Gaussian 09 GINC-KIMIK2028 CBGUSER 000280062 EM64L-G09RevD.01 21-Mar-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 316.18099999999976 0 1 AuxInfo=1/0/N:21,22,13,15,14,16,19,20,9,10,17,18,11,12,23,24,7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;;;s7s9;s8s10;s9;s10s13;s9;s10s15;s11;s12;s1s17;s2s18;s19;s20;s3s5s17;s4s6s18;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19666.inp" -scrdir="/scratch/" chk=000280062.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280062 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 16 16 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 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 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 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 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 20 21 21 21 22 22 22 7 19 8 20 23 35 24 36 23 24 11 12 11 13 15 12 14 16 17 18 14 25 26 16 27 28 19 23 20 24 21 22 29 30 31 32 33 34 1.3987 1.389 1.3987 1.389 1.3754 0.9968 1.3754 0.9968 1.215 1.215 1.3378 1.3378 1.4714 1.4028 1.4028 1.4714 1.4028 1.4028 1.4589 1.4589 1.3963 1.09 1.09 1.3963 1.09 1.09 1.3898 1.4476 1.3898 1.4476 1.4598 1.4598 1.1085 1.1023 1.1085 1.1085 1.1023 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 7 8 23 24 1 2 11 11 13 12 12 14 7 7 9 8 8 10 9 9 14 10 10 13 9 9 16 10 10 15 11 11 19 12 12 20 1 1 17 2 2 18 19 19 19 29 29 30 20 20 20 32 32 33 3 3 5 4 4 6 1 2 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 19 20 35 36 11 12 13 15 15 14 16 16 9 17 17 10 18 18 14 25 25 13 26 26 16 27 27 15 28 28 19 23 23 20 24 24 17 21 21 18 22 22 29 30 31 30 31 31 32 33 34 33 34 34 5 17 17 6 18 18 108.3627 108.3627 111.6773 111.6772 108.5052 108.5052 119.6758 119.676 120.6456 119.6762 119.6757 120.6456 123.3493 109.1551 127.4956 123.3485 109.1551 127.4964 119.6768 120.1862 120.1369 119.6768 120.1862 120.1369 119.6767 120.186 120.1371 119.6768 120.186 120.1371 105.065 129.5363 125.3987 105.065 129.5363 125.3987 108.9121 116.6216 134.4663 108.9121 116.6219 134.4661 111.2757 113.1734 111.2757 107.8051 105.1009 107.8043 111.2757 113.1734 111.2757 107.8048 105.1009 107.8046 119.1661 112.6845 128.1495 119.1661 112.6843 128.1496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 19 7 7 20 8 8 35 35 36 36 1 1 2 2 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 7 7 9 9 8 8 10 10 9 9 25 25 9 9 27 27 11 11 23 23 11 11 19 19 12 12 24 24 12 12 20 20 1 1 1 17 17 17 2 2 2 18 18 18 1 1 1 2 2 2 3 3 4 4 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 19 19 8 20 20 23 23 24 24 11 11 12 12 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 21 21 22 22 22 22 22 22 11 17 21 12 18 22 5 17 6 18 9 17 10 18 7 17 7 17 14 25 14 25 16 27 16 27 8 18 8 18 13 26 13 26 15 28 15 28 19 23 19 23 20 24 20 24 10 26 10 26 10 28 10 28 1 21 1 21 3 5 3 5 2 22 2 22 4 6 4 6 29 30 31 29 30 31 32 33 34 32 33 34 -0.0003 0.0003 -179.9991 0.0001 0.0001 -179.9997 -0.0012 179.9999 -0.0021 179.9995 179.9989 0.0002 179.9989 -0.0003 -89.6819 90.3166 89.7479 -90.2537 179.098 -0.7829 -0.3261 179.793 -179.0983 0.7838 0.3258 -179.7921 89.7396 -90.2613 -89.6875 90.3115 -179.0975 0.7842 0.3241 -179.7942 179.0972 -0.7837 -0.3243 179.7947 0.0 -179.9988 -179.9987 0.0026 0.0003 -179.9986 -179.9988 0.0022 0.0011 -179.8807 179.8821 0.0003 -0.0006 179.8804 -179.8828 -0.0018 -0.0001 179.9991 179.9987 -0.0021 0.003 -179.9959 -179.9955 0.0056 -0.0002 179.9995 179.9988 -0.0015 -0.0013 -179.9996 180.0 0.0017 -121.5926 -0.0169 121.5578 58.4082 179.9839 -58.4414 -121.5803 -0.005 121.5701 58.42 179.9953 -58.4296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11473 LenP2D= 36508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.15D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00532 0.01203 0.01298 0.01308 0.01381 0.01413 0.01471 0.01608 0.01635 0.01680 0.01766 0.01818 0.01907 0.01977 0.01989 0.02016 0.02069 0.02070 0.02077 0.02105 0.02114 0.02136 0.02171 0.02699 0.03405 0.04121 0.05738 0.05990 0.07583 0.07593 0.07672 0.07723 0.11880 0.14850 0.15869 0.15995 0.16000 0.16000 0.16001 0.16003 0.16006 0.16011 0.16033 0.16065 0.16614 0.21477 0.22008 0.22671 0.22965 0.24088 0.24915 0.24962 0.24982 0.24996 0.24997 0.25001 0.25004 0.25025 0.25351 0.27235 0.27489 0.32502 0.32759 0.32760 0.32761 0.32945 0.33429 0.33451 0.33646 0.34728 0.34812 0.34818 0.34908 0.35599 0.36212 0.36677 0.36992 0.38387 0.39108 0.40259 0.41285 0.41592 0.43345 0.43644 0.44830 0.44920 0.45474 0.45620 0.45800 0.46921 0.47491 0.48025 0.48191 0.49319 0.49800 0.50754 0.52689 0.55739 0.58663 0.86303 0.97685 RFO step: Lambda=-2.66033577D-07. 1 2 0.00151406 0.00000097 0.00000065 0.00000011 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 R33 R34 R35 R36 R37 R38 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 A57 A58 A59 A60 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 D75 D76 D77 D78 D79 D80 D81 D82 2.79137 2.61347 2.79115 2.61344 2.64489 1.88185 2.64492 1.88185 2.38078 2.38080 2.56927 2.56938 2.80142 2.68619 2.68042 2.80140 2.68034 2.68635 2.75728 2.75732 2.65726 2.06770 2.06374 2.65715 2.06377 2.06769 2.64837 2.77275 2.64842 2.77278 2.81663 2.81662 2.08564 2.08172 2.08595 2.08564 2.08172 2.08595 1.90469 1.90472 1.89087 1.89080 1.83056 1.83065 2.07324 2.13477 2.07332 2.13495 2.07309 2.07328 2.02744 1.94129 2.31445 2.02728 1.94117 2.31473 2.10892 2.07909 2.09517 2.10087 2.09416 2.08816 2.10086 2.09410 2.08823 2.10892 2.07902 2.09524 1.84403 2.32525 2.11129 1.84405 2.32551 2.11100 1.90417 2.04103 2.33791 1.90416 2.04099 2.33797 1.92949 1.92205 1.92935 1.91505 1.85030 1.91641 1.92949 1.92203 1.92936 1.91507 1.85028 1.91642 2.11474 1.99005 2.17819 2.11463 1.99020 2.17813 0.00689 -0.00796 -3.13858 0.00719 -0.00811 -3.13881 0.01906 -3.10177 0.01889 -3.10136 -3.14111 -0.00326 -3.14106 -0.00360 -0.64610 2.50023 2.42928 -0.70757 3.09499 -0.04310 0.01725 -3.12084 -3.08738 0.05609 -0.01200 3.13146 2.43063 -0.70572 -0.64462 2.50221 -3.08729 0.05617 -0.01204 3.13142 3.09492 -0.04322 0.01729 -3.12085 -0.00135 3.06043 3.13568 -0.08573 -0.00109 3.06041 3.13546 -0.08623 -0.00520 3.13453 3.13286 -0.01059 -0.00524 3.13286 3.13449 -0.01060 0.00577 3.13378 -3.06802 0.05999 -0.02288 3.14035 3.02907 -0.09089 0.00571 3.13382 -3.06786 0.06024 -0.02327 3.14058 3.02837 -0.09097 -2.11309 0.00604 2.12677 1.04290 -3.12115 -1.00042 -2.11303 0.00610 2.12685 1.04286 -3.12120 -1.00045 -0.00002 -0.00010 0.00000 -0.00009 -0.00005 -0.00005 -0.00006 -0.00005 0.00010 0.00009 0.00012 0.00010 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00003 0.00002 0.00000 0.00001 0.00004 0.00000 0.00000 0.00005 0.00002 0.00004 0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00006 0.00005 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00002 0.00003 -0.00006 0.00002 0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00005 0.00008 -0.00004 -0.00003 0.00003 -0.00003 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00008 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00008 0.00008 0.00010 0.00008 0.00003 0.00006 0.00001 0.00003 0.00002 0.00004 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0.00002 0.00007 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00011 0.00004 0.00009 0.00002 -0.00007 -0.00007 0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 0.00005 0.00005 0.00010 0.00012 0.00001 -0.00003 -0.00021 0.00027 -0.00007 0.00018 -0.00013 -0.00006 -0.00017 -0.00010 0.00028 -0.00007 -0.00005 0.00012 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00006 0.00000 -0.00006 0.00001 0.00003 -0.00004 0.00000 0.00018 -0.00013 0.00000 0.00005 0.00002 0.00003 0.00017 -0.00020 0.00002 0.00018 -0.00021 0.00005 0.00009 -0.00004 -0.00005 -0.00008 0.00002 0.00005 0.00010 -0.00004 -0.00006 -0.00007 0.00001 0.00010 0.00005 -0.00015 0.00016 -0.00004 -0.00011 0.00091 -0.00102 -0.00057 0.00049 -0.00073 -0.00031 -0.00010 0.00007 0.00010 -0.00025 -0.00057 -0.00046 -0.00052 -0.00008 0.00080 0.00065 0.00054 0.00040 -0.00023 -0.00001 0.00000 0.00023 0.00005 0.00011 -0.00021 -0.00015 0.00036 -0.00019 0.00047 -0.00009 -0.00003 0.00005 -0.00013 -0.00006 -0.00016 0.00012 -0.00007 0.00021 -0.00013 0.00078 0.00000 0.00092 -0.00035 0.00074 0.00018 0.00127 0.00017 0.00010 -0.00006 -0.00013 0.00024 -0.00004 0.00019 -0.00010 0.00072 0.00017 -0.00007 -0.00062 0.00004 0.00021 0.00107 0.00124 0.00066 0.00015 -0.00027 -0.00078 0.00035 -0.00002 0.00157 0.00121 0.00057 0.00060 0.00065 0.00115 0.00118 0.00124 0.00061 0.00064 0.00069 0.00116 0.00118 0.00123 2.79134 2.61326 2.79117 2.61326 2.64470 1.88179 2.64473 1.88179 2.38088 2.38088 2.56947 2.56954 2.80144 2.68626 2.68038 2.80142 2.68034 2.68635 2.75730 2.75731 2.65724 2.06769 2.06374 2.65718 2.06376 2.06769 2.64848 2.77279 2.64851 2.77280 2.81656 2.81655 2.08568 2.08172 2.08595 2.08568 2.08172 2.08595 1.90474 1.90477 1.89097 1.89092 1.83057 1.83062 2.07304 2.13504 2.07324 2.13514 2.07296 2.07322 2.02727 1.94119 2.31472 2.02720 1.94112 2.31485 2.10893 2.07909 2.09516 2.10092 2.09414 2.08813 2.10092 2.09410 2.08817 2.10893 2.07904 2.09520 1.84404 2.32544 2.11116 1.84405 2.32557 2.11102 1.90420 2.04120 2.33771 1.90418 2.04117 2.33776 1.92954 1.92215 1.92930 1.91500 1.85023 1.91642 1.92953 1.92213 1.92932 1.91501 1.85022 1.91643 2.11485 1.99010 2.17804 2.11479 1.99016 2.17802 0.00779 -0.00898 -3.13915 0.00769 -0.00884 -3.13913 0.01896 -3.10171 0.01898 -3.10160 3.14151 -0.00372 -3.14157 -0.00368 -0.64530 2.50089 2.42982 -0.70717 3.09476 -0.04310 0.01725 -3.12061 -3.08733 0.05620 -0.01221 3.13131 2.43100 -0.70591 -0.64415 2.50212 -3.08731 0.05622 -0.01217 3.13136 3.09475 -0.04310 0.01721 -3.12064 -0.00148 3.06121 3.13568 -0.08481 -0.00144 3.06115 3.13564 -0.08496 -0.00503 3.13463 3.13280 -0.01073 -0.00499 3.13282 3.13468 -0.01069 0.00649 3.13395 -3.06810 0.05936 -0.02284 3.14056 3.03014 -0.08965 0.00637 3.13397 -3.06813 0.05947 -0.02292 3.14056 3.02994 -0.08976 -2.11252 0.00664 2.12743 1.04405 -3.11997 -0.99918 -2.11241 0.00674 2.12754 1.04402 -3.12002 -0.99922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000028 0.006350 0.001514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.163873e-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 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 12 13 13 14 15 15 16 17 17 18 18 19 20 21 21 21 22 22 22 7 19 8 20 23 35 24 36 23 24 11 12 11 13 15 12 14 16 17 18 14 25 26 16 27 28 19 23 20 24 21 22 29 30 31 32 33 34 1.4771 1.383 1.477 1.383 1.3996 0.9958 1.3996 0.9958 1.2599 1.2599 1.3596 1.3597 1.4824 1.4215 1.4184 1.4824 1.4184 1.4216 1.4591 1.4591 1.4062 1.0942 1.0921 1.4061 1.0921 1.0942 1.4015 1.4673 1.4015 1.4673 1.4905 1.4905 1.1037 1.1016 1.1038 1.1037 1.1016 1.1038 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 7 8 23 24 1 2 11 11 13 12 12 14 7 7 9 8 8 10 9 9 14 10 10 13 9 9 16 10 10 15 11 11 19 12 12 20 1 1 17 2 2 18 19 19 19 29 29 30 20 20 20 32 32 33 3 3 5 4 4 6 1 2 3 4 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 19 20 35 36 11 12 13 15 15 14 16 16 9 17 17 10 18 18 14 25 25 13 26 26 16 27 27 15 28 28 19 23 23 20 24 24 17 21 21 18 22 22 29 30 31 30 31 31 32 33 34 33 34 34 5 17 17 6 18 18 109.1308 109.1324 108.3386 108.3347 104.8833 104.8884 118.7881 122.3133 118.7923 122.3238 118.7792 118.7904 116.1637 111.2278 132.6081 116.1543 111.221 132.6242 120.8321 119.1234 120.0442 120.3708 119.9865 119.6427 120.3702 119.9831 119.6466 120.8323 119.1188 120.0485 105.6554 133.2272 120.9681 105.6562 133.242 120.9514 109.1009 116.9424 133.9526 109.1001 116.9401 133.9558 110.5516 110.1256 110.5434 109.7245 106.0146 109.802 110.5515 110.124 110.5443 109.7255 106.0135 109.803 121.1658 114.0215 124.801 121.1596 114.0302 124.7978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D74 D75 D76 D77 D78 D79 D80 D81 19 7 7 20 8 8 35 35 36 36 1 1 2 2 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 7 7 9 9 8 8 10 10 9 9 25 25 9 9 27 27 11 11 23 23 11 11 19 19 12 12 24 24 12 12 20 20 1 1 1 17 17 17 2 2 2 18 18 1 1 1 2 2 2 3 3 4 4 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 7 19 19 8 20 20 23 23 24 24 11 11 12 12 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 21 21 21 21 21 21 22 22 22 22 22 11 17 21 12 18 22 5 17 6 18 9 17 10 18 7 17 7 17 14 25 14 25 16 27 16 27 8 18 8 18 13 26 13 26 15 28 15 28 19 23 19 23 20 24 20 24 10 26 10 26 10 28 10 28 1 21 1 21 3 5 3 5 2 22 2 22 4 6 4 6 29 30 31 29 30 31 32 33 34 32 33 0.3946 -0.4559 -179.8274 0.4121 -0.4645 -179.8406 1.0919 -177.7186 1.0821 -177.6946 180.0277 -0.1868 -179.9694 -0.2064 -37.0187 143.2529 139.1875 -40.5409 177.3301 -2.4692 0.9885 -178.8108 -176.8938 3.2136 -0.6878 179.4196 139.2651 -40.4346 -36.9341 143.3662 -176.8884 3.2183 -0.6896 179.4171 177.3257 -2.4761 0.9904 -178.8114 -0.0773 175.3499 179.6611 -4.9117 -0.0623 175.3485 179.6485 -4.9406 -0.2981 179.5955 179.4994 -0.607 -0.3001 179.4999 179.5929 -0.6071 0.3306 179.5523 -175.7847 3.4371 -1.3108 179.9288 173.5526 -5.2078 0.3274 179.5548 -175.7756 3.4518 -1.3331 179.9418 173.5129 -5.2122 -121.0709 0.3462 121.8551 59.754 -178.8288 -57.3199 -121.0675 0.3497 121.8595 59.7514 -178.8314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:21,22,13,15,14,16,19,20,9,10,17,18,11,12,23,24,7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;;;s7s9;s8s10;s9;s10s13;s9;s10s15;s11;s12;s1s17;s2s18;s19;s20;s3s5s17;s4s6s18;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.881618 0.000000 4.578625 7.915911 0.000000 7.915974 4.578624 4.219791 0.000000 4.340507 10.128765 2.235320 6.384493 0.000000 10.128825 4.340509 6.384508 2.235321 8.475584 0.000000 1.398687 8.531605 4.205207 6.923291 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6.325728 7.860644 6.525714 10.883285 3.014349 12.083435 2.143541 13.505807 1.103837 11.004408 3.196005 8.370438 5.998636 8.624862 6.352897 13.867275 14.170038 13.687975 1.763154 1.804408 0.000000 5.510087 8.610362 0.995832 7.404790 2.368734 9.365483 5.320806 7.355370 4.153986 5.728707 4.028783 6.882821 5.316201 5.995308 3.759880 4.671153 3.249381 7.897931 4.438111 8.866385 5.085562 10.209172 1.956441 8.241233 5.922001 6.974417 3.164192 4.869999 5.037615 6.159414 4.903107 10.865755 10.740648 10.214544 0.000000 8.613497 5.510070 7.405474 0.995833 9.366468 2.368576 7.358427 5.321185 5.731189 4.155303 6.885552 4.029269 4.672734 3.760653 5.998147 5.318629 7.900136 3.249453 8.868956 4.437912 10.211568 5.085075 8.242451 1.956410 4.871030 3.163445 6.977655 5.924470 10.867987 10.743427 10.216546 5.037316 6.158938 4.902241 7.938886 0.000000 0.6281159 0.0909776 0.0881563 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= 248 248 248 249 249 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11177 LenP2D= 35436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.39D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 247 247 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1175.80234734912 -1175.72729980781 0.075047541314 -1176.08027073244 -0.352970924635 -1176.03178041552 0.048490316921 -1176.20072759066 -0.168947175138 -1176.22446847700 -0.023740886342 -1176.22622443784 -0.001755960840 -1176.22651252903 -0.000288091190 -1176.22654442673 -0.000031897698 -1176.22652111859 0.000023308145 -1176.22651956102 0.000001557560 -1176.22652192509 -0.000002364068 -1176.22652190383 0.000000021268 -1176.22652198782 -0.000000083996 -1176.22652199074 -0.000000002922 -1176.22652199129 -0.000000000550 -1176.22652199132 -0.000000000029 -1176.22652199129 0.000000000034 -1176.22652199 18 1.172152829400e+03 -6.618783984089e+03 2.336340005269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10951741e-04 -1.65087680e+00 6.22693327e-06 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 8 8 8 8 8 8 7 7 6 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 -0.019064851 -0.012958231 0.000002405 0.019070138 -0.012950597 -0.000002958 0.030199661 0.003485902 0.000005956 -0.030200747 0.003473254 -0.000004080 -0.054409379 -0.044953624 0.000010975 0.054425668 -0.044933828 -0.000016016 0.037258532 0.038229657 -0.000016167 -0.037272737 0.038215875 0.000016759 -0.007895415 0.006372539 -0.000001624 0.007893339 0.006378331 0.000003687 -0.014822898 -0.018205970 0.000006746 0.014827978 -0.018198112 -0.000007662 -0.001990172 0.000132227 -0.005005703 0.001993464 0.000126959 -0.005002077 -0.001993397 0.000126981 0.005001077 0.001990098 0.000130497 0.005003867 0.001307635 0.014081890 -0.000001497 -0.001311673 0.014079063 0.000002870 -0.001734433 -0.002355208 0.000002384 0.001734692 -0.002355963 -0.000002002 -0.021222084 -0.015566322 0.000006302 0.021227667 -0.015558680 -0.000005518 0.029922633 0.023206532 -0.000008405 -0.029931832 0.023196721 0.000011829 -0.002068217 0.000462238 -0.002352870 0.002068707 0.000461164 -0.002353246 -0.002068586 0.000461144 0.002353395 0.002068093 0.000461535 0.002353764 0.001246122 0.000817841 -0.001372024 0.003430112 0.002701987 -0.000000931 0.001244405 0.000816807 0.001368639 -0.001245998 0.000816765 0.001371293 -0.003430772 0.002700858 0.000000911 -0.001245058 0.000817408 -0.001369766 -0.005399932 0.003139420 -0.000002175 0.005399241 0.003142939 0.000001862 0.054425668 0.015165801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1176.25546395657 -1176.25563437029 -0.000170413722 -1176.25563408644 0.000000283851 -1176.25563465364 -0.000000567208 -1176.25567526744 -0.000040613798 -1176.25567496920 0.000000298239 -1176.25567567029 -0.000000701086 -1176.25567583161 -0.000000161318 -1176.25567588470 -0.000000053094 -1176.25567588621 -0.000000001504 -1176.25567588626 -0.000000000050 -1176.25567588630 -0.000000000047 -1176.25567589 12 1.171017108078e+03 -6.519891917090e+03 2.287698795898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.865446 -18.865430 -18.823413 -18.823404 -18.776783 -18.776779 -14.065472 -14.065467 -10.058027 -10.058017 -10.007597 -10.007590 -9.973905 -9.973887 -9.952704 -9.952688 -9.939223 -9.939205 -9.922981 -9.922977 -9.919073 -9.919055 -9.918393 -9.918382 -1.058557 -1.058515 -1.029881 -1.029872 -0.946957 -0.946955 -0.836603 -0.832472 -0.786672 -0.767184 -0.765377 -0.706213 -0.691589 -0.684722 -0.680671 -0.624750 -0.621005 -0.609095 -0.567638 -0.562877 -0.540060 -0.527538 -0.514829 -0.499651 -0.496232 -0.460456 -0.444820 -0.441556 -0.440886 -0.429505 -0.425612 -0.419959 -0.412916 -0.408009 -0.404088 -0.402169 -0.394140 -0.385502 -0.382737 -0.379338 -0.377172 -0.370417 -0.364357 -0.357320 -0.349678 -0.346182 -0.340352 -0.329463 -0.316435 -0.302405 -0.288170 -0.288077 -0.281160 -0.278264 -0.276515 -0.252708 -0.250895 -0.247051 -0.245718 -0.236746 -0.225822 -0.097789 -0.094644 -0.093559 -0.064955 -0.047503 -0.029988 -0.002547 -0.001468 0.026971 0.029236 0.036482 0.048483 0.082282 0.088518 0.088638 0.090880 0.095172 0.104277 0.117406 0.120394 0.131998 0.139575 0.146826 0.149088 0.154586 0.158641 0.166680 0.167651 0.168199 0.176945 0.179257 0.183986 0.196832 0.200413 0.209842 0.215682 0.227774 0.228576 0.231923 0.237858 0.247599 0.261562 0.262709 0.272484 0.274987 0.280391 0.282622 0.288875 0.290007 0.296500 0.311190 0.312325 0.319735 0.330539 0.333601 0.337355 0.340031 0.341705 0.346435 0.350581 0.365845 0.367925 0.370676 0.378514 0.381625 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-0.424283 -0.424300 -0.253117 -0.253131 -0.058361 -0.058488 0.368615 0.368402 0.055736 0.055924 -0.383046 -0.343586 -0.343599 -0.382871 -0.087902 -0.087930 0.293618 0.293591 -0.752743 -0.752721 0.114900 0.114925 0.261036 0.250109 0.250055 0.261083 0.263128 0.246210 0.262863 0.263132 0.246201 0.262866 0.387210 0.387212 0.00000 6.50904406e-04 -1.12878703e+00 -2.00026792e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0017 -2.8691 -0.0005 2.8691 -121.6485 -140.9466 -134.7323 0.0026 -2.7458 0.0090 10.7939 -8.5041 -2.2898 0.0026 -2.7458 0.0090 -0.0960 -0.1669 -0.0317 0.0922 41.8330 0.0475 -0.0065 -18.8537 -0.0221 -40.7446 -11629.1715 -804.6866 -1215.9508 -0.8731 706.6074 -1.5360 0.0463 128.4251 0.1018 -2499.3859 -2656.2854 -316.3145 0.3664 14.0018 -0.6160 0 -1176.2556759 9.033E-9 5.535E-5 8.0250277,-6.322616,-1.7024117,0.0019349,-2.0414556,0.0067136 C01 [X(C16H12N2O6)] 0.0006509 -1.128787 -0.0002 @ 0.000007588 -0.000117830 0.000041331 0.000008627 -0.000099926 -0.000048475 -0.000046596 -0.000006055 -0.000005344 0.000041898 0.000023044 0.000005743 -0.000105445 -0.000023541 -0.000007173 0.000103367 -0.000002448 -0.000008285 -0.000096734 0.000115565 -0.000049069 0.000064870 0.000082950 0.000053417 -0.000036322 -0.000020285 0.000041732 0.000021486 -0.000020032 -0.000001118 0.000144311 -0.000062540 0.000076376 -0.000117837 -0.000009359 -0.000083053 -0.000011996 -0.000004533 -0.000032901 -0.000008913 0.000011492 0.000015533 -0.000014982 0.000015103 -0.000032467 0.000049680 -0.000017917 0.000008665 -0.000023622 -0.000103165 -0.000045763 0.000033997 -0.000121356 0.000045387 -0.000056398 0.000175135 -0.000072914 0.000048037 0.000178993 0.000063698 0.000064870 -0.000008202 -0.000015576 -0.000066015 -0.000013601 0.000015933 0.000136693 0.000010435 0.000075441 -0.000146024 -0.000044671 -0.000039647 0.000005702 0.000005462 0.000000302 0.000006267 -0.000005275 -0.000004031 0.000003022 -0.000001442 -0.000000460 -0.000009443 0.000006354 0.000002808 -0.000019836 0.000010582 0.000006271 -0.000008803 -0.000011164 -0.000003968 0.000000769 -0.000005280 0.000022150 0.000020102 0.000011227 -0.000004704 0.000009807 -0.000010763 0.000004115 -0.000000523 -0.000004595 -0.000022026 0.000009347 0.000032685 -0.000033022 -0.000010950 0.000034952 0.000031092 316.18099999999976 AuxInfo=1/0/N:21,22,13,15,14,16,19,20,9,10,17,18,11,12,23,24,7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;;;s7s9;s8s10;s9;s10s13;s9;s10s15;s11;s12;s1s17;s2s18;s19;s20;s3s5s17;s4s6s18;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000280062 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.18099999999976 0 1 AuxInfo=1/0/N:21,22,13,15,14,16,19,20,9,10,17,18,11,12,23,24,7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;;;s7s9;s8s10;s9;s10s13;s9;s10s15;s11;s12;s1s17;s2s18;s19;s20;s3s5s17;s4s6s18;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20875.inp" -scrdir="/scratch/" chk=000280062-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 000280062 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 16 16 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 0 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 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 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| 0.000157 0.000058 0.123427 0.028870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.545786e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1884.9203675843 264 624 264 85 85 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 36 36 36 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 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:21,22,13,15,14,16,19,20,9,10,17,18,11,12,23,24,7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;;;s7s9;s8s10;s9;s10s13;s9;s10s15;s11;s12;s1s17;s2s18;s19;s20;s3s5s17;s4s6s18;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.946196 0.000000 4.655757 8.136295 0.000000 8.138627 4.655913 6.836682 0.000000 4.263529 10.339322 2.317595 8.877816 0.000000 10.341070 4.263204 8.877484 2.317546 11.028391 0.000000 1.477129 8.546606 4.354699 6.821535 4.720677 8.966820 0.000000 8.546564 1.477011 6.819214 4.355168 8.965193 4.720548 7.174242 0.000000 3.651315 6.425308 3.193615 5.029562 4.719109 7.105759 2.413213 5.043672 0.000000 6.425550 3.651234 5.027615 3.194829 7.104535 4.719695 5.043944 2.413132 2.851828 0.000000 2.249906 7.886798 3.044084 6.292003 3.814247 8.459776 1.359596 6.483098 1.482448 4.332804 0.000000 7.887058 2.249934 6.289951 3.044609 8.458378 3.814350 6.483382 1.359657 4.332784 1.482437 5.813086 0.000000 4.281882 6.012420 4.395490 4.017930 5.950040 6.109663 2.875226 4.780866 1.421470 2.450684 2.499564 3.822858 0.000000 5.668917 4.731771 5.173498 2.949611 7.022899 4.838522 4.237696 3.634487 2.459013 1.418376 3.799611 2.541259 1.406160 0.000000 4.731459 5.668323 2.949079 5.175871 4.838252 7.024372 3.634131 4.237006 1.418416 2.459039 2.541176 3.799532 2.444313 2.825625 0.000000 6.012228 4.281293 4.016774 4.397662 6.108923 5.951339 4.780670 2.874461 2.450663 1.421554 3.822762 2.499512 2.814181 2.444327 1.406103 0.000000 2.268309 8.945993 2.404951 7.356609 2.418715 9.558668 2.326799 7.528090 2.693554 5.457393 1.459089 6.920369 3.847301 5.091612 3.325124 4.706768 0.000000 8.946600 2.268306 7.355086 2.405098 9.557631 2.418702 7.528676 2.326773 5.457709 2.693731 6.920726 1.459110 4.706943 3.325113 5.092065 3.847794 8.042903 0.000000 1.382988 10.118348 3.706596 8.384094 2.914010 10.621472 2.330998 8.692275 3.745226 6.593558 2.279612 8.072782 4.693318 6.046771 4.568058 5.947431 1.401458 9.176738 0.000000 10.118752 1.382973 8.382280 3.706581 10.620150 2.913650 8.692674 2.330913 6.593673 3.745311 8.072920 2.279661 5.947667 4.568249 6.046809 4.693378 9.176523 1.401482 10.335790 0.000000 2.449938 11.551581 4.578140 9.773916 2.991472 12.034802 3.726328 10.117662 5.210914 8.048113 3.761314 9.523977 6.168432 7.524212 5.937022 7.333753 2.661817 10.628482 1.490495 11.786764 0.000000 11.552087 2.449891 9.772286 4.577927 12.033577 2.990931 10.118140 3.726207 8.048312 5.211032 9.524212 3.761366 7.334033 5.937220 7.524358 6.168588 10.628373 2.661868 11.786869 1.490492 13.237513 0.000000 3.657478 9.171854 1.399614 7.710373 1.259857 9.860128 3.766938 7.790006 3.468907 5.867048 2.685962 7.244089 4.713568 5.767951 3.627469 4.919028 1.467276 8.351002 2.496636 9.430871 3.197082 10.856328 0.000000 9.173333 3.657377 7.709806 1.399631 9.859922 1.259864 7.791416 3.766999 5.868150 3.469531 7.245297 2.686149 4.919616 3.627617 5.769381 4.714917 8.351828 1.467293 9.431941 2.496466 10.857281 3.196830 8.673139 0.000000 3.951681 6.883460 4.984832 4.390655 6.238565 6.517180 2.610735 5.728415 2.175258 3.442020 2.690338 4.708903 1.094179 2.171442 3.433551 3.908281 4.023281 5.417929 4.589058 6.700909 6.011784 8.016828 5.070773 5.417110 0.000000 6.332237 4.794236 6.165342 2.452667 7.972823 4.210630 4.899738 3.964154 3.444186 2.180090 4.664080 2.774553 2.165400 1.092084 3.917682 3.438001 5.991371 3.105323 6.843278 4.377195 8.309838 5.600900 6.729102 3.115939 2.494135 0.000000 4.793462 6.331487 2.453646 6.168030 4.211064 7.974599 3.963354 4.898888 2.180104 3.444267 2.774335 4.664036 3.437966 3.917701 1.092102 2.165407 3.105537 5.991963 4.376853 6.843344 5.600597 8.310035 3.116636 6.730811 4.340520 5.009768 0.000000 6.883124 3.950622 4.390075 4.987057 6.516736 6.239916 5.728067 2.609375 3.442034 2.175281 4.708818 2.690151 3.908276 3.433527 2.171433 1.094175 5.417901 4.023777 6.700683 4.588950 8.016573 6.011795 5.416878 5.072210 5.002332 4.340521 2.494220 0.000000 3.189977 11.763032 4.644369 10.364365 2.825481 12.580728 4.357356 10.306567 5.616382 8.390456 4.237814 9.840341 6.729209 8.028814 6.116248 7.520350 3.026825 11.027244 2.143512 12.112033 1.103675 13.581732 3.265658 11.374066 6.714967 8.894079 5.596588 8.081049 0.000000 2.504049 12.198284 5.602519 10.334384 4.091689 12.597396 3.959573 10.767605 5.824862 8.674960 4.342571 10.154390 6.637615 8.028164 6.682226 8.062886 3.500396 11.238215 2.136584 12.412729 1.101597 13.858323 4.245520 11.434999 6.332690 8.733132 6.433529 8.803831 1.803408 0.000000 3.194674 11.929644 4.537174 9.856285 2.755255 12.146312 4.358504 10.528233 5.607892 8.389075 4.230391 9.855683 6.525032 7.859968 6.325719 7.694332 3.014266 10.883125 2.143532 12.083086 1.103836 13.505590 3.196326 11.005080 6.352110 8.623945 5.998874 8.370412 1.763166 1.804397 0.000000 11.763646 3.189915 10.362834 4.644283 12.579679 2.825067 10.307102 4.357176 8.390675 5.616499 9.840625 4.237860 7.520751 6.116579 8.028888 6.729266 11.027221 3.026870 12.112255 2.143508 13.581884 1.103676 11.373229 3.265461 8.081486 5.597133 8.894147 6.714790 13.991153 14.134498 13.867218 0.000000 12.198514 2.503960 10.332419 5.602330 12.595847 4.091140 10.767837 3.959382 8.674922 5.824859 10.154357 4.342573 8.063115 6.682460 8.027926 6.637406 11.237832 3.500413 12.412550 2.136561 13.858032 1.101595 11.433752 4.245267 8.804132 6.434068 8.732834 6.332202 14.134040 14.493796 14.169543 1.803417 0.000000 11.930385 3.194669 9.855060 4.536679 12.145327 2.754569 10.528946 4.358497 8.389543 5.608141 9.856204 4.230484 7.694552 6.325728 7.860644 6.525714 10.883284 3.014348 12.083435 2.143541 13.505808 1.103837 11.004408 3.196005 8.370438 5.998636 8.624862 6.352898 13.867274 14.170038 13.687975 1.763154 1.804407 0.000000 5.510087 8.610361 0.995832 7.404790 2.368735 9.365483 5.320806 7.355370 4.153986 5.728707 4.028784 6.882821 5.316201 5.995308 3.759880 4.671153 3.249381 7.897930 4.438112 8.866384 5.085562 10.209172 1.956441 8.241233 5.922001 6.974418 3.164193 4.869999 5.037616 6.159415 4.903108 10.865755 10.740648 10.214544 0.000000 8.613498 5.510069 7.405475 0.995833 9.366468 2.368575 7.358427 5.321185 5.731189 4.155303 6.885552 4.029269 4.672734 3.760653 5.998147 5.318629 7.900136 3.249453 8.868957 4.437912 10.211569 5.085075 8.242451 1.956410 4.871030 3.163445 6.977655 5.924470 10.867987 10.743427 10.216546 5.037316 6.158937 4.902241 7.938887 0.000000 C16H12N2O6 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 0 0 0 0 316.18099999999976 AuxInfo=1/0/N:21,22,13,15,14,16,19,20,9,10,17,18,11,12,23,24,7,8,3,5,4,6,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,21)(20,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1,22.1/rA:36OOOOO1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;;;s1;s2;;;s7s9;s8s10;s9;s10s13;s9;s10s15;s11;s12;s1s17;s2s18;s19;s20;s3s5s17;s4s6s18;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6281160 0.0909776 0.0881563 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= 14196 NPrTT= 74460 LenC2= 11177 LenP2D= 35436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.39D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 247 247 247 247 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1175.83251370374 -1175.20726814654 0.625245557192 -1175.98655571110 -0.779287564560 -1176.12841505692 -0.141859345813 -1176.21952153010 -0.091106473186 -1176.25206407591 -0.032542545807 -1176.25500798641 -0.002943910502 -1176.25557589393 -0.000567907519 -1176.25564556961 -0.000069675677 -1176.25565301675 -0.000007447146 -1176.25569015520 -0.000037138443 -1176.25568801023 0.000002144964 -1176.25569088009 -0.000002869852 -1176.25569084579 0.000000034298 -1176.25569091091 -0.000000065126 -1176.25569091472 -0.000000003802 -1176.25569091532 -0.000000000609 -1176.25569091530 0.000000000020 -1176.25569091538 -0.000000000071 -1176.25569092 19 1.171016953451e+03 -6.519891475777e+03 2.287698463827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133362. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 6.99D+02 1.54D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.77D+02 3.52D+00. 108 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.11D+00 1.44D-01. 108 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.17D-03 3.39D-03. 95 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 2.42D-07 3.89D-05. 22 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 3.04D-11 3.63D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 8.48D-15 8.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 552 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.356 12.321 178.908 -0.009 0.003 131.660 599.688 34.071 403.748 -0.016 0.007 247.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3206.700S 2018-03-22T00:04:19.000+01:00 -18.86545 -18.86543 -18.82341 -18.82340 -18.77679 -18.77678 -14.06547 -14.06547 -10.05803 -10.05802 -10.00760 -10.00759 -9.97391 -9.97389 -9.95271 -9.95269 -9.93923 -9.93921 -9.92298 -9.92298 -9.91908 -9.91906 -9.91840 -9.91839 -1.05856 -1.05852 -1.02988 -1.02987 -0.94696 -0.94696 -0.83661 -0.83247 -0.78667 -0.76719 -0.76538 -0.70622 -0.69159 -0.68472 -0.68067 -0.62475 -0.62101 -0.60910 -0.56764 -0.56288 -0.54006 -0.52754 -0.51483 -0.49965 -0.49623 -0.46045 -0.44482 -0.44156 -0.44089 -0.42951 -0.42561 -0.41996 -0.41292 -0.40801 -0.40409 -0.40217 -0.39414 -0.38551 -0.38274 -0.37934 -0.37717 -0.37042 -0.36436 -0.35732 -0.34968 -0.34618 -0.34036 -0.32947 -0.31644 -0.30241 -0.28817 -0.28808 -0.28116 -0.27827 -0.27652 -0.25271 -0.25090 -0.24705 -0.24572 -0.23675 -0.22582 -0.09779 -0.09465 -0.09356 -0.06496 -0.04751 -0.02999 -0.00255 -0.00147 0.02697 0.02924 0.03648 0.04848 0.08227 0.08851 0.08864 0.09087 0.09517 0.10427 0.11740 0.12038 0.13200 0.13957 0.14682 0.14908 0.15459 0.15864 0.16667 0.16765 0.16820 0.17694 0.17924 0.18397 0.19682 0.20040 0.20980 0.21567 0.22777 0.22856 0.23192 0.23784 0.24759 0.26154 0.26269 0.27248 0.27497 0.28038 0.28261 0.28884 0.29000 0.29649 0.31117 0.31230 0.31973 0.33052 0.33360 0.33734 0.33999 0.34169 0.34643 0.35055 0.36583 0.36792 0.37066 0.37851 0.38162 0.38593 0.39748 0.40402 0.41619 0.41706 0.42512 0.42905 0.43958 0.45456 0.45694 0.45924 0.47774 0.48235 0.48467 0.48684 0.49429 0.49721 0.51162 0.51817 0.52190 0.52622 0.56677 0.57090 0.57734 0.58591 0.60595 0.61459 0.61478 0.62228 0.62977 0.64067 0.64267 0.65925 0.66272 0.66793 0.68750 0.69230 0.71024 0.72526 0.73006 0.75299 0.76611 0.77262 0.78059 0.79849 0.80176 0.82297 0.84099 0.85253 0.86650 0.86713 0.86890 0.88560 0.89297 0.89660 0.92681 0.92850 0.96943 0.98384 0.98573 1.00330 1.02150 1.02241 1.03619 1.04371 1.05399 1.05868 1.05987 1.07945 1.12544 1.12594 1.14066 1.14596 1.15767 1.16767 1.20533 1.22973 1.24314 1.27972 1.30769 1.36872 1.39389 1.40494 1.48497 1.58592 1.58711 1.68511 1.69061 1.73271 1.73523 22.24394 22.37188 22.45436 22.50569 22.50900 22.54189 22.56640 22.57186 22.60593 22.61140 22.65710 22.66415 22.71055 22.72536 22.72593 22.78605 31.46636 31.47731 41.43772 41.43905 41.47697 41.47832 41.53675 41.53731 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 33 34 35 36 O O O O O O N N C 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 -0.200390 -0.200342 -0.424280 -0.424297 -0.253100 -0.253113 -0.058372 -0.058498 0.368461 0.368249 0.055748 0.055934 -0.383021 -0.343464 -0.343477 -0.382847 -0.087901 -0.087929 0.293632 0.293605 -0.752763 -0.752741 0.114880 0.114905 0.261043 0.250095 0.250040 0.261090 0.263133 0.246209 0.262876 0.263137 0.246200 0.262879 0.387209 0.387210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N N C C C C C C C C C C C C C C C C -0.200390 -0.200342 -0.037070 -0.037087 -0.253100 -0.253113 -0.058372 -0.058498 0.368461 0.368249 0.055748 0.055934 -0.121979 -0.093369 -0.093437 -0.121757 -0.087901 -0.087929 0.293632 0.293605 0.019455 0.019475 0.114880 0.114905 0.00000 -4.13912122e-04 2.86807012e-04 1.12866821e+00 3.61356371e+02 1.23209769e+01 1.78907791e+02 -8.90678257e-03 3.40116834e-03 1.31659976e+02 -7.5001 -1.7441 -0.0009 -0.0008 0.0003 4.4763 15.5430 20.4492 24.2438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7048 20.0443 23.9996 30.6587 32.6392 44.8129 53.0498 76.1345 96.7636 97.8272 148.1443 163.4413 186.6136 195.8403 202.2229 224.8058 245.9190 276.0001 281.2543 324.2859 344.1234 390.0082 391.5184 402.3223 406.9806 431.2822 455.2210 506.1686 541.8968 573.0563 582.0887 583.3117 608.4171 609.0749 629.7701 640.3371 651.3886 676.7888 679.3236 693.4137 716.0175 741.4032 743.9971 764.1808 772.0918 808.4216 811.1328 843.3535 857.0697 937.9261 938.5724 963.2286 963.3035 969.4588 978.2430 1009.5068 1010.8562 1020.4438 1036.4395 1036.4520 1117.6319 1125.1052 1134.8290 1172.4994 1178.4149 1209.4972 1243.9681 1244.5449 1306.0735 1312.6055 1334.9404 1351.2016 1382.6422 1388.5393 1403.4586 1405.7005 1408.6858 1424.0819 1433.7290 1442.4544 1442.4707 1457.2382 1457.5989 1527.4993 1555.0123 1568.3669 1578.4811 1624.3292 1626.3630 1628.5139 3003.3853 3003.3926 3085.4671 3085.4716 3121.5325 3121.5560 3156.8647 3156.8755 3184.1798 3187.9911 3515.2253 3515.2668 1.7315 1.1872 2.4736 5.2047 4.6696 4.8305 5.1980 4.9432 5.0654 5.1397 7.8204 6.8690 5.1286 5.4865 8.1010 5.2029 4.6289 4.0062 4.0294 5.4328 8.5618 6.5545 7.6659 7.5126 2.8688 5.8689 6.4216 4.3218 6.2185 3.7307 1.4670 1.5337 3.9490 3.7421 4.8587 4.9527 4.6800 4.5832 5.0655 5.6046 6.2178 4.7499 7.3401 6.3899 6.8458 11.1978 7.2454 1.2490 1.9244 3.9078 3.9482 3.6201 3.5936 1.4113 1.3994 2.9106 3.1247 3.0374 1.5151 1.5155 4.8694 1.7067 2.1184 2.2575 2.2828 1.1178 4.7509 4.3186 1.7969 3.8888 2.3622 4.5080 4.3953 5.4843 1.5244 1.3189 2.4716 3.2253 6.3235 1.0447 1.0465 1.1641 1.1949 3.5749 8.3795 10.3112 8.7558 6.3736 7.9325 7.8824 1.0365 1.0365 1.0963 1.0963 1.1013 1.1013 1.0897 1.0897 1.0949 1.0964 1.0640 1.0640 0.0002 0.0003 0.0008 0.0029 0.0029 0.0057 0.0086 0.0169 0.0279 0.0290 0.1011 0.1081 0.1052 0.1240 0.1952 0.1549 0.1649 0.1798 0.1878 0.3366 0.5974 0.5874 0.6923 0.7165 0.2800 0.6432 0.7840 0.6524 1.0759 0.7218 0.2929 0.3075 0.8613 0.8179 1.1354 1.1965 1.1700 1.2369 1.3773 1.5877 1.8782 1.5383 2.3938 2.1985 2.4044 4.3118 2.8086 0.5234 0.8329 2.0254 2.0492 1.9789 1.9647 0.7815 0.7890 1.7477 1.8812 1.8635 0.9589 0.9592 3.5836 1.2729 1.6074 1.8285 1.8677 0.9634 4.3315 3.9411 1.8060 3.9476 2.4802 4.8493 4.9506 6.2300 1.7691 1.5355 2.8897 3.8538 7.6584 1.2807 1.2830 1.4565 1.4958 4.9144 11.9381 14.9436 12.8536 9.9080 12.3622 12.3166 5.5084 5.5085 6.1495 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