Gaussian 09 GINC-KIMIK2031 CBGUSER 000078597 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1O1ONC3C3CCCCC3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11791.inp" -scrdir="/scratch/" chk=000078597.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 11 12 13 24 11 12 13 6 7 11 8 12 9 14 15 10 16 17 10 18 19 20 21 22 23 1.2191 1.219 1.4146 0.9724 1.3731 1.3725 1.4494 1.3357 1.4841 1.4687 1.4842 1.4691 1.538 1.0956 1.0963 1.5381 1.0954 1.0963 1.5358 1.0979 1.096 1.0979 1.0959 1.0939 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 11 12 6 6 7 5 5 8 5 5 5 9 9 14 6 6 6 10 10 16 7 7 7 10 10 18 8 8 8 9 9 20 1 1 4 2 2 4 3 3 3 4 4 22 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 24 12 13 13 7 11 11 8 12 12 9 14 15 14 15 15 10 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 4 5 5 4 6 6 4 22 23 22 23 23 107.1309 111.474 123.8051 124.7194 124.8115 108.5018 126.6797 124.7849 108.5497 126.6562 111.0284 110.6619 108.9354 109.2337 109.4942 107.4095 111.0375 110.6666 108.9199 109.2309 109.4921 107.416 112.2708 109.2957 109.4973 108.9131 109.9277 106.7799 112.2777 109.2975 109.4953 108.9071 109.9294 106.777 129.5945 124.6534 105.752 129.7728 124.5064 105.7208 109.0263 108.8957 108.9766 109.5366 109.7562 110.6204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 5 12 12 12 5 5 8 8 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 13 13 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 22 23 1 5 1 5 2 6 2 6 3 22 23 3 22 23 8 12 8 12 9 14 15 9 14 15 1 4 1 4 10 16 17 10 16 17 2 4 2 4 10 18 19 10 18 19 10 18 19 9 20 21 9 20 21 9 20 21 8 20 21 8 20 21 8 20 21 -179.8876 -60.4209 60.3317 -179.6459 0.2112 -0.0803 179.7768 179.495 -0.3982 -0.0658 -179.9591 -90.196 150.7359 29.1011 89.3122 -29.7559 -151.3907 1.6357 -179.4112 -179.2759 -0.3228 12.9056 134.3829 -107.7491 -166.0165 -44.5391 73.3288 179.9497 0.0836 -0.9836 179.1504 12.8675 134.3506 -107.7802 -165.8953 -44.4122 73.457 -179.4549 0.4455 -0.5267 179.3738 -41.4707 79.4927 -163.8632 -163.781 -42.8176 73.8265 78.8532 -160.1834 -43.5393 -41.4373 79.5242 -163.8352 -163.7576 -42.796 73.8445 78.8717 -160.1667 -43.5262 57.6002 -63.5857 179.7518 -63.5831 175.231 58.5685 179.7485 58.5626 -58.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4755 LenP2D= 16652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.10D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00518 0.00523 0.00582 0.01040 0.01321 0.01393 0.01499 0.01534 0.01682 0.01886 0.02883 0.02938 0.04168 0.04344 0.04383 0.04840 0.05236 0.05789 0.05922 0.07004 0.07484 0.07976 0.08157 0.08166 0.08997 0.09195 0.09210 0.11318 0.11768 0.12205 0.13741 0.16764 0.18614 0.19722 0.22773 0.23353 0.24347 0.24704 0.24987 0.25000 0.25632 0.27868 0.28065 0.28273 0.33065 0.33162 0.33797 0.33917 0.33966 0.33999 0.34091 0.34133 0.34167 0.34182 0.34227 0.34363 0.34385 0.35196 0.38121 0.41980 0.45476 0.49107 0.52893 0.54058 0.94144 0.95809 RFO step: Lambda=-5.29248182D-07. 1 2 3 0.00156165 0.00000339 0.00000000 0.00000364 0.00000321 0.00000321 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 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 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 2.37018 2.37028 2.78475 1.87327 2.70207 2.70167 2.72205 2.58560 2.83774 2.84008 2.83714 2.83951 2.93516 2.09112 2.09664 2.93380 2.09092 2.09662 2.93323 2.09417 2.08883 2.09375 2.08886 2.09258 2.09251 1.90662 1.92208 2.17739 2.17614 2.17888 1.90124 2.20292 2.17852 1.90180 2.20285 1.91859 1.92410 1.90660 1.94323 1.92839 1.84144 1.91634 1.92301 1.91019 1.94236 1.92809 1.84260 1.95322 1.90496 1.91380 1.90271 1.91997 1.86707 1.95314 1.90488 1.91435 1.90278 1.91904 1.86757 2.18551 2.24758 1.84981 2.18556 2.24764 1.84983 1.87529 1.93548 1.93544 1.88508 1.88603 1.94377 -3.13863 -1.08214 1.08693 3.11971 0.00164 -0.14884 3.01628 -3.12817 -0.00382 0.14027 -3.01857 -1.49540 2.69885 0.59401 1.50112 -0.58782 -2.69266 0.01767 -3.12835 -3.14096 -0.00379 0.23767 2.38632 -1.88100 -2.88395 -0.73530 1.28056 -3.11550 0.00144 0.00876 3.12570 0.25016 2.39548 -1.86899 -2.88624 -0.74093 1.27779 3.12827 0.00474 -0.01783 -3.14135 -0.75706 1.35059 -2.89262 -2.89444 -0.78679 1.25319 1.34851 -2.82702 -0.78705 -0.76945 1.33818 -2.90416 -2.90330 -0.79567 1.24518 1.33893 -2.83662 -0.79577 1.07000 -1.03886 -3.08116 -1.03896 3.13537 1.09306 -3.08116 1.09317 -0.94914 0.00015 0.00015 -0.00006 0.00003 0.00001 0.00001 0.00015 0.00010 0.00000 0.00024 0.00000 0.00023 0.00007 0.00003 0.00001 0.00007 0.00003 0.00001 0.00002 0.00001 0.00004 0.00000 0.00004 0.00004 0.00004 0.00007 0.00006 -0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00004 0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00003 0.00002 0.00000 0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00016 0.00020 -0.00007 -0.00016 -0.00012 -0.00009 -0.00001 -0.00005 -0.00007 -0.00004 -0.00009 -0.00005 -0.00006 -0.00003 -0.00003 -0.00006 -0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00005 -0.00006 -0.00004 -0.00001 -0.00011 -0.00011 -0.00001 -0.00004 0.00005 -0.00003 -0.00003 0.00007 0.00011 0.00004 -0.00008 -0.00009 -0.00011 0.00013 0.00011 0.00004 -0.00010 -0.00007 -0.00014 0.00015 0.00006 0.00012 -0.00008 -0.00004 -0.00001 -0.00006 0.00006 0.00012 -0.00009 -0.00003 -0.00001 -0.00005 0.00020 -0.00023 0.00005 0.00017 -0.00021 0.00004 -0.00009 -0.00012 -0.00013 0.00014 0.00017 0.00003 0.00007 0.00012 -0.00001 0.00096 0.00086 -0.00131 -0.00141 -0.00091 -0.00091 0.00136 0.00136 0.00144 0.00155 0.00133 -0.00115 -0.00104 -0.00126 -0.00011 -0.00008 -0.00012 -0.00010 0.00000 -0.00001 0.00012 0.00002 0.00000 0.00014 -0.00057 -0.00046 -0.00059 -0.00047 0.00001 0.00003 0.00017 -0.00001 0.00001 0.00015 0.00062 0.00061 0.00064 0.00064 0.00020 0.00027 0.00023 0.00014 0.00021 0.00016 0.00010 0.00017 0.00013 0.00019 0.00027 0.00023 0.00010 0.00019 0.00014 0.00005 0.00013 0.00009 -0.00035 -0.00052 -0.00044 -0.00052 -0.00068 -0.00060 -0.00042 -0.00059 -0.00050 0.00015 0.00015 0.00003 0.00007 0.00001 0.00003 0.00032 0.00020 0.00000 0.00065 -0.00001 0.00061 0.00025 0.00008 0.00003 0.00024 0.00008 0.00004 0.00003 0.00001 0.00013 0.00001 0.00014 0.00009 0.00009 0.00039 0.00016 -0.00032 -0.00027 0.00007 -0.00006 0.00000 0.00011 -0.00006 -0.00005 -0.00007 0.00016 0.00004 -0.00004 -0.00003 -0.00006 -0.00008 0.00015 0.00003 0.00000 -0.00006 -0.00003 0.00016 -0.00010 -0.00005 0.00009 -0.00015 0.00005 0.00013 -0.00009 -0.00006 0.00011 -0.00013 0.00004 -0.00012 0.00009 -0.00003 -0.00009 0.00014 -0.00001 -0.00020 0.00029 0.00032 -0.00016 -0.00016 -0.00011 0.00014 -0.00002 0.00027 -0.00086 0.00125 -0.00447 -0.00235 -0.00261 -0.00021 0.00099 0.00339 0.00202 0.00188 0.00220 -0.00207 -0.00221 -0.00189 -0.00001 0.00098 0.00082 0.00181 -0.00013 -0.00012 -0.00007 -0.00110 -0.00109 -0.00104 0.00030 -0.00192 0.00115 -0.00107 -0.00008 -0.00003 0.00003 -0.00124 -0.00119 -0.00113 0.00148 -0.00103 0.00248 -0.00002 0.00026 0.00041 0.00038 0.00014 0.00028 0.00025 0.00025 0.00039 0.00036 0.00024 0.00040 0.00035 0.00010 0.00026 0.00021 0.00017 0.00034 0.00029 -0.00029 -0.00033 -0.00037 -0.00032 -0.00037 -0.00040 -0.00034 -0.00039 -0.00042 0.00000 -0.00001 0.00022 0.00000 -0.00015 -0.00009 0.00023 0.00018 -0.00005 0.00058 -0.00006 0.00052 0.00020 0.00002 0.00000 0.00021 0.00002 0.00002 0.00005 0.00001 0.00010 0.00001 0.00010 0.00003 0.00002 0.00035 0.00014 -0.00045 -0.00041 0.00006 -0.00010 0.00005 0.00008 -0.00010 0.00002 0.00004 0.00020 -0.00004 -0.00013 -0.00014 0.00008 0.00003 0.00020 -0.00008 -0.00007 -0.00020 0.00011 0.00022 0.00002 -0.00013 0.00005 -0.00016 -0.00001 0.00019 0.00002 -0.00015 0.00008 -0.00014 -0.00001 0.00007 -0.00014 0.00002 0.00008 -0.00007 0.00003 -0.00029 0.00017 0.00020 -0.00002 0.00001 -0.00008 0.00021 0.00010 0.00026 0.00010 0.00211 -0.00578 -0.00376 -0.00352 -0.00113 0.00235 0.00475 0.00345 0.00342 0.00353 -0.00322 -0.00325 -0.00314 -0.00012 0.00089 0.00070 0.00171 -0.00012 -0.00013 0.00005 -0.00108 -0.00109 -0.00090 -0.00027 -0.00237 0.00056 -0.00154 -0.00007 0.00000 0.00021 -0.00125 -0.00118 -0.00098 0.00210 -0.00041 0.00312 0.00061 0.00046 0.00068 0.00060 0.00027 0.00049 0.00042 0.00035 0.00057 0.00049 0.00043 0.00067 0.00058 0.00020 0.00044 0.00036 0.00023 0.00047 0.00038 -0.00064 -0.00085 -0.00080 -0.00084 -0.00105 -0.00100 -0.00076 -0.00097 -0.00093 2.37017 2.37027 2.78497 1.87328 2.70192 2.70158 2.72228 2.58578 2.83769 2.84066 2.83708 2.84003 2.93536 2.09114 2.09664 2.93401 2.09093 2.09663 2.93329 2.09418 2.08893 2.09376 2.08896 2.09261 2.09253 1.90696 1.92222 2.17694 2.17574 2.17894 1.90114 2.20298 2.17860 1.90170 2.20287 1.91862 1.92430 1.90657 1.94310 1.92825 1.84151 1.91637 1.92320 1.91011 1.94230 1.92789 1.84271 1.95344 1.90498 1.91367 1.90276 1.91981 1.86706 1.95333 1.90491 1.91420 1.90286 1.91890 1.86755 2.18558 2.24744 1.84983 2.18564 2.24757 1.84987 1.87500 1.93566 1.93564 1.88506 1.88604 1.94369 -3.13843 -1.08203 1.08719 3.11980 0.00375 -0.15462 3.01252 -3.13169 -0.00494 0.14262 -3.01382 -1.49194 2.70228 0.59754 1.49790 -0.59107 -2.69580 0.01755 -3.12746 -3.14026 -0.00208 0.23754 2.38619 -1.88095 -2.88503 -0.73639 1.27966 -3.11577 -0.00094 0.00932 3.12416 0.25010 2.39548 -1.86878 -2.88749 -0.74211 1.27681 3.13036 0.00433 -0.01470 -3.14074 -0.75660 1.35127 -2.89202 -2.89417 -0.78630 1.25360 1.34886 -2.82646 -0.78655 -0.76902 1.33885 -2.90358 -2.90310 -0.79522 1.24553 1.33916 -2.83615 -0.79539 1.06936 -1.03971 -3.08196 -1.03980 3.13432 1.09206 -3.08193 1.09219 -0.95006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000043 0.007867 0.001563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097112e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 11 12 13 24 11 12 13 6 7 11 8 12 9 14 15 10 16 17 10 18 19 20 21 22 23 1.2542 1.2543 1.4736 0.9913 1.4299 1.4297 1.4404 1.3682 1.5017 1.5029 1.5013 1.5026 1.5532 1.1066 1.1095 1.5525 1.1065 1.1095 1.5522 1.1082 1.1054 1.108 1.1054 1.1073 1.1073 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 13 11 11 12 6 6 7 5 5 8 5 5 5 9 9 14 6 6 6 10 10 16 7 7 7 10 10 18 8 8 8 9 9 20 1 1 4 2 2 4 3 3 3 4 4 22 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 24 12 13 13 7 11 11 8 12 12 9 14 15 14 15 15 10 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 4 5 5 4 6 6 4 22 23 22 23 23 109.241 110.1271 124.7554 124.6838 124.8407 108.933 126.2183 124.8203 108.965 126.2142 109.9269 110.2428 109.2403 111.339 110.4887 105.5066 109.7982 110.1802 109.4456 111.2893 110.4712 105.5733 111.9112 109.1462 109.6525 109.0174 110.0064 106.9752 111.9067 109.1418 109.6843 109.0211 109.9529 107.0036 125.2204 128.7771 105.9866 125.2235 128.7802 105.9877 107.4463 110.8951 110.8927 108.007 108.0615 111.3699 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 24 24 24 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 5 12 12 12 5 5 8 8 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 13 13 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 22 23 1 5 1 5 2 6 2 6 3 22 23 3 22 23 8 12 8 12 9 14 15 9 14 15 1 4 1 4 10 16 17 10 16 17 2 4 2 4 10 18 19 10 18 19 10 18 19 9 20 21 9 20 21 9 20 21 8 20 21 8 20 21 8 20 -179.8305 -62.0019 62.2765 178.7459 0.094 -8.5279 172.8201 -179.2309 -0.2187 8.0367 -172.9511 -85.6799 154.6328 34.0344 86.0077 -33.6796 -154.278 1.0122 -179.2412 -179.9638 -0.2172 13.6173 136.7261 -107.7733 -165.2384 -42.1296 73.371 -178.5051 0.0823 0.5021 179.0894 14.3333 137.2508 -107.0853 -165.3696 -42.4521 73.2118 179.2365 0.2717 -1.0213 -179.9862 -43.3766 77.3831 -165.7349 -165.8393 -45.0796 71.8024 77.2639 -161.9765 -45.0945 -44.0863 76.6722 -166.3959 -166.347 -45.5885 71.3434 76.7152 -162.5263 -45.5945 61.3062 -59.5223 -176.5376 -59.5282 179.6433 62.6279 -176.5376 62.6339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1O1ONC3C3CCCCC3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13247 0.85918 0.97642 0.83950 1.32321 1.08428 0.98850 0.41185 0.21301 0.34657 1.13247 0.85918 0.97646 0.83972 1.32402 1.08408 0.98771 0.41225 0.21279 0.34586 1.13231 0.85949 0.94741 0.89169 1.01881 1.37194 1.07465 0.24042 0.51844 0.35133 1.15908 0.83102 0.82825 0.64812 0.98399 0.99530 1.17046 0.09183 0.01701 0.43543 1.17430 0.81370 0.75257 0.45298 0.91173 0.94884 0.76591 -0.03699 -0.11007 0.21999 1.17430 0.81370 0.75257 0.45419 0.91137 0.94900 0.76578 -0.03276 -0.10927 0.21824 1.17418 0.81421 0.72478 0.61841 0.86167 0.91369 0.93610 0.07293 0.15792 0.21585 1.17418 0.81421 0.72482 0.61841 0.86549 0.91409 0.93179 0.08135 0.15928 0.20620 1.17426 0.81426 0.72307 0.61713 0.88581 0.87253 0.91516 0.14896 0.07893 0.19420 1.17426 0.81426 0.72308 0.61730 0.89073 0.87237 0.91062 0.16011 0.07883 0.18256 1.17441 0.81386 0.79639 0.17627 0.92995 0.87434 0.74689 0.14413 0.09097 0.15864 1.17441 0.81387 0.79634 0.17409 0.92962 0.87429 0.74764 0.14603 0.09144 0.15774 1.17431 0.81435 0.75312 0.59827 0.78047 1.02438 0.80530 0.10603 0.20495 0.05914 0.51342 0.23784 0.51366 0.24598 0.51312 0.23487 0.51408 0.24898 0.51761 0.26863 0.51851 0.26060 0.51740 0.26619 0.51857 0.26120 0.51887 0.25161 0.51857 0.25113 0.49618 0.14678 1.1453 0.0674 -1.3676 1.7851 -54.9649 -89.5678 -75.5012 -0.2487 4.7929 -0.4042 18.3797 -16.2232 -2.1566 -0.2487 4.7929 -0.4042 -93.3858 -0.1967 -2.9137 21.3764 0.5606 -8.9510 0.6226 0.3304 2.7145 1.2620 -1659.5012 -915.0474 -158.1202 -2.7088 -7.3398 0.3538 -5.7945 -0.6552 3.1446 -505.0186 -393.4534 -153.0089 4.4738 -2.6251 0.3250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1O1ONC3C3CCCCC3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703650 0.000000 3.552656 3.552298 0.000000 2.384590 2.384481 2.349310 0.000000 2.488573 3.553771 4.329270 2.342429 0.000000 3.553452 2.488373 4.330936 2.342034 1.368238 0.000000 3.184313 4.964321 5.657486 3.799735 1.501667 2.544542 0.000000 4.963815 3.183853 5.654218 3.799069 2.544021 1.501349 3.083489 0.000000 4.645176 5.289730 6.770165 4.776257 2.501474 2.849079 1.553220 2.572498 0.000000 5.291208 4.645700 6.591762 4.774573 2.846665 2.498649 2.573163 1.552498 1.552201 0.000000 1.254244 3.549660 3.222354 1.429874 1.502907 2.337780 2.679689 3.795468 3.943027 4.326790 0.000000 3.549505 1.254299 3.224230 1.429663 2.337990 1.502603 3.795945 2.679085 4.328437 3.940462 2.344213 0.000000 2.983121 2.981078 1.473626 1.440444 3.739361 3.738754 5.145188 5.143539 6.205268 6.185925 2.543174 2.542155 0.000000 3.033296 5.623834 6.062540 4.169331 2.151605 3.338473 1.106572 3.992272 2.210847 3.527235 2.892737 4.420232 5.409169 0.000000 3.383004 5.508539 5.733069 4.243890 2.141036 3.177021 1.109493 3.688086 2.202236 2.974640 3.071180 4.342747 5.489604 1.764070 0.000000 5.631770 3.040903 5.681909 4.171949 3.339480 2.150453 3.995977 1.106466 3.527066 2.209500 4.422711 2.892689 5.372701 4.978277 4.414432 0.000000 5.496806 3.375383 6.257478 4.240887 3.174855 2.143379 3.681314 1.109481 2.969007 2.201368 4.339349 3.072563 5.538251 4.401598 4.476490 1.764757 0.000000 4.923931 5.376774 7.152696 4.964981 2.888062 3.111682 2.183952 2.802606 1.108187 2.181382 4.221610 4.487069 6.377634 2.452314 3.091698 3.859688 2.773480 0.000000 5.361185 6.356441 7.667706 5.772793 3.444290 3.905882 2.188410 3.526808 1.105364 2.192066 4.820216 5.389357 7.183186 2.625590 2.446982 4.370988 3.921973 1.779094 0.000000 5.381727 4.928140 6.464268 4.959465 3.103071 2.878666 2.803070 2.183097 2.181268 1.107966 4.480437 4.213791 6.305054 3.861367 2.780592 2.453390 3.091788 3.092354 2.535085 0.000000 6.356923 5.360848 7.610304 5.772022 3.905051 3.443516 3.527086 2.188195 2.191389 1.105376 5.388847 4.819084 7.176453 4.371084 3.926078 2.621545 2.449280 2.534308 2.495255 1.779253 0.000000 3.963695 2.661669 2.135835 2.070575 4.383133 4.086052 5.850270 5.345083 6.730535 6.578978 3.387323 2.677954 1.107348 6.145775 6.309716 5.478069 5.574865 6.788033 7.769834 6.794651 7.482869 0.000000 2.666771 3.961445 2.135777 2.071243 4.089477 4.383294 5.348523 5.850772 6.545003 6.768112 2.681942 3.386193 1.107310 5.391433 5.699901 6.226641 6.198184 6.654825 7.474509 6.929631 7.782450 1.829197 0.000000 4.267943 4.263685 0.991294 3.212336 5.286624 5.287138 6.606452 6.601713 7.745919 7.576824 4.098741 4.098299 2.029045 6.952123 6.671451 6.592615 7.161268 8.100553 8.643803 7.447335 8.587642 2.419963 2.421603 0.000000 1.4284521 0.5826328 0.4423929 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4738 LenP2D= 16536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.46D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.872975488867 -628.765668847841 0.107306641026 -629.115499509674 -0.349830661833 -629.169872103604 -0.054372593930 -629.183726425329 -0.013854321724 -629.185345794801 -0.001619369473 -629.185414358614 -0.000068563813 -629.185415982853 -0.000001624238 -629.185418181254 -0.000002198402 -629.185467404704 -0.000049223450 -629.185467527927 -0.000000123223 -629.185467543005 -0.000000015079 -629.185467645130 -0.000000102124 -629.185467668290 -0.000000023160 -629.185467669282 -0.000000000992 -629.185467669396 -0.000000000114 -629.185467669405 -0.000000000009 -629.185467669 17 6.274041959369e+02 -3.100060524959e+03 1.028912339513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.50576647e-01 2.65351830e-02 -5.38061017e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.029137422 0.052349999 -0.002634130 -0.029367789 -0.052178830 -0.005077027 0.001321142 -0.001021592 0.032314144 -0.067214143 0.001909876 -0.011233971 0.019313586 0.014859187 0.000133532 0.019082355 -0.014759214 0.003574005 0.003791647 0.002249722 -0.000666974 0.003490580 -0.002057200 0.001223370 0.001309551 -0.001940272 -0.001053898 0.000537867 0.001771309 0.001350987 0.035857973 -0.005588290 0.005385297 0.035427762 0.004902792 0.004520809 0.009792700 -0.001031056 -0.013604942 -0.002529716 0.007530865 -0.001445880 -0.000413154 0.006189098 0.006093700 -0.002831415 -0.007453200 0.001071988 0.000791763 -0.006258660 -0.006096201 0.000574381 -0.000717142 -0.006751251 0.005080569 0.003234529 0.001658258 -0.000626842 0.000701547 0.006653905 0.005348407 -0.003303969 -0.000772100 0.003604443 -0.007577651 -0.010247700 0.004194140 0.008261624 -0.009522811 -0.017398384 -0.000073472 0.005126892 0.067214143 0.015899845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.205030661732 -629.205077466379 -0.000046804647 -629.205076311819 0.000001154561 -629.205078121616 -0.000001809797 -629.205078215583 -0.000000093967 -629.205078285082 -0.000000069499 -629.205078290290 -0.000000005208 -629.205078290984 -0.000000000694 -629.205078291010 -0.000000000026 -629.205078291015 -0.000000000005 -629.205078291 10 6.262830556913e+02 -3.070587064586e+03 1.014942252529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.772746 -18.772701 -18.767012 -14.051538 -10.026393 -10.026301 -9.992357 -9.939434 -9.938967 -9.917868 -9.917786 -9.909810 -9.909500 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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 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13255 0.85912 0.98052 0.85443 1.29720 1.07766 0.98994 0.40887 0.23617 0.35740 1.13255 0.85912 0.98048 0.85463 1.29704 1.07896 0.98882 0.40858 0.23759 0.35627 1.13240 0.85944 0.95015 0.91063 1.02815 1.36611 1.03247 0.27901 0.53013 0.34701 1.15920 0.83101 0.82601 0.68334 0.96618 0.96863 1.16045 0.08836 0.08068 0.45123 1.17438 0.81378 0.75095 0.49814 0.89474 0.93048 0.75843 -0.05260 -0.13366 0.22261 1.17438 0.81378 0.75092 0.49845 0.89458 0.93071 0.75863 -0.04985 -0.13303 0.21997 1.17423 0.81422 0.72284 0.64710 0.85202 0.90585 0.92983 0.07681 0.15672 0.21514 1.17423 0.81422 0.72292 0.64682 0.85765 0.90627 0.92401 0.08703 0.15725 0.20343 1.17430 0.81428 0.72204 0.63262 0.87974 0.86420 0.90954 0.15138 0.08011 0.18610 1.17430 0.81428 0.72208 0.63292 0.88735 0.86432 0.90235 0.16566 0.08092 0.17031 1.17457 0.81390 0.79502 0.24388 0.90408 0.84824 0.72678 0.13232 0.07963 0.16675 1.17457 0.81390 0.79500 0.24327 0.90443 0.84739 0.72752 0.13324 0.08007 0.16589 1.17440 0.81435 0.75170 0.61921 0.78201 1.01518 0.77703 0.10993 0.20069 0.05679 0.50843 0.24313 0.50774 0.25419 0.50830 0.24116 0.50805 0.25683 0.51280 0.27556 0.51433 0.26821 0.51264 0.27326 0.51436 0.26889 0.51084 0.26001 0.51085 0.25993 0.48671 0.16038 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.193857 -0.194044 -0.435499 -0.215083 0.142754 0.141469 -0.494751 -0.493821 -0.414328 -0.414491 0.114837 0.114723 -0.301284 0.248441 0.238073 0.250533 0.235116 0.211640 0.217452 0.214097 0.216751 0.229147 0.229213 0.352910 0.00000 7.08317769e-01 7.74549600e-03 -3.54791972e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8004 0.0197 -0.9018 2.0137 -55.3020 -89.3743 -76.0114 -0.0836 3.2701 -0.3267 18.2606 -15.8117 -2.4488 -0.0836 3.2701 -0.3267 -87.6315 -1.2078 3.4645 24.6891 -0.3234 -0.3936 -0.7513 0.3176 6.9438 1.6068 -1702.2105 -946.2428 -177.7481 -0.7509 -43.2241 0.5287 -5.9924 -11.6799 2.9570 -517.4071 -391.5593 -163.2835 3.6059 -8.0253 0.1628 0 -629.2050783 6.729E-9 8.564E-5 13.5762858,-11.7556447,-1.8206411,-0.0621887,2.4312321,-0.2429051 C01 [X(C9H11N1O3)] 0.7083178 0.0077455 -0.354792 @ -0.000057868 0.000139795 -0.000079707 -0.000081856 -0.000130919 0.000023081 0.000055607 0.000010388 -0.000098009 0.000188004 0.000004532 -0.000193478 0.000239848 0.000011778 -0.000040884 0.000223404 -0.000007442 0.000114643 -0.000071745 0.000034455 0.000002901 -0.000082216 -0.000045803 -0.000019042 0.000029615 -0.000073324 -0.000013502 0.000022023 0.000065301 0.000026615 -0.000192236 -0.000046526 0.000225084 -0.000144534 0.000048705 -0.000120747 -0.000199913 0.000005931 0.000232284 0.000019752 0.000020523 -0.000010567 0.000004062 0.000009473 0.000005443 0.000000813 -0.000026353 0.000016487 0.000000670 -0.000016183 -0.000004151 -0.000002570 0.000005427 -0.000002970 0.000031389 0.000007024 0.000029160 -0.000009687 -0.000019044 0.000009584 0.000030912 -0.000025757 -0.000009715 0.000008311 -0.000007949 -0.000063552 0.000016436 0.000029269 -0.000060732 -0.000028221 0.000006700 0.000031775 170.10119999999995 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1O1ONC3C3CCCCC3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000078597 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1O1ONC3C3CCCCC3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30107.inp" -scrdir="/scratch/" chk=000078597-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 000078597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000240 0.000086 0.010885 0.002918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.281255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.1567036771 152 356 152 48 48 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 24 24 24 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 0 170.10119999999995 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1O1ONC3C3CCCCC3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.703649 0.000000 3.552656 3.552298 0.000000 2.384590 2.384481 2.349310 0.000000 2.488573 3.553771 4.329270 2.342428 0.000000 3.553452 2.488373 4.330936 2.342033 1.368238 0.000000 3.184313 4.964321 5.657487 3.799735 1.501668 2.544543 0.000000 4.963815 3.183853 5.654217 3.799068 2.544020 1.501348 3.083489 0.000000 4.645177 5.289729 6.770166 4.776257 2.501474 2.849079 1.553219 2.572498 0.000000 5.291208 4.645700 6.591762 4.774572 2.846665 2.498649 2.573163 1.552498 1.552201 0.000000 1.254244 3.549660 3.222354 1.429874 1.502907 2.337780 2.679690 3.795468 3.943027 4.326791 0.000000 3.549504 1.254298 3.224230 1.429663 2.337990 1.502603 3.795946 2.679085 4.328437 3.940462 2.344213 0.000000 2.983120 2.981077 1.473625 1.440445 3.739361 3.738754 5.145188 5.143539 6.205267 6.185924 2.543173 2.542155 0.000000 3.033296 5.623834 6.062540 4.169331 2.151605 3.338473 1.106571 3.992271 2.210847 3.527235 2.892737 4.420232 5.409169 0.000000 3.383004 5.508538 5.733070 4.243890 2.141036 3.177021 1.109493 3.688085 2.202236 2.974640 3.071181 4.342746 5.489604 1.764070 0.000000 5.631770 3.040902 5.681910 4.171949 3.339480 2.150453 3.995978 1.106466 3.527066 2.209501 4.422712 2.892689 5.372701 4.978277 4.414432 0.000000 5.496806 3.375383 6.257479 4.240887 3.174855 2.143379 3.681314 1.109482 2.969007 2.201368 4.339349 3.072563 5.538251 4.401598 4.476490 1.764757 0.000000 4.923931 5.376774 7.152696 4.964981 2.888063 3.111682 2.183952 2.802606 1.108187 2.181382 4.221610 4.487068 6.377633 2.452314 3.091698 3.859689 2.773480 0.000000 5.361185 6.356441 7.667706 5.772792 3.444290 3.905883 2.188410 3.526808 1.105364 2.192066 4.820217 5.389357 7.183186 2.625590 2.446982 4.370989 3.921973 1.779094 0.000000 5.381727 4.928140 6.464268 4.959464 3.103070 2.878666 2.803070 2.183098 2.181268 1.107967 4.480437 4.213791 6.305053 3.861367 2.780591 2.453390 3.091788 3.092354 2.535085 0.000000 6.356923 5.360848 7.610305 5.772022 3.905050 3.443516 3.527086 2.188196 2.191389 1.105376 5.388846 4.819084 7.176453 4.371084 3.926077 2.621545 2.449280 2.534308 2.495255 1.779253 0.000000 3.963694 2.661669 2.135835 2.070575 4.383133 4.086052 5.850271 5.345083 6.730535 6.578978 3.387323 2.677954 1.107348 6.145775 6.309717 5.478068 5.574865 6.788033 7.769834 6.794651 7.482869 0.000000 2.666770 3.961445 2.135777 2.071244 4.089476 4.383293 5.348523 5.850771 6.545003 6.768112 2.681941 3.386192 1.107310 5.391433 5.699901 6.226641 6.198184 6.654824 7.474509 6.929630 7.782449 1.829197 0.000000 4.267942 4.263685 0.991293 3.212336 5.286624 5.287138 6.606452 6.601712 7.745919 7.576824 4.098741 4.098299 2.029045 6.952123 6.671451 6.592615 7.161268 8.100553 8.643803 7.447335 8.587642 2.419963 2.421603 0.000000 C9H11NO3 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 0 170.10119999999995 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:24O1O1ONC3C3CCCCC3C3CHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4284523 0.5826328 0.4423929 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4738 LenP2D= 16536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.46D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.892891187203 -628.697193105490 0.195698081713 -629.119397363793 -0.422204258302 -629.188385841229 -0.068988477437 -629.202340979395 -0.013955138166 -629.204943014026 -0.002602034631 -629.205048180885 -0.000105166859 -629.205050391365 -0.000002210480 -629.205054244866 -0.000003853502 -629.205075650280 -0.000021405413 -629.205075474785 0.000000175495 -629.205075838886 -0.000000364101 -629.205075900856 -0.000000061970 -629.205075943799 -0.000000042942 -629.205075947055 -0.000000003256 -629.205075947314 -0.000000000259 -629.205075947330 -0.000000000017 -629.205075947335 -0.000000000005 -629.205075947 18 6.262830661328e+02 -3.070587141035e+03 1.014942295277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408903. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 4.51D+02 1.78D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 2.78D+02 2.87D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 6.37D-01 1.06D-01. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 3.15D-04 2.06D-03. 47 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 2.73D-08 1.82D-05. 6 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 4.84D-12 2.96D-07. 1 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 7.39D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 342 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.834 0.005 128.605 1.626 1.410 70.598 180.036 -0.013 343.556 2.548 9.034 118.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT963.100S 2017-06-13T09:12:49.000+02:00 -18.77275 -18.77270 -18.76701 -14.05154 -10.02639 -10.02630 -9.99236 -9.93943 -9.93897 -9.91787 -9.91779 -9.90981 -9.90950 -0.98954 -0.97100 -0.93935 -0.88097 -0.78997 -0.72495 -0.69818 -0.64869 -0.61061 -0.58230 -0.55694 -0.51020 -0.50092 -0.48140 -0.44337 -0.43538 -0.41706 -0.41109 -0.39977 -0.39923 -0.37848 -0.37782 -0.37025 -0.36558 -0.35260 -0.34946 -0.30330 -0.30228 -0.29972 -0.29950 -0.25842 -0.24441 -0.23695 -0.22825 -0.22313 -0.12699 -0.01252 0.02159 0.04358 0.07909 0.09288 0.09434 0.10133 0.10436 0.11158 0.12772 0.13195 0.13457 0.15206 0.15809 0.16735 0.17364 0.17868 0.18042 0.19068 0.19836 0.20578 0.22585 0.23385 0.24071 0.25066 0.26034 0.27033 0.27386 0.28643 0.29916 0.30838 0.31274 0.32503 0.33434 0.34370 0.35426 0.37526 0.38449 0.39509 0.40332 0.41653 0.42194 0.43906 0.45240 0.45832 0.47506 0.49994 0.50421 0.51584 0.51903 0.55271 0.59213 0.62671 0.62999 0.64440 0.68407 0.70989 0.72715 0.73348 0.77120 0.78080 0.79637 0.82852 0.85715 0.87490 0.91305 0.91394 0.92899 0.94290 0.95110 0.96845 0.98125 1.00514 1.01873 1.06433 1.07920 1.09371 1.09905 1.10508 1.11789 1.15699 1.18201 1.21967 1.26019 1.37772 1.39592 1.42837 1.65204 1.66728 1.71550 22.30212 22.47940 22.50805 22.53647 22.57212 22.59832 22.65403 22.66764 22.76544 31.48650 41.46804 41.52556 41.54396 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 O O O N C C C C C C C C C H H H H H H H H H H H -0.193861 -0.194050 -0.435504 -0.215097 0.142757 0.141467 -0.494736 -0.493814 -0.414344 -0.414489 0.114845 0.114736 -0.301276 0.248438 0.238068 0.250532 0.235114 0.211642 0.217454 0.214096 0.216752 0.229144 0.229211 0.352912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.193861 -0.194050 -0.082592 -0.215097 0.142757 0.141467 -0.008230 -0.008168 0.014753 0.016359 0.114845 0.114736 0.157079 0.00000 7.06118948e-01 7.59302819e-03 -3.59104227e-01 1.29833790e+02 5.26698999e-03 1.28604685e+02 1.62646528e+00 1.41019815e+00 7.05979254e+01 -71.1322 -11.1668 -6.5068 -0.0004 0.0005 0.0006 8.6242 62.2916 106.6722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -71.1279 62.2699 106.6714 113.9761 127.8759 150.6002 211.1197 248.7284 256.0031 275.4527 317.7113 383.4415 439.4309 453.2530 504.0182 539.9532 594.5109 633.1174 704.5440 731.4952 740.2771 818.4476 833.8534 851.5910 896.6573 923.7339 926.8672 945.9968 968.6880 1076.2663 1078.6687 1086.7808 1123.8117 1135.8219 1141.1944 1175.0093 1222.5090 1230.1761 1230.4062 1267.2568 1303.5635 1331.0430 1338.1970 1352.3244 1368.4408 1387.4826 1422.5254 1446.7365 1451.6333 1452.3083 1469.9775 1471.7846 1628.4847 1666.5408 1679.0422 2973.3231 2973.5373 2985.2413 2986.8046 2990.2791 3031.0046 3032.9641 3045.4073 3053.4706 3060.1240 3565.8583 1.2193 4.2990 3.1467 3.2430 3.7531 11.0150 3.9155 3.1217 2.7372 1.9083 6.4868 4.6448 3.6136 2.8530 6.7208 3.0431 6.1646 5.5622 3.8950 6.0567 4.6851 1.8536 2.4490 2.5717 1.5478 3.4683 2.8179 8.1696 2.6227 3.7772 1.9537 2.0833 1.1518 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