.25785 0.91195 0.77216 0.75154 0.06753 0.08639 0.14498 1.17434 0.81395 0.75491 0.44599 0.86541 0.92208 0.82801 -0.08224 -0.13582 0.15097 1.17440 0.81399 0.75728 0.56277 0.91870 0.90419 0.78354 0.04181 0.11292 0.20350 1.17440 0.81398 0.75649 0.56740 0.91241 0.92181 0.77345 0.01489 0.16993 0.17613 1.17444 0.81417 0.77220 0.50251 0.90002 0.91061 0.76690 0.14692 0.13775 0.18439 1.17444 0.81416 0.77162 0.50045 0.90981 0.87892 0.78896 0.15230 0.12283 0.19636 0.50761 0.20845 0.50831 0.23040 0.50796 0.23069 0.50681 0.23172 0.49990 0.18073 0.50693 0.22287 0.50648 0.22588 0.50730 0.22459 0.50745 0.22911 0.50715 0.19209 0.50703 0.23296 0.50697 0.21833 0.50592 0.23085 0.50763 0.22069 0.50949 0.22246 0.51249 0.21989 0.51267 0.22268 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 32 O O N N C C C 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 -0.269811 -0.266807 -0.109175 0.023736 -0.306536 -0.580865 -0.537946 -0.551680 -0.326901 0.209784 0.262415 -0.273092 -0.280871 -0.309926 -0.309848 0.283942 0.261289 0.261344 0.261476 0.319373 0.270197 0.267638 0.268108 0.263438 0.300765 0.260007 0.274708 0.263231 0.271682 0.268046 0.267625 0.264652 1.00000 -6.00902554e+00 9.58830683e-01 -5.89214970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.2734 2.4371 -1.4976 15.5390 -28.0893 -73.7204 -82.1232 -5.5881 7.5710 -0.0410 33.2216 -12.4094 -20.8122 -5.5881 7.5710 -0.0410 -234.8875 2.6319 -35.5949 19.5875 23.9616 -27.0285 0.7930 7.5489 -5.0755 -17.6888 -3884.5889 -601.8071 -450.7819 266.8497 69.2637 190.0807 29.7908 -54.6767 37.4567 -727.8880 -768.9122 -176.7622 -39.2518 -10.6481 79.4749 0 -688.1779905 3.778E-9 6.682E-5 24.6994835,-9.2261166,-15.4733668,-4.1546138,5.6288426,-0.0305129 C01 [X(C11H17N2O2)] -5.2319981 0.9294286 -0.795281 @ 0.000028822 -0.000272261 0.000171270 -0.000074121 -0.000124187 0.000047224 0.000004079 0.000131701 0.000110650 -0.000017579 0.000000076 0.000005533 0.000048960 -0.000078814 -0.000062826 -0.000011406 -0.000017033 -0.000004547 0.000019249 -0.000025798 -0.000023162 0.000028321 -0.000025115 -0.000031819 -0.000004794 0.000000607 -0.000065339 -0.000010333 0.000404373 -0.000258548 0.000008390 -0.000052070 0.000042922 0.000010305 0.000035913 0.000003271 -0.000018867 -0.000037317 -0.000000509 -0.000023098 0.000014207 0.000000534 -0.000015485 -0.000009295 0.000001821 -0.000013130 0.000034641 -0.000030501 -0.000007818 0.000009126 0.000002889 0.000003614 -0.000003706 0.000010796 -0.000008731 -0.000006205 0.000017101 0.000040840 0.000022570 0.000040415 -0.000006418 0.000012676 -0.000013063 0.000000291 -0.000012093 -0.000005467 -0.000001526 -0.000002879 0.000002827 0.000001490 -0.000017139 0.000007778 0.000008013 -0.000003553 0.000009223 -0.000010798 -0.000019506 0.000003210 0.000026088 0.000010552 0.000005358 -0.000010418 0.000022114 0.000012649 -0.000003560 0.000007309 0.000005123 0.000001791 0.000007444 -0.000006806 0.000003777 -0.000004614 0.000014018 0.000004052 -0.000001724 -0.000012024 192.1298999999999 AuxInfo=1/0/N:6,7,8,12,13,14,15,5,9,11,10,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.4,14.1/rA:32OO1N4N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2;s10;s11;s11;s4s12;s4s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000210178 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 1 1 AuxInfo=1/0/N:6,7,8,12,13,14,15,5,9,11,10,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.4,14.1/rA:32OO1N4N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2;s10;s11;s11;s4s12;s4s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23082.inp" -scrdir="/scratch/" chk=000210178-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 000210178 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 16 16 14 14 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 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 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 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| 0.000406 0.000099 0.058135 0.018453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.115291e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.8148066494 184 428 184 56 56 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 32 32 32 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 0 192.1298999999999 AuxInfo=1/0/N:6,7,8,12,13,14,15,5,9,11,10,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.4,14.1/rA:32OO1N4N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2;s10;s11;s11;s4s12;s4s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329979 0.000000 3.360263 3.581861 0.000000 5.064206 5.145686 7.818072 0.000000 2.522939 3.633595 1.553485 7.462353 0.000000 3.922479 3.310017 1.531347 8.198772 2.546357 0.000000 4.716697 5.106980 1.531800 9.173414 2.479405 2.497556 0.000000 3.324390 3.341803 1.531173 6.928496 2.550613 2.496908 2.485873 0.000000 1.479312 2.751871 2.651478 6.498958 1.532466 3.061862 3.908727 3.295022 0.000000 1.416208 1.258548 3.827447 4.320391 3.492000 4.013813 5.322223 3.470131 2.462980 0.000000 2.410901 2.446558 5.130442 2.839893 4.771720 5.428015 6.569627 4.487245 3.763336 1.481149 0.000000 3.718650 2.912267 6.017203 2.446502 5.918425 6.091274 7.473741 5.222491 4.945145 2.492581 1.419929 0.000000 2.791705 3.717933 5.834489 2.448786 5.210614 6.396979 7.156503 5.205263 4.247757 2.543249 1.419322 2.446999 0.000000 4.841683 4.320716 7.303416 1.367690 7.148513 7.472252 8.718483 6.403682 6.176826 3.780576 2.431886 1.411730 2.779867 0.000000 4.203481 4.875495 7.160029 1.367252 6.600694 7.712455 8.459991 6.389669 5.658947 3.812019 2.430010 2.776292 1.412683 2.338946 0.000000 2.673351 4.228395 2.144395 7.334890 1.103640 3.466528 2.723378 2.673619 2.176021 3.810120 4.856963 6.089924 5.036348 7.192551 6.365803 0.000000 3.419901 4.470616 2.133181 8.455768 1.105101 2.826870 2.538311 3.452384 2.142427 4.427328 5.747386 6.900834 6.155766 8.149353 7.557315 1.790992 0.000000 4.371836 3.972866 2.158777 8.934465 2.715960 1.101238 2.766710 3.451916 3.204751 4.639644 6.109419 6.849800 7.016203 8.244638 8.377371 3.743441 2.561746 0.000000 4.851292 3.967653 2.148723 8.782545 3.484548 1.100966 2.661814 2.748372 4.125023 4.783762 6.112266 6.611170 7.151273 7.969877 8.403644 4.275289 3.745738 1.799942 0.000000 3.428360 2.322874 2.156937 7.374466 2.845391 1.100570 3.449285 2.678773 2.803662 3.212618 4.614497 5.166926 5.711109 6.569234 6.986503 3.774219 3.333913 1.814024 1.801464 0.000000 4.818470 5.608919 2.160423 9.160121 2.665654 3.453654 1.101023 2.740649 4.175499 5.592444 6.704285 7.703882 7.090215 8.854372 8.349635 2.446093 2.788566 3.747923 3.690287 4.287731 0.000000 5.459613 5.487008 2.157027 9.593100 3.444589 2.743969 1.100332 2.674478 4.768274 5.851263 7.056525 7.803500 7.751402 9.041555 8.998324 3.697057 3.584230 3.166241 2.444296 3.709065 1.800285 0.000000 5.174501 5.597814 2.161444 9.904319 2.724722 2.701147 1.100660 3.445010 4.100262 5.868096 7.207020 8.154967 7.793801 9.444522 9.148308 3.147512 2.316174 2.511146 2.946722 3.736305 1.803126 1.799374 0.000000 3.405896 4.009296 2.159160 6.832756 2.719236 3.451542 2.755153 1.100319 3.572201 3.802443 4.604983 5.470724 5.037251 6.510035 6.165844 2.374684 3.646249 4.286406 3.760582 3.674842 2.550369 3.071010 3.767602 0.000000 2.771034 2.371862 2.157053 6.007849 2.856373 2.675939 3.439067 1.096709 3.056524 2.545958 3.526764 4.164791 4.414479 5.388478 5.574569 3.104616 3.862402 3.677416 3.044301 2.387480 3.762608 3.654237 4.280679 1.808412 0.000000 4.374248 3.997297 2.148889 7.589785 3.487671 2.750492 2.649387 1.100922 4.304801 4.331411 5.280872 5.807988 6.089850 6.961360 7.187314 3.649458 4.245537 3.760195 2.542065 3.054416 3.018558 2.363345 3.650736 1.802429 1.792734 0.000000 2.053123 3.672882 3.530144 6.881586 2.125585 3.976904 4.568256 4.284979 1.103479 3.219515 4.322722 5.591079 4.536446 6.720306 5.912125 2.539400 2.329366 3.890095 5.064819 3.798631 4.711810 5.535112 4.587354 4.408873 4.117620 5.314851 0.000000 2.124989 2.346799 2.879741 6.743176 2.210906 2.695258 4.215631 3.617111 1.102713 2.526061 3.942779 4.908522 4.701560 6.229575 6.075072 3.109229 2.606448 2.733167 3.759359 2.206435 4.728057 4.947161 4.301168 4.171487 3.238446 4.479636 1.794383 0.000000 4.093663 2.614982 5.904217 3.430802 6.020619 5.731499 7.371393 5.144313 5.097467 2.703949 2.188187 1.093935 3.444407 2.188127 3.869931 6.350480 6.965630 6.508218 6.138171 4.741720 7.743059 7.593373 8.027737 5.593287 4.050079 5.586552 5.859598 4.851584 0.000000 2.461977 4.053324 5.578395 3.428341 4.723759 6.307736 6.797410 5.122446 3.827005 2.796089 2.192378 3.446795 1.092507 3.871860 2.183718 4.419176 5.595133 6.827710 7.146284 5.757768 6.625939 7.507522 7.371217 4.821881 4.505864 6.106775 3.922310 4.482295 4.363329 0.000000 5.836596 5.016389 8.103768 2.090647 8.072828 8.156975 9.517299 7.151618 7.116566 4.674610 3.435834 2.185922 3.873764 1.094650 3.311000 8.165835 9.073990 8.957243 8.561223 7.216899 9.706120 9.754342 10.259845 7.325466 6.116684 7.593991 7.705546 7.072892 2.539871 4.965272 0.000000 4.875620 5.854709 7.873006 2.089606 7.193160 8.547562 9.092367 7.130065 6.302173 4.720685 3.434009 3.870342 2.185991 3.310722 1.094823 6.832890 8.109064 9.175312 9.272863 7.886167 8.872881 9.683652 9.770061 6.774030 6.408205 7.961615 6.416086 6.829673 4.963603 2.532412 4.174254 0.000000 C11H17N2O2(1+) 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 0 192.1298999999999 AuxInfo=1/0/N:6,7,8,12,13,14,15,5,9,11,10,4,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.2,13.4,14.1/rA:32OO1N4N2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2;s10;s11;s11;s4s12;s4s13;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4987547 0.2645846 0.2547137 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= 7750 NPrTT= 39147 LenC2= 7026 LenP2D= 23272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.48D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -687.940171138275 -688.012502799687 -0.072331661412 -688.058661172580 -0.046158372893 -687.643432412178 0.415228760402 -688.142858232837 -0.499425820660 -688.176162053595 -0.033303820758 -688.177793548574 -0.001631494979 -688.177902357017 -0.000108808443 -688.177915340421 -0.000012983403 -688.177920304303 -0.000004963883 -688.177950665754 -0.000030361451 -688.177950925461 -0.000000259707 -688.177950790367 0.000000135094 -688.177951015456 -0.000000225089 -688.177951033687 -0.000000018231 -688.177951033980 -0.000000000293 -688.177951034012 -0.000000000032 -688.177951034050 -0.000000000038 -688.177951034 18 6.848511012468e+02 -3.594807407079e+03 1.217963548149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023853. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 2.86D+02 1.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 1.11D+02 3.06D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 6.52D-01 1.22D-01. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 6.20D-04 4.35D-03. 54 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 1.07D-07 5.16D-05. 5 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 3.51D-12 1.60D-07. 1 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 9.55D-16 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.283 2.975 131.631 -15.940 5.207 91.704 291.990 -0.671 278.867 -44.586 26.032 150.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1708.100S 2017-11-11T08:58:28.000+01:00 -18.94948 -18.90310 -14.29538 -14.10640 -10.17031 -10.12536 -10.11826 -10.10994 -10.10121 -10.09896 -10.05615 -10.04207 -10.04154 -10.03262 -10.03134 -1.15048 -1.09265 -1.07246 -0.97140 -0.88541 -0.86046 -0.84193 -0.83763 -0.80289 -0.78711 -0.73434 -0.70638 -0.68191 -0.65429 -0.64310 -0.63119 -0.62315 -0.60763 -0.57499 -0.55978 -0.55538 -0.54797 -0.54467 -0.53653 -0.52755 -0.52320 -0.52182 -0.51850 -0.51389 -0.51117 -0.49815 -0.49300 -0.48841 -0.45770 -0.44887 -0.42809 -0.40356 -0.37441 -0.37345 -0.34940 -0.30222 -0.22400 -0.15746 -0.14604 -0.12715 -0.10073 -0.09720 -0.09040 -0.08828 -0.08240 -0.05799 -0.03358 -0.03010 -0.02790 -0.01660 -0.01510 -0.01062 -0.00478 0.00226 0.00805 0.01455 0.02242 0.03971 0.04864 0.05178 0.05450 0.05723 0.05849 0.06482 0.07802 0.09809 0.10302 0.10854 0.11972 0.12505 0.13409 0.14224 0.14648 0.15187 0.15629 0.15845 0.17092 0.18049 0.18775 0.19241 0.20058 0.20616 0.21540 0.22116 0.22286 0.22745 0.24814 0.25188 0.26186 0.26662 0.28534 0.29052 0.29630 0.30814 0.32761 0.33550 0.34387 0.35707 0.36215 0.40113 0.43546 0.45199 0.47230 0.49625 0.51280 0.51492 0.53358 0.53877 0.54686 0.57348 0.58532 0.61118 0.64159 0.64808 0.70010 0.72648 0.73969 0.74318 0.75666 0.78027 0.78998 0.79320 0.80193 0.82044 0.84385 0.85901 0.88773 0.89629 0.90018 0.92851 0.95007 0.96776 0.99003 0.99629 1.01092 1.03772 1.06035 1.07726 1.09914 1.10215 1.13197 1.18643 1.20493 1.21038 1.25519 1.36010 1.39096 1.59719 1.63964 22.17589 22.29787 22.36973 22.38091 22.40217 22.41252 22.42171 22.45199 22.50355 22.55647 22.60366 31.27093 31.40025 41.38770 41.42984 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 32 O O N N C C C 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 -0.269896 -0.266881 -0.109216 0.023628 -0.306639 -0.580845 -0.537911 -0.551514 -0.326889 0.210008 0.262501 -0.273061 -0.281006 -0.309858 -0.309764 0.283946 0.261325 0.261350 0.261434 0.319388 0.270194 0.267639 0.268104 0.263403 0.300695 0.259972 0.274715 0.263236 0.271629 0.268027 0.267636 0.264653 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.269896 -0.266881 -0.109216 0.023628 0.238632 0.261326 0.268026 0.272556 0.211061 0.210008 0.262501 -0.001433 -0.012979 -0.042222 -0.045111 1.00000 5.33598613e+00 4.06332681e-01 4.82287427e-01 1.83282950e+02 2.97527793e+00 1.31630734e+02 -1.59396213e+01 5.20704873e+00 9.17042016e+01 -16.7045 -4.5933 -0.0007 -0.0002 0.0005 3.9400 29.8776 42.9152 60.6589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7486 42.9074 60.6330 96.2931 105.2420 136.6286 172.6882 202.7299 234.8423 254.6498 274.5751 287.3164 345.9133 350.5413 357.0320 363.2970 404.3348 431.4612 436.8011 454.3854 471.4346 527.1670 648.0965 656.7912 675.1124 693.2757 743.2554 758.3626 830.8041 844.3633 851.6903 893.0802 915.9692 924.1679 956.5762 985.0779 986.8423 990.1117 1011.9230 1033.3130 1053.3940 1059.9640 1077.9753 1088.5072 1113.0004 1129.3055 1199.4166 1211.1071 1223.1135 1243.3512 1252.9748 1278.4519 1300.1504 1325.3599 1328.5735 1375.2769 1383.7403 1401.0546 1423.7000 1427.0433 1437.0744 1447.4299 1450.8876 1457.7742 1463.7481 1470.1618 1473.7452 1485.7627 1493.5403 1511.5256 1548.1191 1572.4863 1615.6257 3014.6097 3022.9088 3025.6464 3035.1980 3037.3989 3095.1877 3104.2454 3135.4783 3137.5847 3142.4464 3144.2909 3148.1376 3152.5849 3154.7667 3174.1746 3176.6661 3188.5469 4.4697 3.9394 3.0759 8.2004 2.5035 4.9708 3.4936 1.4456 2.6351 2.1798 1.1783 1.4073 2.5959 2.3219 2.4697 3.5531 2.8701 2.5050 2.3826 4.1760 5.4310 2.4311 6.1026 6.9673 3.6337 4.5363 2.9932 5.2265 3.4257 1.8205 2.3225 1.2470 3.4305 2.8209 6.6479 2.0028 1.4727 1.4594 2.2537 4.0957 1.2034 2.0546 1.9455 1.6502 1.3657 1.7634 1.3963 1.4470 1.7353 3.0152 1.8305 1.3089 10.2782 1.4242 1.2034 1.2594 1.2947 1.8325 1.1453 1.1444 1.0865 1.0896 1.0510 1.8361 1.1034 1.0833 1.0623 1.0549 1.0539 1.0540 7.8386 5.4914 9.6709 1.0324 1.0493 1.0418 1.0349 1.0589 1.1064 1.1054 1.1064 1.1054 1.1059 1.1054 1.1051 1.0886 1.0918 1.1041 1.0974 1.0966 0.0023 0.0043 0.0067 0.0448 0.0163 0.0547 0.0614 0.0350 0.0856 0.0833 0.0523 0.0684 0.1830 0.1681 0.1855 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