Gaussian 09 GINC-KIMIK2029 CBGUSER 000081586 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1366999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,7,9,5,6,10,11,12,3,4,1,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOOO1C3C3C3CC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s9;s3s6s10;s2s4s6;s8;s2;s14;s1;s13;s7;s8;s8;s9;s13;s14;s14;s3;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3215.inp" -scrdir="/scratch/" chk=000081586.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 000081586 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 13 13 14 14 14 15 15 15 16 16 16 17 17 10 16 12 14 11 25 12 7 8 9 7 11 12 18 13 19 20 10 21 11 17 22 15 23 24 26 27 28 29 30 31 32 33 1.3625 1.4261 1.3675 1.4316 1.3641 0.9701 1.237 1.3947 1.4914 1.3949 1.395 1.3949 1.4564 1.0876 1.5068 1.0979 1.0981 1.3949 1.0874 1.3947 1.3378 1.0873 1.5138 1.0956 1.0956 1.0936 1.0951 1.0951 1.0947 1.0946 1.0934 1.0844 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 11 7 7 8 7 7 11 5 5 6 5 5 5 13 13 19 5 5 10 1 1 9 3 3 6 2 2 4 8 8 17 2 2 2 15 15 23 14 14 14 26 26 27 1 1 1 29 29 30 13 13 32 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 16 14 25 8 9 9 11 12 12 6 18 18 13 19 20 19 20 20 10 21 21 9 11 11 6 10 10 4 6 6 17 22 22 15 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 33 117.0227 116.785 110.8654 120.0148 120.0023 119.9829 119.9985 119.0688 120.9327 119.9991 118.9158 121.0806 113.0424 109.7926 109.5893 108.3774 110.7374 104.981 119.9969 120.3481 119.655 119.3849 120.6089 120.0062 120.323 119.6802 119.9969 124.1456 111.494 124.3604 124.2018 117.3391 118.4517 109.0092 109.3781 109.3808 109.8308 109.8361 109.3903 110.9634 110.591 110.596 108.858 108.857 106.8616 110.6477 110.4985 108.2669 110.0778 108.6406 108.6453 120.4435 121.5023 118.054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 14 14 12 12 12 25 25 8 8 9 9 7 7 7 9 9 9 7 7 8 8 11 11 12 12 7 7 12 12 7 7 11 11 5 5 19 19 20 20 5 5 21 21 1 1 9 9 8 8 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 16 16 16 12 12 14 14 14 11 11 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 17 17 17 17 15 15 15 15 15 15 15 15 15 9 11 29 30 31 4 6 15 23 24 6 10 6 18 6 18 13 19 20 13 19 20 10 21 10 21 5 18 5 18 3 10 3 10 2 4 2 4 17 22 17 22 17 22 1 11 1 11 3 6 3 6 32 33 32 33 26 27 28 26 27 28 26 27 28 89.9678 -90.0008 60.5275 -61.6496 179.4797 -0.0011 -179.9409 -179.996 -59.8946 59.8947 -4.3739 175.6031 179.9958 0.7601 0.0133 -179.2223 90.013 -148.8428 -34.0287 -90.0046 31.1396 145.9538 -0.0049 -179.9552 -179.9874 0.0624 -0.0133 179.2055 179.988 -0.7932 179.9819 0.0049 -0.0194 -179.9964 -30.0666 149.9937 149.9347 -30.005 -117.5633 63.4436 120.4948 -58.4983 5.8469 -173.1463 -179.9723 -0.0035 -0.0217 179.9471 -0.0052 179.9719 -179.9737 0.0035 -179.511 0.5891 -0.5283 179.5718 179.9769 -59.1127 59.0644 60.1552 -178.9344 -60.7573 -60.195 60.7154 178.8925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8088 LenP2D= 26176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00165 0.00447 0.00583 0.00738 0.01139 0.01218 0.01625 0.01648 0.01938 0.01997 0.02113 0.02146 0.02158 0.02184 0.02235 0.02254 0.02435 0.02893 0.02955 0.04844 0.05449 0.05528 0.05573 0.05646 0.05834 0.06328 0.08794 0.10114 0.10304 0.10644 0.11128 0.13529 0.13579 0.14984 0.15383 0.15819 0.15909 0.15984 0.15996 0.16000 0.16006 0.16053 0.16076 0.16242 0.20671 0.21123 0.21528 0.22127 0.22793 0.23267 0.23484 0.23859 0.24835 0.25045 0.25563 0.26204 0.29349 0.30967 0.31340 0.31855 0.33523 0.33952 0.33990 0.34160 0.34194 0.34199 0.34229 0.34309 0.34367 0.34496 0.34685 0.35064 0.35137 0.35148 0.35480 0.35575 0.36808 0.37736 0.39365 0.41391 0.42997 0.44255 0.45630 0.46863 0.47317 0.49673 0.50113 0.58060 0.58787 0.61672 0.80257 0.96452 RFO step: Lambda=-1.01908006D-07. 1 2 3 0.00140894 0.00000169 0.00000000 0.00000140 0.00000005 0.00000005 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 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 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 2.64656 2.79636 2.60456 2.83267 2.61548 1.94222 2.42556 2.65711 2.89171 2.68411 2.68743 2.71650 2.77857 2.06669 2.86702 2.09578 2.09499 2.66268 2.07114 2.70193 2.56359 2.08038 2.88021 2.08733 2.08748 2.08855 2.08478 2.08474 2.07922 2.09214 2.07978 2.07065 2.07407 2.07857 2.03262 1.87256 2.11935 2.06575 2.09791 2.10627 2.12560 2.05107 2.10545 2.10440 2.07333 1.99039 1.89386 1.91447 1.90434 1.90147 1.85441 2.13810 2.10573 2.03935 2.02723 2.17150 2.08199 2.12979 2.08498 2.06830 2.11888 2.00926 2.15505 2.18135 2.01746 2.08436 1.85956 1.88730 1.88661 1.96914 1.96836 1.88953 1.91265 1.93746 1.93740 1.89103 1.89094 1.89314 1.93869 1.92537 1.82306 1.91694 1.94048 1.91762 2.12345 2.12136 2.03838 2.44953 -0.76823 1.12219 -1.00769 -3.06748 -0.00183 3.13965 -3.12815 -1.00688 1.03507 -0.00965 -3.13518 3.10159 -0.03622 -0.01980 3.12558 0.69402 2.82036 -1.44394 -2.46814 -0.34180 1.67708 0.01779 -3.12781 -3.10386 0.03373 -0.00279 3.13509 -3.12006 0.01781 -3.09794 0.02774 0.02034 -3.13716 -0.03133 3.11016 3.13385 -0.00785 -2.17094 0.97702 1.99170 -1.14353 -0.02588 3.12208 3.07685 0.00729 -0.06088 -3.13044 0.03327 -3.09283 3.09647 -0.02963 -3.12166 0.01664 0.01335 -3.13154 -3.13924 -1.05112 1.05597 1.07558 -3.11948 -1.01240 -1.07216 1.01596 3.12305 0.00006 0.00002 0.00000 0.00006 0.00001 -0.00011 -0.00009 0.00002 0.00000 -0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00003 -0.00006 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00005 -0.00001 0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00010 0.00009 0.00010 -0.00001 -0.00031 -0.00019 0.00021 0.00010 -0.00017 -0.00012 0.00008 0.00021 -0.00001 0.00004 -0.00002 0.00006 0.00012 -0.00002 -0.00023 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 -0.00003 0.00005 0.00002 0.00000 0.00008 -0.00009 0.00014 -0.00023 0.00000 0.00023 0.00005 -0.00005 0.00000 -0.00006 -0.00008 0.00014 -0.00010 0.00001 -0.00002 0.00012 -0.00009 0.00011 -0.00004 0.00013 -0.00009 -0.00027 0.00019 0.00008 0.00002 0.00003 -0.00005 0.00003 -0.00015 0.00012 -0.00009 0.00013 -0.00004 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00013 -0.00006 0.00004 0.00004 -0.00015 0.00001 0.00000 -0.00006 0.00006 0.00072 0.00073 -0.00179 -0.00188 -0.00188 -0.00025 0.00005 -0.00040 -0.00039 -0.00037 -0.00009 -0.00024 -0.00032 -0.00044 -0.00031 -0.00042 0.00031 0.00040 0.00051 0.00029 0.00038 0.00049 0.00016 0.00023 0.00018 0.00025 0.00016 0.00027 0.00025 0.00036 -0.00002 0.00013 -0.00011 0.00005 -0.00014 0.00016 -0.00006 0.00025 0.00179 0.00145 0.00177 0.00143 0.00163 0.00128 0.00014 0.00014 0.00008 0.00007 -0.00011 -0.00026 -0.00013 -0.00028 -0.00032 -0.00021 0.00003 0.00015 0.00031 0.00032 0.00028 0.00025 0.00027 0.00023 0.00026 0.00028 0.00023 0.00009 0.00012 -0.00002 0.00011 0.00005 -0.00006 -0.00002 -0.00006 -0.00002 0.00002 -0.00007 0.00003 -0.00002 0.00000 -0.00008 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00021 -0.00002 -0.00006 0.00008 -0.00001 -0.00006 0.00006 0.00002 -0.00008 0.00000 -0.00004 0.00004 0.00012 -0.00003 -0.00008 -0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00011 -0.00006 0.00008 0.00004 -0.00012 0.00002 0.00001 -0.00002 -0.00004 -0.00012 -0.00003 0.00002 0.00006 0.00009 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00012 -0.00004 0.00014 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00090 -0.00084 -0.00133 -0.00139 -0.00130 0.00028 0.00025 -0.00023 -0.00029 -0.00027 -0.00011 0.00006 0.00032 0.00019 0.00028 0.00015 -0.00032 -0.00027 -0.00037 -0.00028 -0.00022 -0.00033 -0.00019 0.00000 -0.00023 -0.00004 -0.00015 -0.00003 -0.00021 -0.00008 0.00009 -0.00007 0.00014 -0.00002 0.00022 0.00019 0.00017 0.00014 0.00079 0.00078 0.00075 0.00074 0.00079 0.00078 0.00003 -0.00003 -0.00016 -0.00022 -0.00006 0.00010 0.00000 0.00016 0.00001 -0.00016 0.00002 -0.00015 -0.00002 -0.00001 -0.00003 0.00014 0.00015 0.00014 -0.00004 -0.00003 -0.00005 0.00023 0.00002 0.00006 0.00021 0.00004 -0.00037 -0.00022 0.00016 0.00008 -0.00014 -0.00019 0.00010 0.00019 -0.00001 -0.00004 -0.00003 0.00004 0.00012 -0.00002 -0.00023 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00013 -0.00011 0.00008 -0.00016 -0.00001 0.00017 0.00011 -0.00004 -0.00007 -0.00006 -0.00013 0.00018 0.00002 -0.00003 -0.00010 0.00011 -0.00007 0.00007 -0.00003 0.00015 -0.00012 -0.00028 0.00020 0.00008 -0.00004 0.00014 -0.00010 0.00012 -0.00011 0.00000 -0.00007 0.00013 -0.00006 -0.00005 -0.00007 -0.00005 0.00001 0.00005 0.00010 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00009 -0.00019 0.00000 0.00018 -0.00009 0.00000 0.00000 -0.00007 0.00006 -0.00017 -0.00011 -0.00312 -0.00327 -0.00318 0.00003 0.00029 -0.00063 -0.00069 -0.00064 -0.00019 -0.00018 0.00000 -0.00025 -0.00002 -0.00027 -0.00001 0.00013 0.00014 0.00001 0.00015 0.00016 -0.00003 0.00023 -0.00005 0.00021 0.00001 0.00025 0.00004 0.00028 0.00007 0.00006 0.00003 0.00003 0.00008 0.00035 0.00011 0.00038 0.00258 0.00224 0.00252 0.00217 0.00241 0.00206 0.00017 0.00010 -0.00008 -0.00015 -0.00017 -0.00017 -0.00012 -0.00011 -0.00031 -0.00037 0.00005 -0.00001 0.00029 0.00030 0.00025 0.00040 0.00042 0.00036 0.00022 0.00024 0.00019 2.64680 2.79638 2.60463 2.83288 2.61552 1.94185 2.42534 2.65727 2.89179 2.68396 2.68724 2.71660 2.77876 2.06668 2.86698 2.09575 2.09502 2.66281 2.07112 2.70170 2.56362 2.08037 2.88020 2.08732 2.08747 2.08856 2.08478 2.08476 2.07922 2.09214 2.07981 2.07067 2.07407 2.07844 2.03250 1.87264 2.11919 2.06574 2.09808 2.10638 2.12557 2.05100 2.10539 2.10427 2.07352 1.99042 1.89384 1.91436 1.90446 1.90140 1.85448 2.13807 2.10588 2.03923 2.02695 2.17171 2.08207 2.12976 2.08512 2.06820 2.11899 2.00915 2.15504 2.18129 2.01759 2.08429 1.85952 1.88723 1.88656 1.96915 1.96842 1.88962 1.91266 1.93745 1.93741 1.89104 1.89096 1.89310 1.93878 1.92518 1.82306 1.91711 1.94038 1.91763 2.12345 2.12129 2.03844 2.44935 -0.76834 1.11908 -1.01096 -3.07066 -0.00180 3.13994 -3.12878 -1.00756 1.03443 -0.00984 -3.13536 3.10159 -0.03646 -0.01982 3.12531 0.69402 2.82050 -1.44380 -2.46813 -0.34165 1.67724 0.01776 -3.12758 -3.10391 0.03394 -0.00278 3.13533 -3.12002 0.01810 -3.09787 0.02780 0.02038 -3.13714 -0.03124 3.11051 3.13396 -0.00747 -2.16836 0.97925 1.99421 -1.14136 -0.02347 3.12414 3.07702 0.00739 -0.06096 -3.13059 0.03310 -3.09299 3.09635 -0.02974 -3.12197 0.01628 0.01339 -3.13155 -3.13896 -1.05082 1.05622 1.07598 -3.11907 -1.01203 -1.07194 1.01620 3.12324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000020 0.007209 0.001409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.093525e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 13 13 14 14 14 15 15 15 16 16 16 17 17 10 16 12 14 11 25 12 7 8 9 7 11 12 18 13 19 20 10 21 11 17 22 15 23 24 26 27 28 29 30 31 32 33 1.4005 1.4798 1.3783 1.499 1.3841 1.0278 1.2835 1.4061 1.5302 1.4204 1.4221 1.4375 1.4704 1.0936 1.5172 1.109 1.1086 1.409 1.096 1.4298 1.3566 1.1009 1.5241 1.1046 1.1046 1.1052 1.1032 1.1032 1.1003 1.1071 1.1006 1.0957 1.0976 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 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 10 12 11 7 7 8 7 7 11 5 5 6 5 5 5 13 13 19 5 5 10 1 1 9 3 3 6 2 2 4 8 8 17 2 2 2 15 15 23 14 14 14 26 26 27 1 1 1 29 29 30 13 13 32 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 16 14 25 8 9 9 11 12 12 6 18 18 13 19 20 19 20 20 10 21 21 9 11 11 6 10 10 4 6 6 17 22 22 15 23 24 23 24 24 26 27 28 27 28 28 29 30 31 30 31 31 32 33 33 119.0933 116.4603 107.2898 121.4296 118.3587 120.2015 120.6804 121.788 117.5176 120.6331 120.5732 118.7933 114.0412 108.5104 109.691 109.1109 108.9462 106.2501 122.5038 120.6495 116.8463 116.1518 124.4179 119.2891 122.0282 119.4607 118.5049 121.4026 115.1223 123.475 124.9822 115.592 119.4248 106.5452 108.1343 108.0948 112.8233 112.7789 108.262 109.5865 111.0082 111.0047 108.3481 108.3431 108.4689 111.0787 110.3155 104.4538 109.8324 111.181 109.8717 121.6646 121.5447 116.7904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 16 10 10 10 14 14 12 12 12 25 25 8 8 9 9 7 7 7 9 9 9 7 7 8 8 11 11 12 12 7 7 12 12 7 7 11 11 5 5 19 19 20 20 5 5 21 21 1 1 9 9 8 8 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 10 10 16 16 16 12 12 14 14 14 11 11 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 17 17 17 17 15 15 15 15 15 15 15 15 9 11 29 30 31 4 6 15 23 24 6 10 6 18 6 18 13 19 20 13 19 20 10 21 10 21 5 18 5 18 3 10 3 10 2 4 2 4 17 22 17 22 17 22 1 11 1 11 3 6 3 6 32 33 32 33 26 27 28 26 27 28 26 27 140.3476 -44.0164 64.2969 -57.7366 -175.7538 -0.1051 179.8889 -179.2296 -57.6899 59.3051 -0.5529 -179.6326 177.7082 -2.0751 -1.1343 179.0825 39.7647 161.5949 -82.7317 -141.414 -19.5838 96.0896 1.0191 -179.2105 -177.8381 1.9324 -0.1598 179.6272 -178.7663 1.0207 -177.4989 1.5893 1.1655 -179.7463 -1.795 178.1988 179.5564 -0.4498 -124.3857 55.9789 114.1158 -65.5197 -1.4826 178.882 176.2905 0.4178 -3.4882 -179.3609 1.9062 -177.2059 177.4145 -1.6976 -178.8579 0.9536 0.7646 -179.4239 -179.8654 -60.2248 60.5025 61.6261 -178.7332 -58.006 -61.4303 58.2103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,8,7,9,5,6,10,11,12,3,4,1,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOOO1C3C3C3CC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s9;s3s6s10;s2s4s6;s8;s2;s14;s1;s13;s7;s8;s8;s9;s13;s14;s14;s3;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.922713 0.000000 2.763914 4.084904 0.000000 5.211117 2.301973 2.728558 0.000000 3.655061 4.082237 4.153810 4.758979 0.000000 3.664549 2.334677 2.393312 2.384316 2.415901 0.000000 4.152131 2.713832 3.664076 3.564813 1.394670 1.394985 0.000000 4.880264 5.009871 5.645214 6.045085 1.491407 3.781905 2.500069 0.000000 2.380559 4.904359 3.658784 5.056403 1.394941 2.789663 2.415902 2.499901 0.000000 1.362498 4.705185 2.385366 4.306345 2.415996 2.415862 2.789687 3.781703 1.394855 0.000000 2.395148 3.583158 1.364083 2.933345 2.789741 1.394941 2.416129 4.281148 2.415901 1.394700 0.000000 4.876181 1.367484 2.833194 1.236985 3.740855 1.456437 2.457934 4.957011 4.245973 3.756100 2.481072 0.000000 5.576915 5.460504 6.387335 6.826798 2.500767 4.560888 3.332199 1.506774 3.331904 4.560634 5.064549 5.648539 0.000000 7.185237 1.431620 5.036899 2.718867 5.500628 3.662933 4.121478 6.360966 6.321483 6.032571 4.808485 2.384117 6.759726 0.000000 8.273464 2.398535 6.352631 4.207136 6.118336 4.718939 4.818765 6.696387 7.120344 7.053184 5.961029 3.672821 6.850161 1.513813 0.000000 1.426088 6.521190 3.388669 5.955170 4.455339 4.467059 4.965043 5.590557 3.217389 2.378181 3.233632 5.593751 5.948961 7.745683 8.751806 0.000000 6.809367 5.651809 7.315386 7.363315 3.548691 5.289314 4.017729 2.515235 4.569318 5.719520 6.021837 6.137435 1.337840 6.790454 6.584200 7.141386 0.000000 5.239505 2.436027 4.555748 3.844478 2.143596 2.166911 1.087648 2.688156 3.394132 3.877141 3.408937 2.685937 3.384227 3.714852 4.154868 6.025300 3.717180 0.000000 4.893562 5.978977 6.103686 6.776776 2.130399 4.506380 3.349410 1.097902 2.635425 4.004182 4.765978 5.775263 2.125762 7.343369 7.748772 5.655096 3.203991 3.662056 0.000000 5.679951 4.873730 6.103006 6.047727 2.128011 4.009678 2.645240 1.098144 3.337440 4.496406 4.763172 4.968469 2.155937 6.115617 6.351718 6.509402 2.651047 2.438797 1.742018 0.000000 2.612683 5.961012 4.533931 6.125600 2.158980 3.877078 3.403685 2.712802 1.087429 2.151530 3.399008 5.333402 3.402036 7.385091 8.125812 3.283819 4.730703 4.292421 2.446476 3.670570 0.000000 5.285064 6.018916 6.417946 7.235298 2.887692 4.912038 3.872191 2.226561 3.288961 4.466712 5.158181 6.094742 1.087348 7.350367 7.504847 5.433174 2.087637 4.146785 2.549522 3.113421 3.142133 0.000000 7.530362 2.071387 5.308728 2.694035 5.874113 4.004577 4.482240 6.725185 6.698447 6.388683 5.138175 2.665984 7.313031 1.095574 2.148763 8.244119 7.377572 4.046897 7.641699 6.362297 7.768002 7.979074 0.000000 7.246352 2.071448 4.888011 2.694063 6.059443 4.004013 4.718790 7.054890 6.703430 6.221079 4.924578 2.666042 7.392797 1.095612 2.148857 7.671122 7.492209 4.503855 8.025083 6.938261 7.773160 7.862731 1.788203 0.000000 3.723278 3.570546 0.970078 1.952410 4.592772 2.433456 3.820655 6.062542 4.349256 3.200181 1.935045 2.329916 6.775356 4.319779 5.702653 4.280817 7.571142 4.543383 6.638562 6.397286 5.307305 6.901210 4.562737 4.068519 0.000000 9.232660 3.356004 7.153040 4.838882 7.193208 5.690014 5.874398 7.772541 8.176075 8.044637 6.890751 4.520784 7.924759 2.161501 1.093571 9.699266 7.604933 5.210922 8.819417 7.388009 9.194249 8.583683 2.498193 2.498545 6.419459 0.000000 8.182716 2.655712 6.417748 4.631879 6.052568 4.815774 4.857331 6.591880 7.019663 6.991011 5.986150 3.954557 6.519182 2.157984 1.095087 8.499244 6.193548 4.258322 7.676656 6.373290 7.980505 7.075598 3.062902 2.497128 5.832696 1.780245 0.000000 8.430818 2.655403 6.738276 4.631800 5.869568 4.815878 4.631217 6.243103 7.014495 7.137747 6.159887 3.954306 6.429453 2.158034 1.095071 9.011149 6.056032 3.779644 7.281093 5.751219 7.975052 7.201967 2.497366 3.063006 6.181791 1.780220 1.758999 0.000000 2.081583 6.087684 2.960446 5.480125 4.739086 4.271006 4.973061 5.981689 3.701056 2.685047 3.079056 5.190961 6.251878 7.206280 8.223753 1.094672 7.334170 5.988388 6.228306 6.846644 4.012229 5.779576 7.767610 7.002019 3.722488 9.117451 7.929118 8.601629 0.000000 2.079719 6.737246 4.165827 6.528676 4.258293 4.752341 4.973156 5.177986 3.063704 2.690711 3.719972 5.980347 5.320683 8.026964 8.882072 1.094628 6.510839 5.981339 5.203512 6.186990 2.902537 4.661250 8.603658 8.025097 5.014937 9.874371 8.536729 9.073675 1.794222 0.000000 2.051065 7.523574 4.077943 6.760464 5.430063 5.440585 5.983273 6.518856 4.119698 3.282328 4.133583 6.523713 6.908450 8.711805 9.772210 1.093439 8.133993 7.056782 6.464278 7.444753 4.026486 6.342546 9.167387 8.589269 4.980704 10.697223 9.538889 10.053902 1.777381 1.777398 0.000000 7.440022 6.315511 7.995906 8.113515 4.437627 6.075448 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13215 0.85960 0.93087 0.88846 1.19467 1.22750 1.06723 0.33657 0.36685 0.26394 1.13231 0.85933 0.94762 0.88177 1.03182 1.18444 1.23997 0.17364 0.35168 0.43609 1.13220 0.85953 0.94403 0.87892 1.12098 1.08744 1.28582 0.25741 0.31738 0.49836 1.13246 0.85923 0.96726 0.86667 1.28120 1.07805 1.04367 0.41267 0.25039 0.37931 1.17431 0.81395 0.75570 0.34051 0.92513 0.90665 0.78927 -0.33428 -0.19949 0.19169 1.17415 0.81383 0.74704 0.40589 0.89107 0.94043 0.85653 -0.05655 -0.13604 0.24021 1.17432 0.81386 0.74939 0.58829 0.94507 0.92183 0.77142 0.14900 0.20691 0.22755 1.17417 0.81414 0.72346 0.72681 0.94140 0.88892 0.89207 0.24975 0.12052 0.13490 1.17434 0.81393 0.75205 0.55328 0.94891 0.91667 0.77630 0.24207 0.15862 0.23885 1.17429 0.81391 0.76661 0.27038 0.85910 0.87556 0.85881 -0.07404 -0.01754 0.19491 1.17433 0.81376 0.77161 0.31255 0.96190 0.79684 0.82286 0.10945 0.06278 0.18881 1.17450 0.81376 0.79952 0.22451 0.92089 0.82118 0.75478 0.08374 0.09617 0.16023 1.17449 0.81411 0.76484 0.42490 0.85144 0.86422 0.86371 0.14227 0.07880 0.05201 1.17432 0.81425 0.74989 0.57125 0.69094 0.94952 0.98150 0.01560 0.09290 0.18135 1.17418 0.81434 0.72688 0.67301 0.92175 0.88451 0.93216 0.19315 0.14318 0.21619 1.17431 0.81432 0.74880 0.67146 0.95492 0.97131 0.73303 0.19207 0.19251 0.07776 1.17443 0.81427 0.75636 0.56515 0.85375 0.87440 0.90102 0.21562 0.17242 0.25924 0.51576 0.21589 0.51495 0.26589 0.51569 0.27139 0.51598 0.21779 0.52093 0.24835 0.51768 0.25377 0.51784 0.25851 0.47860 0.14376 0.51150 0.27083 0.51223 0.25542 0.51251 0.25933 0.51773 0.25106 0.51974 0.27117 0.51704 0.24674 0.51787 0.26176 0.51842 0.26065 -1.3741 3.1048 2.2205 4.0569 -83.7220 -108.2799 -98.3227 -1.8047 3.1470 -8.0195 13.0529 -11.5051 -1.5478 -1.8047 3.1470 -8.0195 -34.2576 -1.5577 -6.9938 -4.0118 4.6520 25.4772 7.7232 -6.4592 16.2026 -3.5294 -3188.1998 -2773.7656 -358.5278 -46.5462 15.8346 -42.8411 -3.5599 3.6336 12.9294 -1083.1569 -632.8364 -471.3983 -55.9084 36.7761 3.2075 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 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,8,7,9,5,6,10,11,12,3,4,1,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOOO1C3C3C3CC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s9;s3s6s10;s2s4s6;s8;s2;s14;s1;s13;s7;s8;s8;s9;s13;s14;s14;s3;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.165979 0.000000 2.902805 4.228664 0.000000 5.233730 2.321788 2.556815 0.000000 3.715148 4.211242 4.255545 4.882728 0.000000 3.781422 2.404651 2.468266 2.427219 2.457090 0.000000 4.241169 2.805188 3.759492 3.710087 1.406082 1.422127 0.000000 4.935862 5.180938 5.784080 6.254357 1.530226 3.869392 2.561756 0.000000 2.384595 5.038857 3.709499 5.079518 1.420368 2.805602 2.427296 2.558466 0.000000 1.400502 4.868816 2.430330 4.278216 2.480662 2.464248 2.845899 3.871504 1.409032 0.000000 2.503875 3.709567 1.384054 2.849831 2.872192 1.437508 2.484974 4.401520 2.449670 1.429800 0.000000 4.988775 1.378275 2.853961 1.283550 3.812559 1.470357 2.527334 5.088325 4.275495 3.793619 2.486258 0.000000 6.135019 5.114425 6.595987 6.603855 2.556362 4.404638 3.017731 1.517164 3.779078 4.966359 5.237871 5.357941 0.000000 7.434738 1.498986 5.141793 2.726142 5.710047 3.778536 4.304020 6.639926 6.503502 6.210205 4.933128 2.446986 6.456381 0.000000 8.588364 2.423053 6.527280 4.216326 6.308299 4.818241 4.950402 6.938932 7.329389 7.280209 6.128211 3.708134 6.478294 1.524141 0.000000 1.479768 6.702831 2.888274 5.373258 4.887801 4.462498 5.198198 6.180675 3.647384 2.483239 3.073078 5.419808 7.230839 7.817863 9.094674 0.000000 7.348201 5.504171 7.618762 7.304931 3.668726 5.282985 3.884617 2.549929 4.975432 6.140868 6.285339 6.023393 1.356595 6.691912 6.417370 8.487696 0.000000 5.334736 2.444997 4.635746 4.019836 2.176570 2.171806 1.093648 2.784492 3.428746 3.939350 3.465818 2.739048 2.747149 3.867443 4.207992 6.268535 3.292147 0.000000 4.854327 6.153745 6.217591 7.026652 2.156184 4.602752 3.432331 1.109039 2.631314 4.034366 4.862071 5.928988 2.152558 7.631479 7.986912 6.093987 3.217214 3.809785 0.000000 5.390683 5.467326 6.214017 6.609201 2.171140 4.305907 3.027498 1.108619 3.118279 4.374622 4.867632 5.446571 2.150121 6.878912 7.102444 6.744554 2.655771 3.128744 1.774009 0.000000 2.537573 6.115565 4.567781 6.146124 2.192223 3.901228 3.429228 2.775205 1.095998 2.140418 3.424620 5.370772 4.098286 7.588746 8.371483 3.840906 5.303054 4.350242 2.405309 3.280109 0.000000 6.157858 5.160176 6.554371 6.562985 2.868822 4.460038 3.222824 2.226362 3.941587 5.013163 5.248349 5.367299 1.100890 6.463513 6.527956 7.082442 2.125965 3.018663 2.602201 3.114813 4.280657 0.000000 7.540871 2.120780 5.100084 2.652308 6.136682 4.075587 4.759927 7.140256 6.817966 6.401566 5.074486 2.697436 7.136474 1.104568 2.202072 7.916549 7.368698 4.442652 8.136714 7.262270 7.904057 7.252568 0.000000 7.560905 2.120326 5.119439 2.672468 6.156414 4.083498 4.775231 7.176437 6.830285 6.407629 5.083521 2.708365 6.958503 1.104646 2.201585 7.745403 7.311537 4.458913 8.097577 7.551964 7.916235 6.801565 1.790257 0.000000 3.910443 3.627578 1.027780 1.629163 4.673895 2.463363 3.878532 6.183452 4.403130 3.268228 1.953838 2.275514 6.831302 4.324340 5.777422 3.871914 7.745084 4.569294 6.754382 6.585195 5.358378 6.780084 4.219660 4.244754 0.000000 9.533766 3.395701 7.303479 4.853635 7.398984 5.797932 6.029438 8.043379 8.385407 8.260504 7.045181 4.572768 7.557386 2.161918 1.105212 9.959656 7.444461 5.311341 9.091770 8.190901 9.439232 7.583082 2.551455 2.549597 6.470616 0.000000 8.671673 2.676142 6.800955 4.648394 6.164259 4.921814 4.871020 6.672451 7.258230 7.329759 6.274870 3.987674 6.007158 2.178463 1.103215 9.173658 5.925463 4.045169 7.681910 6.949953 8.262668 5.928961 3.115643 2.550064 6.129578 1.790591 0.000000 8.656662 2.678410 6.788051 4.637732 6.147738 4.917674 4.859055 6.636943 7.249611 7.327030 6.269771 3.981979 6.215841 2.178404 1.103196 9.320722 5.999232 4.030493 7.726550 6.637482 8.254066 6.444561 2.549379 3.115311 6.113509 1.790518 1.790317 0.000000 2.138096 6.375789 2.245996 4.743005 5.270692 4.320787 5.309586 6.684360 4.180709 2.827954 2.913162 5.024459 7.687644 7.343597 8.712359 1.100276 8.884175 6.337747 6.757732 7.192831 4.584536 7.561944 7.335856 7.225781 3.148567 9.502241 8.891537 8.983024 0.000000 2.133776 6.691567 3.242791 5.486471 4.910176 4.539157 5.206202 6.155267 3.771751 2.774299 3.302349 5.476894 7.035120 7.802783 9.034425 1.107115 8.338445 6.229833 6.025617 6.873230 3.971846 6.723292 8.040094 7.624488 4.122697 9.899571 8.993003 9.350075 1.806339 0.000000 2.052795 7.766249 3.873726 6.404873 5.695301 5.493013 6.153148 6.878026 4.353875 3.341587 4.093817 6.479195 8.014627 8.885269 10.166160 1.100574 9.282043 7.238611 6.660977 7.390242 4.308189 7.896958 8.942000 8.826271 4.857572 11.032492 10.258886 10.360771 1.815746 1.807018 0.000000 8.226543 5.858904 8.337320 7.809552 4.565775 5.955741 4.619699 3.547145 5.881210 6.992251 7.041360 6.537361 2.145145 6.901735 6.435828 9.281963 1.095742 3.897075 4.139453 3.748911 6.236140 2.472819 7.676060 7.463583 8.386778 7.395606 5.800159 6.074294 9.660754 9.042030 10.112432 0.000000 7.624677 5.810873 7.929654 7.615314 3.987984 5.615942 4.228828 2.817527 5.268320 6.445753 6.605518 6.342972 2.145433 6.968409 6.654891 8.867499 1.097551 3.640871 3.515848 2.462437 5.559146 3.114013 7.518784 7.713124 8.056568 7.663251 6.305783 6.069926 9.235798 8.845833 9.622157 1.867991 0.000000 0.4471544 0.3522197 0.2009049 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8039 LenP2D= 25872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.74D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.467898023008 -804.585586864510 -0.117688841502 -804.698587205911 -0.113000341401 -803.862765139665 0.835822066246 -804.721896939184 -0.859131799519 -804.806254478425 -0.084357539241 -804.808015000863 -0.001760522438 -804.808630706473 -0.000615705610 -804.808667342257 -0.000036635784 -804.808670283002 -0.000002940745 -804.808709125883 -0.000038842881 -804.808709125400 0.000000000483 -804.808709304392 -0.000000178992 -804.808709364558 -0.000000060166 -804.808709383830 -0.000000019272 -804.808709384415 -0.000000000585 -804.808709384439 -0.000000000023 -804.808709384487 -0.000000000049 -804.808709384 18 8.022352341736e+02 -4.276483874311e+03 1.471427885475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.40613512e-01 1.22152699e+00 8.73606715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018399548 -0.023506239 -0.022223212 0.012948716 0.015524770 0.002151179 0.027906921 -0.020217276 0.009700235 -0.021555195 -0.039056823 -0.002008165 -0.001149295 0.006376345 -0.004769020 -0.008359096 0.017758637 -0.001561969 0.004709654 0.011683096 -0.000811843 0.005139702 0.011619841 -0.007302710 0.001069653 -0.002598997 0.001843866 0.005207475 0.012566561 0.002377443 -0.010595248 -0.011183003 -0.001665125 0.017537045 0.021219659 0.002052077 0.003642193 -0.005379513 -0.005745783 -0.029449208 -0.001353222 0.001020245 0.006693178 0.006837939 0.001867556 0.003441409 -0.004950020 0.014373038 -0.005201619 0.009668499 0.005056458 -0.004623182 0.000836935 0.001174752 0.007142995 -0.000904274 -0.002725011 -0.004558104 0.005189425 -0.000061367 0.005760673 -0.001067533 -0.000562389 0.006016641 -0.005592324 0.004584626 -0.002317863 -0.005886114 -0.005294692 -0.001135710 -0.007972052 0.001148802 -0.023885474 -0.005631893 -0.006347877 -0.006167881 -0.001669493 0.000058377 0.000612731 0.001041273 0.006323831 -0.000630965 0.004683176 -0.004535614 -0.005726582 -0.001911776 0.006814169 0.003342692 0.008011313 0.006103029 0.003082143 -0.003833663 -0.002783065 -0.001049330 0.005699672 0.006051468 -0.006248617 0.003997076 -0.004303311 0.039056823 0.010080840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.840971702864 -804.840995127525 -0.000023424660 -804.840994179235 0.000000948290 -804.840995323391 -0.000001144156 -804.840995333774 -0.000000010383 -804.840995341895 -0.000000008121 -804.840995342544 -0.000000000648 -804.840995342582 -0.000000000038 -804.840995342611 -0.000000000029 -804.840995343 9 8.009828729993e+02 -4.235607102053e+03 1.451946389774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -18.817611 -18.780799 -18.780352 -18.775798 -10.042552 -9.978606 -9.966349 -9.964508 -9.932038 -9.929675 -9.917307 -9.909693 -9.909686 -9.908118 -9.907396 -9.902617 -9.894929 -1.021866 -0.973439 -0.951001 -0.934485 -0.787194 -0.732007 -0.718818 -0.694339 -0.679295 -0.626201 -0.617335 -0.606186 -0.574985 -0.532345 -0.528442 -0.498305 -0.485775 -0.466051 -0.447148 -0.445701 -0.433960 -0.428108 -0.413920 -0.402899 -0.394272 -0.389830 -0.383877 -0.370957 -0.366847 -0.360415 -0.354948 -0.351470 -0.333882 -0.328305 -0.324911 -0.315192 -0.309388 -0.304238 -0.295650 -0.280037 -0.268199 -0.254709 -0.239014 -0.230168 -0.215069 -0.184730 -0.089657 -0.028932 -0.026695 0.002283 0.039682 0.048661 0.079139 0.086392 0.100799 0.105129 0.108812 0.117286 0.123150 0.125795 0.134566 0.145832 0.155893 0.156670 0.157742 0.165763 0.168590 0.178664 0.180287 0.182243 0.188360 0.191529 0.197282 0.207145 0.219004 0.226193 0.233923 0.235804 0.242956 0.246142 0.262245 0.264038 0.268064 0.271784 0.278425 0.282794 0.289316 0.293259 0.299977 0.306573 0.313316 0.323597 0.325722 0.337461 0.349614 0.352130 0.358022 0.370609 0.376478 0.386419 0.395186 0.406279 0.415130 0.427480 0.428925 0.436967 0.443908 0.454559 0.464312 0.487341 0.501337 0.506895 0.511453 0.519598 0.542542 0.566305 0.569386 0.584132 0.614470 0.628924 0.651143 0.679736 0.691863 0.704712 0.732262 0.746713 0.754592 0.790987 0.796817 0.819821 0.825379 0.841317 0.853980 0.867528 0.878609 0.890210 0.899245 0.942165 0.960917 0.967971 0.986621 1.001681 1.020552 1.029183 1.046734 1.053347 1.058219 1.068596 1.073607 1.088210 1.097527 1.110790 1.138028 1.155939 1.174175 1.185617 1.190926 1.210748 1.246155 1.268767 1.300011 1.343010 1.388731 1.425472 1.653379 1.736675 1.760236 1.775538 22.262860 22.432359 22.485427 22.506597 22.527665 22.555163 22.605151 22.618035 22.650567 22.675048 22.699326 22.717394 22.791617 41.502313 41.543119 41.545890 41.565177 29.115396 29.116047 29.117193 29.117284 15.955981 15.955255 15.959659 15.955841 15.958517 15.952543 15.955444 15.953588 15.956846 15.953113 15.956350 15.956488 15.956988 2.458406 2.488944 2.590847 2.836901 1.567292 1.552635 1.569966 1.645359 1.707015 1.647867 1.588682 1.654615 1.563623 1.674967 1.684754 1.342526 1.628971 1.662624 1.478720 1.168027 1.649366 1.812766 1.455826 1.186876 1.394273 1.276567 1.143024 1.268107 1.532306 1.378366 1.325891 1.357106 1.412970 1.366691 1.434885 2.037004 1.506887 1.778436 1.770169 1.637481 2.200046 2.094522 2.256359 1.256783 1.685467 1.867986 1.946609 1.596324 1.457658 1.885141 2.259080 2.066701 1.247766 1.741247 1.289893 1.600374 1.093955 1.322619 1.165443 1.309077 1.486210 1.351362 1.346232 1.524483 1.352768 1.750842 1.285205 1.400031 1.415222 1.185941 1.448141 1.112922 1.914326 2.204599 1.072272 1.181486 1.349016 1.637356 1.412218 1.271161 1.718648 1.451393 1.168032 1.413744 1.616114 1.504514 1.380182 1.928233 1.663445 1.623470 1.236219 1.702763 1.902213 1.383374 1.756629 1.851407 2.092598 1.926130 2.302464 2.118953 1.847702 1.810289 1.729577 1.861994 2.297439 2.559645 2.405082 2.523913 1.962996 1.878375 1.732665 1.882592 1.722641 2.112875 2.064763 2.878096 2.044805 2.648756 2.315950 2.732874 2.530260 2.580747 2.283056 2.506263 2.567843 2.293895 2.587382 2.434812 2.377402 2.756615 2.668696 2.760588 2.773452 2.761768 2.960817 2.834981 2.824738 2.915361 2.858942 2.868626 2.805909 2.787745 2.693064 2.803550 2.819028 2.914518 2.467723 2.628862 2.646917 2.835364 2.758802 2.910647 2.778600 2.845715 2.957444 2.979116 2.661413 2.914192 2.912748 2.704630 2.739713 2.825662 2.805147 3.000279 5.084713 5.392963 5.288462 5.250732 57.409832 57.393768 57.405126 57.406660 57.391274 57.412551 57.392148 57.395633 57.403062 57.396621 57.386947 57.397055 57.383693 105.848579 105.840826 105.845463 105.841182 8.009828729993D+02 PT7138.800S 2017-06-13T08:02:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.267851 -0.238667 -0.382067 -0.270904 0.636549 0.123458 -0.547625 -0.666131 -0.575008 0.278001 -0.014886 0.150720 -0.030797 -0.221518 -0.679341 -0.530495 -0.586665 0.268350 0.219157 0.212929 0.266228 0.230715 0.228549 0.223651 0.377647 0.217668 0.232343 0.228159 0.231212 0.209083 0.236224 0.220377 0.220936 0.00000 -9.97861 -9.96635 -9.96451 -9.93204 -9.92967 -9.91731 -9.90969 -9.90969 -9.90812 -9.90740 -9.90262 -9.89493 -1.02187 -0.97344 -0.95100 -0.93448 -0.78719 -0.73201 -0.71882 -0.69434 -0.67929 -0.62620 -0.61734 -0.60619 -0.57498 -0.53235 -0.52844 -0.49830 -0.48577 -0.46605 -0.44715 -0.44570 -0.43396 -0.42811 -0.41392 -0.40290 -0.39427 -0.38983 -0.38388 -0.37096 -0.36685 -0.36042 -0.35495 -0.35147 -0.33388 -0.32831 -0.32491 -0.31519 -0.30939 -0.30424 -0.29565 -0.28004 -0.26820 -0.25471 -0.23901 -0.23017 -0.21507 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179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13232 0.85942 0.94186 0.90512 1.17261 1.06704 1.19080 0.38029 0.23612 0.40556 1.13239 0.85928 0.95047 0.90113 0.99686 1.16908 1.25434 0.18550 0.36040 0.45882 1.13228 0.85945 0.94412 0.90281 1.13946 1.05856 1.26301 0.30761 0.31258 0.50906 1.13248 0.85925 0.96178 0.88812 1.27072 1.04875 1.07073 0.45296 0.23693 0.42518 1.17438 0.81402 0.75297 0.38393 0.91408 0.89470 0.78003 -0.36010 -0.15227 0.21183 1.17422 0.81390 0.74105 0.46767 0.86867 0.92454 0.85429 -0.05462 -0.18448 0.26943 1.17434 0.81389 0.74575 0.61760 0.94046 0.92046 0.76236 0.14485 0.17921 0.22473 1.17423 0.81416 0.72333 0.70862 0.91569 0.86547 0.91065 0.21916 0.11879 0.17734 1.17437 0.81395 0.75004 0.58958 0.94412 0.90621 0.76923 0.22457 0.18553 0.24344 1.17439 0.81397 0.76677 0.31740 0.84012 0.87044 0.83910 -0.03661 -0.05376 0.21309 1.17441 0.81383 0.76587 0.37509 0.93211 0.79279 0.81088 0.09046 0.02398 0.20501 1.17459 0.81379 0.79996 0.24037 0.90113 0.81193 0.74003 0.04827 0.06978 0.16935 1.17451 0.81413 0.76253 0.44548 0.78381 0.86220 0.91656 0.15353 0.04089 0.07291 1.17445 0.81419 0.75194 0.60323 0.65888 0.93467 0.97740 0.02750 0.08246 0.19609 1.17421 0.81436 0.72595 0.68389 0.90956 0.87501 0.93778 0.18355 0.13624 0.23015 1.17437 0.81432 0.74942 0.68921 0.98994 0.78799 0.84898 0.20253 0.11780 0.14272 1.17446 0.81430 0.75517 0.58967 0.80196 0.87808 0.92820 0.24930 0.17250 0.22489 0.51011 0.20793 0.50981 0.27256 0.50916 0.26420 0.51133 0.22880 0.51446 0.25563 0.51261 0.25370 0.51279 0.25474 0.44099 0.16746 0.50690 0.27886 0.50843 0.25889 0.50842 0.25864 0.50802 0.21937 0.51288 0.27734 0.51434 0.25799 0.51280 0.27226 0.51265 0.26789 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.291139 -0.268265 -0.428946 -0.346907 0.586452 0.125338 -0.523647 -0.627448 -0.601046 0.255091 0.015563 0.230778 -0.026546 -0.220805 -0.670716 -0.517295 -0.588533 0.281959 0.217634 0.226644 0.259877 0.229911 0.233694 0.232473 0.391544 0.214245 0.232674 0.232948 0.272616 0.209782 0.227665 0.214941 0.219464 0.00000 -7.69219217e-01 7.71207840e-01 4.61804890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9552 1.9602 1.1738 3.0071 -86.3094 -100.7049 -99.3758 -4.1171 2.0362 -3.7822 9.1540 -5.2416 -3.9124 -4.1171 2.0362 -3.7822 -78.5324 -44.7508 -42.3638 8.8304 -9.6143 2.8584 -6.4983 -7.5953 -8.1002 -16.1243 -3200.8524 -3144.9336 -214.8651 99.2788 103.2511 -8.7407 51.4567 112.3103 76.2593 -1117.5539 -627.3858 -537.3120 -5.7936 65.4025 55.3829 0 -804.8409953 7.332E-9 3.782E-5 6.805754,-3.8969874,-2.9087666,-3.0609781,1.5138621,-2.8119636 C01 [X(C13H16O4)] -0.7692192 0.7712078 0.4618049 @ 0.000089209 0.000015474 -0.000016588 0.000061888 0.000021159 -0.000020264 -0.000142736 -0.000010344 0.000008797 0.000067744 0.000076954 0.000000042 0.000053151 -0.000031617 -0.000018103 0.000067271 0.000075716 -0.000005304 -0.000073060 -0.000056734 0.000011892 -0.000016805 0.000017951 0.000027271 0.000005297 0.000043216 -0.000020639 -0.000152047 -0.000011590 0.000020076 0.000077430 -0.000001352 0.000000507 -0.000084986 -0.000100074 0.000001957 0.000023007 -0.000012711 -0.000005924 -0.000067910 -0.000026500 0.000015844 -0.000001238 -0.000008309 0.000004413 -0.000032487 -0.000035723 0.000034450 -0.000015790 0.000006362 -0.000002537 0.000012418 0.000009898 0.000004106 -0.000007777 -0.000007479 0.000004090 0.000003069 0.000004810 -0.000005773 -0.000002576 -0.000009039 0.000010392 -0.000000034 0.000013286 -0.000000846 0.000004953 0.000009358 -0.000007110 0.000008426 0.000000994 -0.000004508 0.000107544 0.000005010 -0.000013442 -0.000002093 -0.000000898 -0.000001067 0.000001060 0.000001202 -0.000004558 0.000002058 0.000001832 -0.000002385 0.000003012 0.000005371 -0.000002679 0.000010251 0.000010184 -0.000009959 0.000004500 0.000002399 -0.000008424 -0.000004551 -0.000002847 0.000005089 0.000001800 -0.000005958 0.000001185 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,8,7,9,5,6,10,11,12,3,4,1,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOOO1C3C3C3CC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s9;s3s6s10;s2s4s6;s8;s2;s14;s1;s13;s7;s8;s8;s9;s13;s14;s14;s3;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000081586 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,7,9,5,6,10,11,12,3,4,1,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOOO1C3C3C3CC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s9;s3s6s10;s2s4s6;s8;s2;s14;s1;s13;s7;s8;s8;s9;s13;s14;s14;s3;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28481.inp" -scrdir="/scratch/" chk=000081586-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 000081586 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000142 0.000045 0.061021 0.016082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.590318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.8368232208 202 472 202 63 63 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 33 33 33 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 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,8,7,9,5,6,10,11,12,3,4,1,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOOO1C3C3C3CC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s9;s3s6s10;s2s4s6;s8;s2;s14;s1;s13;s7;s8;s8;s9;s13;s14;s14;s3;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.165979 0.000000 2.902805 4.228664 0.000000 5.233730 2.321788 2.556816 0.000000 3.715148 4.211242 4.255545 4.882729 0.000000 3.781422 2.404651 2.468266 2.427219 2.457091 0.000000 4.241169 2.805188 3.759493 3.710087 1.406083 1.422128 0.000000 4.935862 5.180937 5.784080 6.254357 1.530226 3.869392 2.561756 0.000000 2.384595 5.038857 3.709499 5.079519 1.420368 2.805603 2.427297 2.558466 0.000000 1.400502 4.868816 2.430329 4.278217 2.480663 2.464248 2.845899 3.871505 1.409033 0.000000 2.503875 3.709566 1.384054 2.849832 2.872192 1.437508 2.484975 4.401520 2.449670 1.429799 0.000000 4.988776 1.378274 2.853961 1.283550 3.812560 1.470357 2.527334 5.088325 4.275496 3.793619 2.486259 0.000000 6.135019 5.114425 6.595988 6.603856 2.556362 4.404639 3.017731 1.517164 3.779077 4.966359 5.237871 5.357941 0.000000 7.434738 1.498986 5.141794 2.726142 5.710046 3.778535 4.304019 6.639926 6.503502 6.210205 4.933128 2.446986 6.456381 0.000000 8.588365 2.423053 6.527280 4.216326 6.308299 4.818241 4.950401 6.938932 7.329389 7.280208 6.128211 3.708134 6.478294 1.524141 0.000000 1.479768 6.702831 2.888274 5.373259 4.887802 4.462499 5.198199 6.180675 3.647385 2.483239 3.073079 5.419809 7.230840 7.817863 9.094674 0.000000 7.348200 5.504171 7.618762 7.304931 3.668726 5.282985 3.884616 2.549929 4.975432 6.140868 6.285338 6.023393 1.356595 6.691911 6.417370 8.487696 0.000000 5.334737 2.444996 4.635746 4.019836 2.176571 2.171807 1.093648 2.784492 3.428747 3.939350 3.465818 2.739048 2.747150 3.867443 4.207991 6.268536 3.292147 0.000000 4.854326 6.153744 6.217591 7.026652 2.156183 4.602752 3.432331 1.109039 2.631313 4.034366 4.862070 5.928988 2.152558 7.631479 7.986911 6.093987 3.217213 3.809785 0.000000 5.390683 5.467326 6.214016 6.609201 2.171140 4.305907 3.027498 1.108618 3.118279 4.374622 4.867631 5.446571 2.150121 6.878911 7.102443 6.744554 2.655770 3.128744 1.774009 0.000000 2.537572 6.115564 4.567781 6.146125 2.192223 3.901228 3.429229 2.775206 1.095998 2.140419 3.424619 5.370773 4.098286 7.588746 8.371483 3.840906 5.303055 4.350242 2.405310 3.280110 0.000000 6.157858 5.160175 6.554371 6.562985 2.868821 4.460038 3.222824 2.226362 3.941586 5.013163 5.248349 5.367299 1.100889 6.463513 6.527955 7.082442 2.125964 3.018663 2.602200 3.114812 4.280657 0.000000 7.540871 2.120780 5.100084 2.652308 6.136682 4.075586 4.759926 7.140255 6.817966 6.401566 5.074486 2.697436 7.136474 1.104568 2.202072 7.916549 7.368698 4.442652 8.136714 7.262270 7.904057 7.252567 0.000000 7.560905 2.120326 5.119440 2.672467 6.156414 4.083498 4.775231 7.176437 6.830285 6.407628 5.083521 2.708365 6.958503 1.104646 2.201585 7.745404 7.311537 4.458912 8.097577 7.551963 7.916235 6.801565 1.790256 0.000000 3.910443 3.627578 1.027780 1.629164 4.673895 2.463362 3.878533 6.183452 4.403130 3.268227 1.953839 2.275514 6.831302 4.324340 5.777422 3.871914 7.745084 4.569294 6.754382 6.585195 5.358378 6.780084 4.219661 4.244754 0.000000 9.533766 3.395701 7.303480 4.853635 7.398984 5.797932 6.029437 8.043379 8.385407 8.260504 7.045181 4.572768 7.557386 2.161918 1.105212 9.959657 7.444461 5.311340 9.091769 8.190901 9.439232 7.583082 2.551455 2.549597 6.470617 0.000000 8.671673 2.676143 6.800955 4.648394 6.164259 4.921814 4.871020 6.672451 7.258230 7.329759 6.274870 3.987674 6.007158 2.178462 1.103215 9.173658 5.925463 4.045168 7.681910 6.949952 8.262668 5.928961 3.115642 2.550063 6.129578 1.790590 0.000000 8.656663 2.678411 6.788052 4.637732 6.147738 4.917674 4.859055 6.636943 7.249611 7.327030 6.269771 3.981979 6.215841 2.178404 1.103197 9.320723 5.999232 4.030493 7.726550 6.637481 8.254067 6.444561 2.549379 3.115311 6.113510 1.790518 1.790316 0.000000 2.138096 6.375788 2.245996 4.743005 5.270693 4.320786 5.309586 6.684360 4.180710 2.827953 2.913162 5.024459 7.687644 7.343597 8.712358 1.100277 8.884175 6.337747 6.757732 7.192831 4.584536 7.561944 7.335856 7.225781 3.148566 9.502240 8.891537 8.983024 0.000000 2.133775 6.691566 3.242790 5.486471 4.910176 4.539157 5.206202 6.155266 3.771751 2.774298 3.302348 5.476893 7.035119 7.802782 9.034425 1.107115 8.338445 6.229833 6.025617 6.873230 3.971846 6.723291 8.040094 7.624487 4.122696 9.899571 8.993003 9.350075 1.806339 0.000000 2.052795 7.766248 3.873726 6.404873 5.695301 5.493012 6.153148 6.878025 4.353875 3.341586 4.093817 6.479195 8.014626 8.885268 10.166159 1.100573 9.282043 7.238611 6.660976 7.390242 4.308189 7.896957 8.942000 8.826270 4.857572 11.032492 10.258886 10.360771 1.815746 1.807018 0.000000 8.226543 5.858904 8.337321 7.809553 4.565775 5.955742 4.619699 3.547146 5.881210 6.992252 7.041360 6.537362 2.145145 6.901735 6.435828 9.281964 1.095743 3.897076 4.139453 3.748911 6.236141 2.472819 7.676059 7.463582 8.386778 7.395605 5.800159 6.074294 9.660754 9.042029 10.112432 0.000000 7.624677 5.810873 7.929655 7.615314 3.987984 5.615942 4.228828 2.817527 5.268320 6.445753 6.605518 6.342972 2.145433 6.968409 6.654891 8.867499 1.097551 3.640871 3.515848 2.462437 5.559147 3.114013 7.518784 7.713124 8.056568 7.663250 6.305783 6.069926 9.235798 8.845833 9.622157 1.867991 0.000000 C13H16O4 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 0 220.1366999999999 AuxInfo=1/0/N:17,15,16,13,14,8,7,9,5,6,10,11,12,3,4,1,2/CRV:1.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:33OOOO1C3C3C3CC3C3C3C3C3CCCC3HHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s1s9;s3s6s10;s2s4s6;s8;s2;s14;s1;s13;s7;s8;s8;s9;s13;s14;s14;s3;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4471544 0.3522197 0.2009049 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= 9045 NPrTT= 46158 LenC2= 8039 LenP2D= 25872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.74D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.525635996647 -804.632995743570 -0.107359746923 -804.737009980100 -0.104014236530 -803.935638445070 0.801371535030 -804.759236655201 -0.823598210131 -804.838477441174 -0.079240785973 -804.840342049459 -0.001864608286 -804.840990529839 -0.000648480380 -804.841016798785 -0.000026268945 -804.841024915339 -0.000008116554 -804.841030920566 -0.000006005227 -804.841030841223 0.000000079343 -804.841031123915 -0.000000282693 -804.841031183429 -0.000000059514 -804.841031202992 -0.000000019563 -804.841031203808 -0.000000000816 -804.841031203931 -0.000000000123 -804.841031203941 -0.000000000009 -804.841031204 18 8.009825361498e+02 -4.235606186615e+03 1.451945796041e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 4.63D+02 1.10D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.87D+02 3.94D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 6.17D-01 6.34D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 2.71D-04 1.63D-03. 64 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 3.04D-08 1.89D-05. 9 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 4.08D-12 3.05D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 1.35D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.207 -13.532 188.974 2.072 -6.396 90.250 387.061 -34.176 362.765 3.439 -15.403 144.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1964.600S 2017-06-13T08:11:22.000+02:00 -18.81762 -18.78079 -18.78036 -18.77581 -10.04256 -9.97862 -9.96634 -9.96453 -9.93204 -9.92969 -9.91732 -9.90971 -9.90969 -9.90814 -9.90740 -9.90262 -9.89493 -1.02187 -0.97344 -0.95101 -0.93449 -0.78720 -0.73201 -0.71882 -0.69434 -0.67930 -0.62621 -0.61734 -0.60619 -0.57499 -0.53235 -0.52844 -0.49831 -0.48578 -0.46606 -0.44716 -0.44570 -0.43397 -0.42811 -0.41392 -0.40291 -0.39428 -0.38983 -0.38388 -0.37096 -0.36685 -0.36042 -0.35495 -0.35147 -0.33389 -0.32831 -0.32491 -0.31519 -0.30939 -0.30424 -0.29566 -0.28005 -0.26820 -0.25472 -0.23902 -0.23017 -0.21507 -0.18474 -0.08966 -0.02894 -0.02670 0.00227 0.03967 0.04865 0.07913 0.08638 0.10079 0.10513 0.10880 0.11729 0.12314 0.12579 0.13455 0.14581 0.15589 0.15667 0.15773 0.16576 0.16859 0.17865 0.18027 0.18225 0.18835 0.19151 0.19725 0.20712 0.21897 0.22619 0.23386 0.23576 0.24295 0.24609 0.26222 0.26403 0.26801 0.27175 0.27841 0.28276 0.28925 0.29325 0.29994 0.30655 0.31329 0.32360 0.32571 0.33737 0.34960 0.35213 0.35799 0.37057 0.37644 0.38640 0.39517 0.40625 0.41506 0.42748 0.42892 0.43697 0.44389 0.45453 0.46431 0.48735 0.50134 0.50688 0.51147 0.51959 0.54255 0.56630 0.56939 0.58412 0.61445 0.62894 0.65114 0.67975 0.69185 0.70471 0.73224 0.74671 0.75458 0.79100 0.79682 0.81980 0.82536 0.84131 0.85396 0.86752 0.87860 0.89019 0.89925 0.94215 0.96092 0.96797 0.98662 1.00166 1.02053 1.02911 1.04665 1.05336 1.05823 1.06858 1.07361 1.08820 1.09752 1.11072 1.13800 1.15587 1.17405 1.18558 1.19094 1.21068 1.24612 1.26875 1.30001 1.34300 1.38872 1.42546 1.65339 1.73666 1.76023 1.77555 22.26285 22.43236 22.48543 22.50658 22.52766 22.55515 22.60514 22.61803 22.65056 22.67504 22.69932 22.71737 22.79160 41.50230 41.54311 41.54589 41.56517 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.291076 -0.268222 -0.428945 -0.346879 0.586596 0.125299 -0.523765 -0.627508 -0.601076 0.254944 0.015656 0.230656 -0.026623 -0.220730 -0.670775 -0.517339 -0.588417 0.282030 0.217648 0.226655 0.259900 0.229944 0.233676 0.232446 0.391547 0.214265 0.232682 0.232956 0.272622 0.209794 0.227679 0.214915 0.219443 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 O O O O C C C C C C C C C C C C C -0.291076 -0.268222 -0.037398 -0.346879 0.586596 0.125299 -0.241734 -0.183204 -0.341176 0.254944 0.015656 0.230656 0.203321 0.245392 0.009128 0.192756 -0.154058 0.00000 -1.05214578e+00 2.90673937e-01 4.55984834e-01 2.17206512e+02 -1.35316800e+01 1.88973985e+02 2.07216782e+00 -6.39608780e+00 9.02504358e+01 -4.0268 -0.0007 -0.0007 -0.0005 5.5274 6.8693 27.5130 38.4410 55.1203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3801 38.4126 55.0913 56.4216 69.9359 90.6996 102.6077 118.6788 137.0321 153.5612 188.3014 206.0991 234.6927 250.0536 267.0771 297.7463 318.4718 353.0903 370.5815 398.5210 402.3104 441.4595 462.6776 498.7601 526.0954 588.6398 635.1482 666.4823 698.3912 737.2632 762.1987 779.0638 799.2881 816.5573 875.0185 876.8456 883.8853 920.2062 926.1066 936.3893 949.4806 952.3753 1012.1998 1018.2464 1029.7682 1109.6967 1113.1537 1113.4334 1117.1933 1135.0799 1158.4415 1175.5900 1214.9903 1226.1150 1249.4093 1254.9891 1279.2979 1290.7362 1309.3222 1354.2945 1385.2329 1402.3488 1407.9441 1411.9853 1425.3487 1438.3070 1445.8803 1455.4120 1456.8326 1463.4520 1472.6885 1480.7271 1486.5033 1548.4523 1599.0149 1634.3833 1656.3598 2905.4231 2966.2872 2980.0635 2998.1406 3015.1751 3015.7142 3075.0086 3082.3960 3092.9320 3094.7495 3095.6162 3111.0367 3135.7799 3143.6927 3166.9824 3195.5007 2.9951 3.1533 2.0089 3.3909 2.5724 3.0454 3.6122 2.2467 4.2989 1.9659 3.1955 3.4556 3.2181 1.4748 3.8416 4.7080 3.5053 5.0482 2.9406 5.9274 4.4489 5.7768 4.3025 3.7643 3.0303 2.9005 4.1699 2.7125 6.1319 7.6058 5.3401 4.3868 1.1058 3.8301 1.3395 1.6731 2.4790 1.5036 1.5985 1.8630 1.4992 3.8934 1.1740 2.5548 3.8611 2.4034 2.2545 1.2449 1.8193 1.4551 1.4495 1.9605 1.3630 2.1715 1.1365 2.1745 1.6174 1.4312 2.5661 1.5583 2.8967 1.4378 2.8948 2.3637 1.2100 1.3944 2.8224 1.0861 1.1757 1.0397 1.0649 1.0532 1.0719 6.0274 3.9445 4.6018 4.6966 1.0700 1.0593 1.0356 1.0359 1.0582 1.0998 1.1067 1.0645 1.0956 1.0985 1.0891 1.1029 1.1056 1.0915 1.0918 1.1143 0.0013 0.0027 0.0036 0.0064 0.0074 0.0148 0.0224 0.0186 0.0476 0.0273 0.0668 0.0865 0.1044 0.0543 0.1614 0.2459 0.2095 0.3708 0.2379 0.5546 0.4243 0.6633 0.5427 0.5517 0.4942 0.5921 0.9911 0.7099 1.7622 2.4358 1.8278 1.5687 0.4162 1.5047 0.6042 0.7579 1.1411 0.7502 0.8078 0.9624 0.7963 2.0806 0.7087 1.5607 2.4124 1.7438 1.6460 0.9093 1.3378 1.1046 1.1460 1.5963 1.1854 1.9234 1.0453 2.0179 1.5596 1.4049 2.5919 1.6839 3.2749 1.6659 3.3809 2.7765 1.4484 1.6996 3.4764 1.3554 1.4701 1.3120 1.3607 1.3605 1.3955 8.5148 5.9422 7.2425 7.5918 5.3220 5.4915 5.4189 5.4864 5.6684 5.8931 6.1654 5.9591 6.1752 6.1985 6.1493 6.2895 6.4051 6.3555 6.4520 6.7039 0.0919 0.8261 7.2719 0.0425 1.1935 0.3111 1.5891 0.6890 0.4096 4.1046 1.1471 4.3840 1.0798 0.7312 1.5549 3.5757 5.2861 8.3033 0.9243 9.4869 24.6557 2.0025 3.9649 3.9947 5.3640 11.6881 1.8610 17.5052 1.9736 1.5674 11.7815 6.1414 2.8524 0.7112 133.0836 27.0225 33.4819 9.6990 3.2211 15.9863 67.9196 35.5392 19.8336 39.2649 207.9130 30.6914 3.8938 12.4255 5.1883 5.8943 3.6093 229.0748 28.4872 9.4060 0.1782 197.9038 80.3649 110.6804 326.5558 72.3847 122.6174 15.0408 113.6608 1.8968 4.0029 80.5997 191.7835 12.6383 15.4395 12.9594 3.5208 27.3431 11.7389 53.6436 28.8895 61.2661 16.3963 392.0186 27.4429 86.7173 17.6585 19.0333 12.2371 5.6117 17.7409 40.1361 28.5028 7.4450 41.2524 12.1510 4.8726 0.8059 27.1411 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.01 0.01 0.01 0.03 0.00 0.00 -0.08 0.00 0.01 -0.09 0.02 0.01 0.10 0.01 0.00 0.01 0.02 0.01 0.07 0.03 0.01 0.14 0.02 0.00 0.09 0.01 0.00 0.03 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.14 -0.03 -0.07 0.01 0.02 0.01 0.01 0.02 0.12 0.01 -0.06 -0.07 -0.03 0.01 -0.25 0.02 0.01 0.07 -0.02 0.00 0.36 0.25 0.06 0.11 0.02 0.00 0.12 -0.36 -0.09 -0.06 -0.03 0.08 -0.04 0.04 -0.05 -0.03 0.00 0.00 -0.10 0.01 0.02 0.11 0.05 -0.04 0.17 -0.02 0.08 0.16 0.02 -0.05 -0.16 -0.02 -0.16 -0.05 0.01 -0.03 -0.04 -0.17 -0.01 -0.39 0.19 0.07 -0.26 0.00 0.01 -0.09 0.00 0.01 0.06 0.00 0.00 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