Gaussian 09 GINC-KIMIK2030 CBGUSER 000271723 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.08966099999992 0 1 AuxInfo=1/0/N:8,9,15,13,14,11,12,5,6,7,10,2,3,4,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:30POOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s3s5;s6;s7;s4;s10;s10;s11;s12;s13s14;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1315.inp" -scrdir="/scratch/" chk=000271723.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271723 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 16 16 16 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 30.9737634 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 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 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 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 1 1 1 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 2 3 4 6 7 10 6 7 16 17 8 18 9 19 20 21 22 23 24 25 11 12 13 26 14 27 15 28 15 29 30 1.6827 1.6645 1.7366 1.449 1.458 1.3835 1.5341 1.5357 1.1066 1.1157 1.5249 1.119 1.5225 1.1177 1.0942 1.0972 1.0995 1.102 1.0985 1.0936 1.4033 1.4046 1.3967 1.0894 1.395 1.0867 1.3991 1.0898 1.4003 1.0895 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 6 6 6 7 7 16 2 2 2 5 5 8 3 3 3 5 5 9 6 6 6 20 20 21 7 7 7 23 23 24 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 4 6 7 10 7 16 17 16 17 17 5 8 18 8 18 18 5 9 19 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 103.9629 98.8954 98.1792 118.5314 118.9538 114.2067 113.8055 109.7261 108.8404 109.2063 110.0516 104.8261 112.4529 108.1162 100.9026 113.7688 110.2107 110.6401 113.4588 107.3656 100.3343 112.4099 111.1846 111.4452 111.6186 112.7296 110.2047 107.7317 107.8992 106.4016 111.6965 110.5693 111.9846 106.1835 107.9442 108.2196 121.473 116.3296 121.9912 118.2857 120.859 120.853 118.5045 119.7865 121.7078 120.6395 119.4988 119.8615 120.4399 119.6821 119.8778 120.1373 119.9562 119.9064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 4 2 4 2 3 1 1 1 1 1 1 1 1 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 2 2 2 5 5 5 18 18 18 3 3 3 5 5 5 19 19 19 4 4 12 12 4 4 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 3 3 4 4 6 6 6 7 7 7 10 10 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 6 7 7 10 10 5 8 18 5 9 19 11 12 2 8 18 2 8 18 2 8 18 3 9 19 3 9 19 3 9 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 30 -19.5565 81.2388 49.9636 -51.3813 90.6012 -163.78 -30.7845 95.6607 -148.1897 -24.9792 99.8502 -143.636 -68.4578 116.6608 61.8465 -61.495 173.5754 -175.4587 61.1997 -63.7298 -61.2805 175.3779 50.4484 -32.1771 -154.2428 80.0274 -155.1566 82.7777 -42.952 90.2862 -31.7794 -157.5092 164.7757 -73.8111 44.8996 -69.5505 51.8627 170.5735 55.1491 176.5623 -64.7269 -69.3692 48.6456 169.4184 56.0906 174.1054 -65.1217 -178.3214 -60.3066 60.4663 -174.9622 4.4979 -0.3721 179.088 174.9287 -4.672 0.0761 -179.5246 0.3019 -179.8557 -179.1582 0.6842 0.2944 -179.8655 179.8871 -0.2728 0.0572 179.9944 -179.7847 0.1525 -0.3632 179.6996 179.7969 -0.1403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7126 LenP2D= 23200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.13D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00367 0.00468 0.00574 0.01103 0.01588 0.01986 0.02056 0.02075 0.02092 0.02095 0.02108 0.02112 0.02120 0.02128 0.02171 0.03679 0.04010 0.04254 0.04417 0.04794 0.05551 0.05685 0.05717 0.05734 0.05754 0.07712 0.07983 0.08580 0.09750 0.13046 0.14717 0.15671 0.15921 0.15988 0.16000 0.16000 0.16000 0.16001 0.16003 0.16023 0.16073 0.16115 0.16627 0.17730 0.19033 0.19643 0.20137 0.21703 0.21983 0.22107 0.23513 0.24155 0.26399 0.28473 0.28855 0.29946 0.30253 0.31732 0.31985 0.32187 0.33079 0.33551 0.33757 0.33874 0.33953 0.34312 0.34367 0.34766 0.34853 0.34888 0.34974 0.35153 0.35312 0.35482 0.37956 0.39361 0.41611 0.41803 0.45242 0.45626 0.46018 0.46785 0.50560 RFO step: Lambda=-6.74270807D-07. 1 2 3 0.00220843 0.00000297 0.00000000 0.00000266 0.00000206 0.00000206 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 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.32455 3.27007 3.46635 2.84118 2.85240 2.66731 2.92560 2.91863 2.09091 2.08763 2.90263 2.08895 2.89301 2.09113 2.09063 2.08573 2.08423 2.08482 2.08468 2.09142 2.68019 2.67631 2.67192 2.07089 2.66665 2.06827 2.67126 2.07116 2.67612 2.07104 2.06964 1.76992 1.76540 1.66484 2.11159 2.14052 2.10588 1.99798 1.89528 1.89887 1.88597 1.90092 1.88160 1.94272 1.88235 1.80791 2.00586 1.89970 1.91490 1.95197 1.87840 1.79862 1.97526 1.92708 1.92402 1.92781 1.94629 1.91454 1.89820 1.89160 1.88406 1.92310 1.92148 1.92730 1.89559 1.90282 1.89292 2.14115 2.03808 2.10340 2.08072 2.09845 2.10371 2.08681 2.07454 2.12182 2.10715 2.08121 2.09477 2.10311 2.08436 2.09569 2.08503 2.09917 2.09898 -0.41123 1.29741 0.71823 -1.07150 1.45679 -3.03266 -0.38818 1.82724 -2.42682 -0.16171 2.01822 -2.23161 -0.64965 2.52773 1.10771 -1.03844 3.08954 -3.06663 1.07041 -1.08480 -1.02308 3.11395 0.95875 -0.81878 -2.94390 1.17313 -2.93276 1.22530 -0.94085 1.31090 -0.81422 -2.98038 3.03405 -1.13620 0.95005 -1.07099 1.04194 3.12818 1.07610 -3.09415 -1.00791 -1.15626 0.93411 3.02384 1.00962 3.09999 -1.09346 -3.10574 -1.01537 1.07436 -3.12044 -0.00502 -0.01594 3.09948 3.11018 -0.03676 0.00356 3.13980 0.01566 -3.13748 -3.09967 0.03037 0.00935 -3.13999 -3.12675 0.00710 -0.00300 3.13496 -3.13296 0.00500 -0.00965 3.13558 3.13974 0.00178 0.00017 0.00032 -0.00020 0.00000 -0.00007 -0.00012 0.00004 -0.00002 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00009 -0.00004 -0.00006 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00006 0.00000 0.00000 -0.00003 0.00011 0.00000 -0.00001 -0.00006 0.00019 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00005 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00010 0.00002 0.00000 0.00004 0.00006 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00066 -0.00022 -0.00015 -0.00019 -0.00021 0.00028 0.00018 -0.00006 -0.00012 0.00009 0.00003 0.00013 -0.00002 0.00003 -0.00014 0.00001 -0.00009 0.00000 0.00005 -0.00008 -0.00007 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00021 0.00065 0.00007 0.00000 -0.00027 0.00144 0.00009 -0.00018 -0.00012 0.00001 -0.00025 0.00047 0.00025 -0.00016 0.00037 0.00008 -0.00027 -0.00025 0.00018 0.00040 -0.00018 0.00000 -0.00013 -0.00028 -0.00036 0.00014 -0.00025 0.00021 0.00003 0.00024 0.00003 -0.00004 -0.00036 0.00029 0.00017 -0.00008 -0.00060 0.00037 0.00024 -0.00004 -0.00024 0.00030 -0.00020 0.00011 0.00009 -0.00011 0.00002 0.00009 0.00004 -0.00001 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0.00007 0.00001 -0.00001 0.00002 -0.00034 0.00013 -0.00011 -0.00018 0.00010 0.00002 0.00001 0.00025 -0.00033 0.00033 -0.00039 0.00003 0.00016 0.00034 -0.00017 -0.00004 -0.00003 -0.00004 -0.00007 0.00011 0.00009 0.00003 -0.00013 -0.00013 0.00003 0.00030 -0.00013 -0.00017 0.00013 -0.00019 0.00005 0.00000 0.00010 -0.00010 -0.00006 0.00014 -0.00008 0.00010 0.00000 -0.00010 0.00000 0.00006 -0.00006 -0.00118 -0.00127 -0.00012 -0.00056 0.00018 0.00003 0.00168 0.00183 0.00170 0.00063 0.00008 0.00028 -0.00052 -0.00073 -0.00095 -0.00099 -0.00109 -0.00078 -0.00082 -0.00092 -0.00114 -0.00118 -0.00128 -0.00031 0.00022 0.00027 -0.00052 0.00000 0.00005 -0.00012 0.00040 0.00045 0.00043 0.00052 0.00030 0.00060 0.00068 0.00046 0.00070 0.00079 0.00057 0.00040 0.00036 0.00047 0.00022 0.00018 0.00029 0.00010 0.00006 0.00017 -0.00017 -0.00049 0.00004 -0.00027 0.00011 0.00021 -0.00010 0.00000 0.00021 -0.00022 0.00052 0.00010 -0.00010 0.00004 -0.00020 -0.00006 -0.00040 -0.00029 0.00003 0.00014 0.00034 0.00023 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-0.00012 0.00039 -0.00155 -0.00135 -0.00133 -0.00111 -0.00091 -0.00090 -0.00150 -0.00130 -0.00129 -0.00012 0.00019 -0.00006 0.00022 0.00053 0.00029 -0.00029 0.00002 -0.00022 0.00020 0.00062 0.00043 0.00084 -0.00020 -0.00007 -0.00040 -0.00027 -0.00007 -0.00020 -0.00047 -0.00061 0.00001 0.00001 -0.00012 -0.00012 -0.00031 -0.00022 -0.00018 -0.00009 0.00034 0.00025 0.00034 0.00025 3.32499 3.27126 3.46527 2.84101 2.85202 2.66690 2.92583 2.91864 2.09089 2.08755 2.90285 2.08900 2.89310 2.09121 2.09063 2.08561 2.08421 2.08480 2.08468 2.09140 2.68039 2.67619 2.67182 2.07089 2.66673 2.06823 2.67131 2.07114 2.67600 2.07105 2.06964 1.76954 1.76654 1.66475 2.11180 2.14009 2.10778 1.99830 1.89516 1.89877 1.88597 1.90070 1.88173 1.94312 1.88207 1.80810 2.00605 1.89945 1.91465 1.95240 1.87847 1.79878 1.97487 1.92698 1.92391 1.92778 1.94626 1.91426 1.89839 1.89159 1.88423 1.92324 1.92153 1.92697 1.89574 1.90287 1.89287 2.14086 2.03831 2.10347 2.08081 2.09803 2.10406 2.08661 2.07475 2.12181 2.10698 2.08137 2.09478 2.10325 2.08435 2.09555 2.08511 2.09923 2.09884 -0.41375 1.29498 0.71895 -1.07187 1.45636 -3.03333 -0.38514 1.83060 -2.42378 -0.16150 2.01826 -2.23159 -0.65110 2.52607 1.10593 -1.04032 3.08805 -3.06829 1.06865 -1.08617 -1.02471 3.11223 0.95741 -0.81869 -2.94393 1.17361 -2.93272 1.22522 -0.94043 1.31090 -0.81435 -2.97999 3.03250 -1.13755 0.94871 -1.07211 1.04103 3.12729 1.07460 -3.09545 -1.00919 -1.15638 0.93430 3.02378 1.00984 3.10052 -1.09318 -3.10603 -1.01535 1.07414 -3.12023 -0.00440 -0.01551 3.10032 3.10998 -0.03683 0.00315 3.13953 0.01559 -3.13768 -3.10015 0.02976 0.00936 -3.13997 -3.12687 0.00698 -0.00332 3.13474 -3.13314 0.00492 -0.00931 3.13583 3.14008 0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000044 0.009396 0.002209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.024707e-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 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 2 3 4 6 7 10 6 7 16 17 8 18 9 19 20 21 22 23 24 25 11 12 13 26 14 27 15 28 15 29 30 1.7593 1.7304 1.8343 1.5035 1.5094 1.4115 1.5482 1.5445 1.1065 1.1047 1.536 1.1054 1.5309 1.1066 1.1063 1.1037 1.1029 1.1032 1.1032 1.1067 1.4183 1.4162 1.4139 1.0959 1.4111 1.0945 1.4136 1.096 1.4161 1.0959 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 2 2 3 1 1 1 6 6 6 7 7 16 2 2 2 5 5 8 3 3 3 5 5 9 6 6 6 20 20 21 7 7 7 23 23 24 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 4 6 7 10 7 16 17 16 17 17 5 8 18 8 18 18 5 9 19 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 12 12 13 26 26 14 27 27 15 28 28 15 29 29 14 30 30 101.4089 101.15 95.3881 120.9851 122.6429 120.6582 114.4759 108.5915 108.7973 108.0583 108.9147 107.8078 111.3099 107.8505 103.5858 114.9275 108.8448 109.7158 111.8396 107.6243 103.0532 113.1739 110.4134 110.2382 110.4551 111.5143 109.6952 108.7589 108.3807 107.9485 110.1853 110.0929 110.4262 108.6091 109.0238 108.4565 122.679 116.7731 120.5158 119.2167 120.2323 120.5338 119.5655 118.8624 121.5713 120.7308 119.2445 120.0214 120.4993 119.4251 120.074 119.4634 120.2738 120.2625 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 4 2 4 2 3 1 1 1 1 1 1 1 1 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 2 2 2 5 5 5 18 18 18 3 3 3 5 5 5 19 19 19 4 4 12 12 4 4 11 11 10 10 26 26 10 10 27 27 11 11 28 28 12 12 29 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 3 3 4 4 6 6 6 7 7 7 10 10 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 6 7 7 10 10 5 8 18 5 9 19 11 12 2 8 18 2 8 18 2 8 18 3 9 19 3 9 19 3 9 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 13 30 13 -23.562 74.3361 41.1515 -61.3923 83.4678 -173.7586 -22.2413 104.6934 -139.0467 -9.265 115.6352 -127.862 -37.2223 144.8284 63.4669 -59.4983 177.0175 -175.7048 61.3299 -62.1542 -58.6183 178.4164 54.9323 -46.9124 -168.6728 67.2156 -168.0348 70.2048 -53.9068 75.1088 -46.6516 -170.7632 173.8385 -65.0995 54.4337 -61.3635 59.6985 179.2318 61.6561 -177.282 -57.7487 -66.2487 53.5206 173.2533 57.847 177.6164 -62.6509 -177.9458 -58.1764 61.5563 -178.7878 -0.2877 -0.913 177.5871 178.2002 -2.1061 0.2037 179.8975 0.8972 -179.7645 -177.5983 1.74 0.5357 -179.9082 -179.1495 0.4066 -0.172 179.6199 -179.5052 0.2867 -0.5526 179.6554 179.8941 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.08966099999992 AuxInfo=1/0/N:8,9,15,13,14,11,12,5,6,7,10,2,3,4,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:30POOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s3s5;s6;s7;s4;s10;s10;s11;s12;s13s14;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.682720 0.000000 1.664456 2.636966 0.000000 1.736621 2.598294 2.570745 0.000000 2.941471 2.480111 2.503358 2.969803 0.000000 2.694524 1.449020 2.839552 3.299452 1.534063 0.000000 2.691768 3.053150 1.457959 2.948786 1.535735 2.571707 0.000000 3.484969 2.408172 3.257368 4.546358 2.562138 1.524946 3.116925 0.000000 3.513547 4.215905 2.401802 3.093598 2.541495 3.871904 1.522490 4.613171 0.000000 2.626850 3.312833 3.841138 1.383530 4.177414 4.267116 4.327913 5.569392 4.386731 0.000000 3.247775 3.301312 4.697170 2.431176 4.612558 4.328613 5.132964 5.651014 5.442336 1.403276 0.000000 3.643342 4.637009 4.639224 2.368764 5.283895 5.570749 5.176330 6.832959 4.884007 1.404636 2.455751 0.000000 4.537605 4.630444 6.020724 3.683274 5.980266 5.681790 6.496527 6.985689 6.688503 2.403643 1.396705 2.809569 0.000000 4.826974 5.650333 5.976830 3.643161 6.504533 6.665248 6.529602 7.961059 6.246595 2.406081 2.814034 1.394995 2.426084 0.000000 5.192987 5.650449 6.564527 4.154725 6.802233 6.715274 7.096584 8.029947 7.033709 2.774917 2.429039 2.426165 1.399143 1.400323 0.000000 4.030503 3.422904 3.401308 4.012510 1.106635 2.173473 2.168246 2.827293 2.975696 5.190509 5.565184 6.266614 6.899301 7.467881 7.744961 0.000000 3.094013 2.746072 3.023985 2.492123 1.115672 2.168751 2.185892 3.506451 2.610540 3.539528 3.965653 4.601331 5.263216 5.749643 6.030142 1.761029 0.000000 3.496759 1.991307 3.897196 3.810475 2.189006 1.119044 3.530424 2.186499 4.670808 4.534424 4.287215 5.900063 5.535773 6.845885 6.696327 2.546140 2.451182 0.000000 3.461442 3.696947 1.989834 4.019517 2.201860 3.016118 1.117659 3.014816 2.193492 5.393578 6.158787 6.234451 7.536600 7.597098 8.167221 2.427106 3.097593 4.013733 0.000000 4.488709 3.360504 4.089624 5.369306 2.914100 2.179980 3.620459 1.094222 5.034880 6.423542 6.472176 7.694702 7.798708 8.827295 8.876105 2.746851 3.875726 2.511608 3.339072 0.000000 3.363202 2.810872 2.733686 4.602313 2.798361 2.195969 2.767761 1.097202 4.276986 5.741511 6.048325 6.882322 7.408237 8.095818 8.326715 3.125891 3.841196 3.118940 2.402612 1.769878 0.000000 3.772093 2.548592 3.892336 5.017572 3.501305 2.166196 4.052311 1.099462 5.553438 5.858826 5.749675 7.159149 6.998902 8.183639 8.116977 3.856148 4.320651 2.554344 3.995546 1.773596 1.758956 0.000000 3.359881 4.145879 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3.936624 1.791618 1.784634 0.000000 3.697150 4.449686 2.748113 2.914293 2.805465 4.187333 2.174036 5.163286 1.103240 4.092148 5.295508 4.397773 6.474534 5.764687 6.680761 3.263690 2.491625 4.824828 3.092450 5.484965 5.001930 6.116325 0.000000 4.181830 5.057118 2.640638 4.107192 3.516750 4.757388 2.172802 5.254913 1.103165 5.436707 6.579222 5.848863 7.851213 7.252428 8.151040 3.865761 3.730121 5.637416 2.504669 5.537488 4.748130 6.251835 1.791887 0.000000 4.764908 5.093332 3.427139 4.409682 2.848505 4.335441 2.179724 4.920055 1.106733 5.657177 6.700003 6.103516 7.942170 7.443814 8.274614 2.720613 3.044612 4.981780 2.533315 4.902329 4.725491 6.000440 1.799441 1.793007 0.000000 2.929933 2.659757 4.518965 2.742808 4.403820 3.788639 5.112701 5.004681 5.960706 2.185783 1.095867 3.453289 2.185064 3.928088 3.451304 5.330785 3.914655 3.689296 5.920049 5.865921 5.421204 4.980775 5.497481 6.627683 6.702917 0.000000 4.280481 5.332519 4.829322 2.598253 5.232733 5.923615 5.231367 7.309989 4.865964 2.167964 3.443081 1.094481 3.921910 2.192352 3.455344 6.031318 4.324558 6.185104 6.314014 7.961070 7.370779 7.876655 3.839182 5.257803 5.598152 4.344023 0.000000 5.265631 5.155066 6.866404 4.647824 6.696063 6.182452 7.460666 7.422509 8.083843 3.434053 2.171305 3.923684 1.096012 3.439247 2.179386 7.532965 6.000099 5.859815 8.348356 8.219035 7.909451 7.296818 7.411493 8.747923 8.793521 2.506313 5.017868 0.000000 6.143645 6.934316 7.094512 4.577268 7.266180 7.679825 7.550743 9.142240 7.319644 3.434259 3.928640 2.170706 3.439144 1.095948 2.182212 8.035954 6.268508 7.673849 8.642035 9.824700 9.365663 9.518800 6.283929 7.774335 7.981936 5.023956 2.522685 4.348247 0.000000 6.517750 6.870645 7.893864 5.333661 7.852281 7.787459 8.442731 9.192325 8.634888 3.923915 3.449257 3.446566 2.181424 2.183619 1.095206 8.656115 6.934065 7.552438 9.472001 9.936494 9.586794 9.288287 7.728503 9.220475 9.321493 4.355611 4.363436 2.514068 2.517286 0.000000 1.0396666 0.3141200 0.2747919 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7071 LenP2D= 22839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.92D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -993.788191689675 -993.858294238618 -0.070102548943 -994.132995614195 -0.274701375577 -994.150256780742 -0.017261166548 -994.159984053426 -0.009727272683 -994.162401915051 -0.002417861625 -994.162460846168 -0.000058931117 -994.162469091319 -0.000008245151 -994.162519795985 -0.000050704666 -994.162519874338 -0.000000078353 -994.162520426629 -0.000000552291 -994.162520644523 -0.000000217894 -994.162520665084 -0.000000020561 -994.162520665532 -0.000000000448 -994.162520665655 -0.000000000123 -994.162520665674 -0.000000000019 -994.162520665695 -0.000000000021 -994.162520666 17 9.908426914706e+02 -4.674249995995e+03 1.520092843476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.76257722e-01 5.57067698e-02 7.89062837e-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 15 8 8 8 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 -0.036452170 0.006601130 -0.059559483 -0.003501975 0.020429127 -0.001325845 0.010140850 -0.008339452 -0.011857542 0.006738383 -0.014418442 0.014535978 -0.005476232 0.000421758 0.017238272 0.013575224 0.020148002 0.020391388 0.024548774 -0.014135161 0.007214089 0.005179204 0.004605053 -0.005019434 -0.003442587 -0.008827913 0.002029626 -0.011830823 -0.006856539 0.010501766 0.004335252 0.003346581 -0.000193242 0.000528928 0.000299267 0.000072142 -0.005180786 0.009880998 0.001236328 -0.009029548 -0.007875234 -0.001515968 -0.009843829 0.002655090 0.001473183 0.001765079 0.000621682 -0.003157099 0.002890812 -0.000006821 -0.006742141 0.009393422 -0.006649841 -0.001893627 -0.003429295 -0.001268313 0.009707592 0.005455793 0.001268241 0.005365625 -0.000735136 -0.004882354 -0.001973714 -0.001692517 0.003302742 0.000548672 0.000067367 0.004255878 0.000080410 0.003308937 -0.002162712 -0.003467420 0.006359039 -0.001424713 0.005798139 0.003649410 0.001108536 -0.000143144 0.002608187 -0.004149469 -0.000850555 -0.001265343 0.003931145 0.000920592 -0.003223306 -0.003079833 -0.000381586 -0.005441114 0.001201566 0.000966996 0.059559483 0.010452943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.185143540271 -994.185309596188 -0.000166055917 -994.185306954646 0.000002641542 -994.185310734278 -0.000003779632 -994.185344023901 -0.000033289622 -994.185343918573 0.000000105328 -994.185344463842 -0.000000545269 -994.185344634693 -0.000000170850 -994.185344673787 -0.000000039095 -994.185344674961 -0.000000001173 -994.185344675030 -0.000000000070 -994.185344675055 -0.000000000025 -994.185344675072 -0.000000000017 -994.185344675 13 9.898125366752e+02 -4.603741397485e+03 1.485605117725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -76.449478 -18.781042 -18.778759 -18.777190 -9.969385 -9.968676 -9.961361 -9.910366 -9.905290 -9.905186 -9.901272 -9.900708 -9.899634 -9.894815 -9.889315 -6.418464 -4.636697 -4.635736 -4.629338 -0.958314 -0.924610 -0.908698 -0.766643 -0.738808 -0.684813 -0.673472 -0.663677 -0.632539 -0.592490 -0.565194 -0.547548 -0.531751 -0.486217 -0.465664 -0.452468 -0.440391 -0.434862 -0.408517 -0.406886 -0.390060 -0.385468 -0.372488 -0.370201 -0.363306 -0.360808 -0.344279 -0.339177 -0.325355 -0.319140 -0.316833 -0.310795 -0.307147 -0.299672 -0.280560 -0.263512 -0.259953 -0.243287 -0.229025 -0.223515 -0.195124 -0.045922 -0.035359 -0.028658 -0.011134 0.008960 0.075648 0.086210 0.089207 0.093050 0.106535 0.107763 0.111779 0.125560 0.136111 0.139232 0.144497 0.146441 0.152878 0.155565 0.162468 0.166353 0.176098 0.179154 0.185679 0.194346 0.207153 0.216705 0.221685 0.224824 0.234297 0.259071 0.262575 0.269125 0.277316 0.280261 0.289425 0.308582 0.317859 0.323464 0.332067 0.335256 0.346990 0.354702 0.356826 0.360916 0.365858 0.377059 0.383247 0.388857 0.401381 0.405449 0.409475 0.416227 0.424688 0.427586 0.444411 0.448205 0.454047 0.466940 0.482115 0.486502 0.497233 0.499684 0.516651 0.574524 0.583291 0.609382 0.622852 0.629569 0.648365 0.669570 0.700895 0.727665 0.769323 0.796767 0.812439 0.829358 0.853617 0.889418 0.903729 0.919265 0.927906 0.934505 0.939078 0.969026 0.995952 0.996837 1.014336 1.021482 1.037726 1.056850 1.071962 1.080257 1.086790 1.106903 1.116842 1.132037 1.161024 1.180224 1.205763 1.265617 1.268650 1.303911 1.322280 1.378582 1.487699 1.579701 1.666443 1.846127 4.631752 4.665728 4.708657 6.250452 22.270228 22.450863 22.524717 22.534481 22.557898 22.619675 22.630252 22.632604 22.639101 22.672798 22.771287 41.459769 41.517631 41.609439 166.601403 106.131782 29.117765 29.116850 29.117785 15.961398 15.961325 15.958021 15.955852 15.956243 15.956464 15.954839 15.955043 15.956394 15.956285 15.955966 15.609115 14.673159 14.675512 14.683351 2.423096 2.594401 2.680735 1.554701 1.571682 1.556988 1.610809 1.778523 1.422862 1.971480 1.522453 1.480505 1.657248 1.581654 1.270375 1.607079 1.302468 1.189545 1.448398 1.479328 1.262848 1.342526 1.199083 1.326433 1.303522 1.453021 1.148507 1.140647 1.407540 1.380402 1.486243 1.506559 1.455492 1.875922 1.910931 1.851163 2.070524 2.262599 2.346132 1.153785 1.664910 1.844375 1.874270 1.793626 2.052716 2.963692 1.574572 1.413407 1.461334 1.594618 1.781254 1.657144 1.528616 1.168622 1.142546 1.121686 1.181255 1.416197 1.024625 1.225316 1.354386 1.579964 1.452111 1.436421 1.017309 1.405227 1.441804 1.399387 1.562507 0.956836 1.354554 1.324350 1.249443 1.412345 1.326954 1.348660 1.547644 1.409018 1.568641 2.044432 1.674271 1.467668 1.756590 1.809194 1.945194 1.824359 1.839306 1.662304 1.722545 1.624625 1.956410 1.813431 2.204685 2.070549 2.122248 2.064466 1.974285 2.290919 2.400663 1.880762 1.942709 1.919628 2.053723 1.884641 2.084870 2.059349 2.167739 2.104680 2.822756 2.490500 1.895687 1.954114 2.817537 2.630456 2.740275 2.736807 2.791898 2.904334 2.808650 2.995891 2.903612 2.968754 3.004549 2.843243 2.944670 3.003267 3.033892 3.085492 3.109619 3.059083 2.873923 2.830580 2.702001 2.814969 2.786128 2.630015 2.686933 2.745139 2.728491 2.558764 2.733352 2.752882 2.748086 3.026753 2.776492 2.989652 2.931861 4.852109 5.149769 5.484484 11.478876 11.450318 11.458260 25.389503 57.409489 57.417046 57.407494 57.408497 57.406259 57.387359 57.391725 57.389293 57.376067 57.395883 57.381008 105.850109 105.845562 105.839871 431.381965 9.898125366752D+02 PT1790.500S 2018-03-15T13:29:56.000+01:00 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 P O O O 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 1.084692 -0.521607 -0.537887 -0.580301 -0.513434 -0.037620 -0.001847 -0.715552 -0.725901 0.330714 -0.353391 -0.380567 -0.193632 -0.189343 -0.254583 0.225303 0.269298 0.227563 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74283 1.22638 0.96539 1.01703 1.14538 0.69805 1.82411 1.82050 1.82986 0.16803 0.16956 0.16604 0.46602 0.41325 0.54634 0.21613 0.12374 0.39998 1.13247 0.85932 0.94199 0.95068 1.12718 1.12969 1.12957 0.42461 0.43237 0.41197 1.13245 0.85934 0.94220 0.94943 1.09674 1.19789 1.09922 0.38692 0.47420 0.42133 1.13242 0.85932 0.93854 0.95348 1.02474 1.21709 1.15970 0.30984 0.49466 0.47269 1.17424 0.81420 0.72251 0.65274 0.94503 0.85415 0.88534 0.27112 0.03990 0.17139 1.17453 0.81407 0.74710 0.55128 0.78241 0.91553 0.81254 0.02866 0.08383 0.08645 1.17453 0.81408 0.75007 0.53153 0.85830 0.90611 0.74555 0.09283 0.02370 0.06735 1.17424 0.81435 0.72745 0.68253 0.87293 0.92827 0.91549 0.13888 0.23350 0.20732 1.17424 0.81431 0.72729 0.69522 0.93370 0.86501 0.91908 0.22645 0.13361 0.20239 1.17449 0.81408 0.77563 0.30783 0.76479 0.94012 0.81188 -0.03999 -0.07694 0.18743 1.17435 0.81414 0.75063 0.53202 0.92502 0.90607 0.79600 0.10350 0.09823 0.26024 1.17438 0.81413 0.75259 0.53322 0.89930 0.92947 0.79071 0.05898 0.17371 0.23532 1.17443 0.81415 0.75678 0.52179 0.90009 0.93629 0.76262 -0.01109 0.12573 0.22244 1.17443 0.81418 0.75755 0.51276 0.91013 0.92373 0.76545 0.06071 0.03535 0.23868 1.17440 0.81421 0.75326 0.52506 0.92326 0.90392 0.78194 0.14917 -0.01133 0.24086 0.51022 0.27418 0.50735 0.20930 0.51757 0.25301 0.51801 0.25522 0.50812 0.28561 0.51060 0.25111 0.50853 0.24996 0.50715 0.24896 0.50833 0.25595 0.50766 0.29222 0.51101 0.22625 0.51202 0.23956 0.51584 0.25955 0.51601 0.25769 0.51585 0.25692 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 P O O O 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 1.061369 -0.539842 -0.559713 -0.562478 -0.530625 0.003592 0.035964 -0.694953 -0.691283 0.340675 -0.360205 -0.361788 -0.203234 -0.192981 -0.254753 0.215596 0.283351 0.229420 0.226767 0.206262 0.238289 0.241517 0.243894 0.235726 0.200119 0.262744 0.248423 0.224612 0.226302 0.227234 0.00000 7.75191326e-01 9.21548516e-02 8.29598298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9703 0.2342 2.1086 2.8954 -81.3162 -93.2601 -101.8414 0.0199 3.0596 -1.6998 10.8230 -1.1208 -9.7022 0.0199 3.0596 -1.6998 -56.1255 42.6949 124.4511 -30.3228 15.9572 62.5969 -16.1943 18.9588 47.2699 0.5249 -3771.8428 -1054.9737 -597.8368 41.4801 159.3517 42.9158 10.2999 229.9051 4.8507 -795.9949 -827.9563 -293.9960 -15.1634 72.6342 29.1077 0 -994.1853447 4.031E-9 8.639E-5 8.0466353,-0.8333198,-7.2133155,0.0148097,2.2747552,-1.2637962 C01 [X(C11H15O3P1)] 0.7751913 0.0921549 0.8295983 @ -0.000426630 -0.000031420 0.000158307 0.000155352 0.000179582 -0.000009015 0.000305935 -0.000271653 0.000041581 -0.000032804 0.000203422 -0.000196066 0.000049570 -0.000049088 0.000025796 -0.000072377 -0.000050408 0.000022584 -0.000091814 0.000083270 -0.000037118 0.000049965 0.000037922 -0.000028851 -0.000014277 -0.000000022 -0.000001841 0.000108837 -0.000218828 0.000038400 -0.000123930 0.000111768 0.000034120 0.000067544 -0.000010910 -0.000041652 0.000070864 0.000025956 -0.000038763 -0.000031340 0.000073671 -0.000003040 0.000004000 -0.000074237 0.000006924 -0.000003761 -0.000006933 0.000005413 0.000015551 0.000002288 -0.000006847 -0.000010986 0.000008166 0.000001235 0.000021159 0.000010010 0.000004762 -0.000001658 0.000010668 -0.000002350 -0.000021221 0.000011916 0.000020865 -0.000007166 0.000000031 0.000013020 0.000000143 -0.000004641 0.000007652 0.000006976 -0.000005961 0.000009811 -0.000007650 0.000016839 -0.000007355 0.000024201 -0.000029839 -0.000014621 -0.000017826 0.000006102 0.000003059 -0.000011052 -0.000013439 0.000001889 -0.000005899 0.000000265 -0.000008150 0.000000297 -0.000014499 0.000000250 211.08966099999992 AuxInfo=1/0/N:8,9,15,13,14,11,12,5,6,7,10,2,3,4,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:30POOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s3s5;s6;s7;s4;s10;s10;s11;s12;s13s14;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000271723 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.08966099999992 0 1 AuxInfo=1/0/N:8,9,15,13,14,11,12,5,6,7,10,2,3,4,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:30POOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s3s5;s6;s7;s4;s10;s10;s11;s12;s13s14;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19820.inp" -scrdir="/scratch/" chk=000271723-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271723 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 16 16 16 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 30.9737634 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 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 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 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| 0.000457 0.000102 0.103325 0.031515 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.153237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.1383679767 188 432 188 60 60 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 30 30 30 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 0 211.08966099999992 AuxInfo=1/0/N:8,9,15,13,14,11,12,5,6,7,10,2,3,4,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:30POOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s3s5;s6;s7;s4;s10;s10;s11;s12;s13s14;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.759278 0.000000 1.730446 2.700722 0.000000 1.834314 2.776303 2.637285 0.000000 3.026500 2.519734 2.529479 3.071463 0.000000 2.842350 1.503487 2.966396 3.462407 1.548161 0.000000 2.844403 3.107398 1.509427 3.179493 1.544470 2.600672 0.000000 3.718279 2.456744 3.514302 4.777766 2.600120 1.536006 3.157248 0.000000 3.812946 4.416337 2.453851 3.538537 2.567104 3.953462 1.530917 4.634716 0.000000 2.827971 3.514748 3.997586 1.411478 4.206082 4.373062 4.556510 5.770069 4.856036 0.000000 3.256274 3.426784 4.757611 2.483062 4.744959 4.459995 5.352824 5.797221 5.938683 1.418294 0.000000 4.032283 4.891941 4.943573 2.408098 5.203609 5.629139 5.427272 7.055506 5.352460 1.416241 2.461134 0.000000 4.631142 4.771913 6.142987 3.755789 6.068067 5.774380 6.729281 7.110928 7.213561 2.443034 1.413921 2.827684 0.000000 5.204216 5.904113 6.287270 3.706714 6.425052 6.708096 6.785028 8.158824 6.738761 2.443199 2.832703 1.411131 2.443951 0.000000 5.455252 5.863398 6.803248 4.238611 6.803321 6.778993 7.353918 8.191850 7.565204 2.828710 2.457647 2.454628 1.413571 1.416142 0.000000 4.125720 3.461314 3.457011 4.084247 1.106463 2.171019 2.160813 2.851704 2.878234 5.155386 5.674570 6.059373 6.935713 7.244613 7.637415 0.000000 3.033462 2.745005 2.893864 2.434245 1.104724 2.172418 2.170709 3.529366 2.707185 3.404243 4.049031 4.279551 5.291398 5.462103 5.898658 1.786707 0.000000 3.605546 2.064763 3.981240 3.904681 2.173553 1.105424 3.533434 2.174141 4.727328 4.534225 4.396949 5.769832 5.567153 6.691399 6.614759 2.503564 2.458441 0.000000 3.530486 3.599985 2.063341 4.207881 2.191374 2.922935 1.106577 2.907742 2.177214 5.583454 6.282651 6.506710 7.681308 7.861340 8.383267 2.462768 3.089448 3.912052 0.000000 4.679681 3.428313 4.256150 5.531479 2.877839 2.184255 3.539240 1.106314 4.865325 6.543033 6.618980 7.764211 7.904844 8.874326 8.945565 2.685695 3.858923 2.530353 3.137325 0.000000 3.546950 2.762772 3.014512 4.839253 2.880245 2.195673 2.852654 1.103724 4.339219 5.973956 6.153105 7.220266 7.523359 8.410460 8.550812 3.240169 3.879927 3.102437 2.354749 1.796522 0.000000 4.103632 2.647225 4.254547 5.308335 3.538287 2.172013 4.152387 1.102927 5.657565 6.129826 5.910232 7.491303 7.141638 8.485016 8.341472 3.846128 4.334483 2.491822 3.936624 1.791619 1.784634 0.000000 3.697151 4.449687 2.748114 2.914293 2.805465 4.187334 2.174036 5.163287 1.103241 4.092148 5.295508 4.397773 6.474534 5.764687 6.680761 3.263690 2.491625 4.824828 3.092450 5.484966 5.001931 6.116325 0.000000 4.181831 5.057119 2.640639 4.107193 3.516750 4.757388 2.172803 5.254914 1.103165 5.436708 6.579222 5.848864 7.851214 7.252429 8.151041 3.865761 3.730121 5.637416 2.504669 5.537489 4.748130 6.251835 1.791887 0.000000 4.764908 5.093333 3.427139 4.409682 2.848504 4.335441 2.179724 4.920054 1.106733 5.657177 6.700003 6.103516 7.942170 7.443814 8.274614 2.720612 3.044612 4.981780 2.533315 4.902329 4.725490 6.000440 1.799441 1.793006 0.000000 2.929933 2.659756 4.518964 2.742807 4.403820 3.788639 5.112701 5.004682 5.960705 2.185782 1.095867 3.453289 2.185064 3.928088 3.451304 5.330785 3.914654 3.689296 5.920049 5.865922 5.421204 4.980775 5.497481 6.627683 6.702917 0.000000 4.280482 5.332519 4.829322 2.598253 5.232732 5.923615 5.231368 7.309989 4.865965 2.167964 3.443080 1.094480 3.921909 2.192352 3.455344 6.031317 4.324558 6.185104 6.314014 7.961070 7.370779 7.876655 3.839182 5.257803 5.598153 4.344023 0.000000 5.265631 5.155066 6.866405 4.647824 6.696062 6.182452 7.460666 7.422510 8.083843 3.434053 2.171305 3.923684 1.096013 3.439247 2.179386 7.532965 6.000098 5.859815 8.348355 8.219035 7.909451 7.296818 7.411494 8.747924 8.793521 2.506313 5.017868 0.000000 6.143646 6.934316 7.094512 4.577268 7.266179 7.679825 7.550743 9.142240 7.319644 3.434259 3.928640 2.170705 3.439145 1.095948 2.182213 8.035954 6.268508 7.673849 8.642035 9.824701 9.365663 9.518800 6.283929 7.774335 7.981936 5.023956 2.522685 4.348248 0.000000 6.517750 6.870645 7.893864 5.333661 7.852280 7.787458 8.442731 9.192325 8.634887 3.923914 3.449257 3.446566 2.181424 2.183618 1.095205 8.656114 6.934064 7.552437 9.472000 9.936494 9.586794 9.288287 7.728502 9.220475 9.321492 4.355611 4.363435 2.514068 2.517286 0.000000 C11H15O3P 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 0 211.08966099999992 AuxInfo=1/0/N:8,9,15,13,14,11,12,5,6,7,10,2,3,4,1/E:(1,2)(4,5)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:30POOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s3s5;s6;s7;s4;s10;s10;s11;s12;s13s14;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0396665 0.3141200 0.2747919 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7071 LenP2D= 22839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.92D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -993.799775555697 -993.815804367890 -0.016028812193 -994.141602314532 -0.325797946642 -994.168252976570 -0.026650662038 -994.180200717708 -0.011947741137 -994.184917041365 -0.004716323658 -994.185169807736 -0.000252766371 -994.185191064952 -0.000021257216 -994.185197595747 -0.000006530795 -994.185353306539 -0.000155710792 -994.185353574092 -0.000000267553 -994.185353627137 -0.000000053045 -994.185353815419 -0.000000188282 -994.185353830632 -0.000000015213 -994.185353831498 -0.000000000866 -994.185353831625 -0.000000000127 -994.185353831650 -0.000000000024 -994.185353831694 -0.000000000044 -994.185353832 18 9.898125986169e+02 -4.603741305825e+03 1.485604985400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208713. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 3.18D+02 1.03D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 8.56D+01 1.51D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 3.52D-01 7.48D-02. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 9.40D-05 6.84D-04. 57 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 1.36D-08 1.32D-05. 7 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 1.60D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 5.49D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 427 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.971 -0.316 148.273 4.662 -0.585 97.846 332.382 3.017 290.437 20.656 0.196 169.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1507.300S 2018-03-15T13:36:56.000+01:00 -76.44948 -18.78105 -18.77878 -18.77722 -9.96937 -9.96867 -9.96136 -9.91035 -9.90529 -9.90518 -9.90127 -9.90070 -9.89963 -9.89481 -9.88931 -6.41846 -4.63670 -4.63574 -4.62934 -0.95832 -0.92462 -0.90871 -0.76664 -0.73880 -0.68481 -0.67347 -0.66368 -0.63253 -0.59249 -0.56519 -0.54755 -0.53175 -0.48622 -0.46566 -0.45247 -0.44039 -0.43485 -0.40852 -0.40689 -0.39006 -0.38547 -0.37249 -0.37020 -0.36331 -0.36081 -0.34428 -0.33918 -0.32536 -0.31914 -0.31683 -0.31080 -0.30715 -0.29968 -0.28057 -0.26352 -0.25996 -0.24329 -0.22904 -0.22352 -0.19513 -0.04591 -0.03537 -0.02866 -0.01113 0.00896 0.07565 0.08621 0.08921 0.09304 0.10654 0.10776 0.11178 0.12557 0.13612 0.13923 0.14450 0.14645 0.15287 0.15557 0.16247 0.16633 0.17611 0.17916 0.18568 0.19434 0.20715 0.21671 0.22168 0.22485 0.23432 0.25908 0.26256 0.26913 0.27731 0.28029 0.28943 0.30855 0.31787 0.32347 0.33210 0.33531 0.34702 0.35471 0.35683 0.36091 0.36586 0.37707 0.38325 0.38886 0.40139 0.40549 0.40948 0.41624 0.42470 0.42761 0.44439 0.44822 0.45406 0.46693 0.48213 0.48654 0.49727 0.49971 0.51659 0.57452 0.58326 0.60938 0.62285 0.62957 0.64841 0.66951 0.70090 0.72768 0.76932 0.79677 0.81242 0.82937 0.85359 0.88941 0.90371 0.91926 0.92791 0.93451 0.93907 0.96902 0.99595 0.99688 1.01433 1.02150 1.03772 1.05688 1.07197 1.08028 1.08680 1.10690 1.11684 1.13203 1.16103 1.18025 1.20577 1.26560 1.26865 1.30391 1.32230 1.37861 1.48768 1.57969 1.66641 1.84611 4.63173 4.66572 4.70864 6.25045 22.27023 22.45087 22.52472 22.53449 22.55790 22.61968 22.63025 22.63261 22.63911 22.67280 22.77129 41.45975 41.51761 41.60942 166.60140 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 P O O O 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 1.061323 -0.539833 -0.559726 -0.562484 -0.530607 0.003754 0.036002 -0.694963 -0.691282 0.340806 -0.360340 -0.361873 -0.203280 -0.193009 -0.254712 0.215561 0.283344 0.229328 0.226776 0.206266 0.238266 0.241522 0.243886 0.235702 0.200116 0.262871 0.248442 0.224635 0.226298 0.227210 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 P O O O C C C C C C C C C C C 1.061323 -0.539833 -0.559726 -0.562484 -0.031702 0.233082 0.262778 -0.008909 -0.011579 0.340806 -0.097469 -0.113431 0.021355 0.033289 -0.027502 0.00000 6.86442774e-01 -2.07051623e-02 -9.08473339e-01 2.06971386e+02 -3.15944611e-01 1.48272806e+02 4.66240288e+00 -5.84684029e-01 9.78455357e+01 -15.2129 -1.4226 0.0023 0.0025 0.0025 6.7055 26.0897 35.1245 40.4577 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5524 34.8424 40.2778 80.5056 109.5844 154.0122 185.9109 207.9486 223.8170 230.1941 239.9872 295.8651 332.0692 368.9832 383.7466 400.6567 411.2264 434.0504 476.1303 499.8413 539.5889 590.3458 592.9224 616.2762 623.4806 656.3501 693.5003 760.1298 782.2792 809.1775 813.4186 833.6816 882.3726 901.9168 912.9385 927.2409 963.9645 983.0861 983.3114 984.5872 1021.0694 1028.7265 1077.1277 1086.1148 1120.7780 1142.2502 1151.9167 1165.5959 1177.2006 1197.7223 1243.8728 1286.6790 1309.9710 1311.8887 1312.2083 1330.1710 1377.4535 1378.1676 1386.3042 1389.9699 1439.3507 1444.1655 1457.9700 1460.2083 1471.9437 1479.5414 1482.3165 1588.3254 1602.6295 2986.7882 2987.8299 3002.5903 3010.3748 3026.5393 3069.4002 3085.0790 3085.7874 3101.0976 3107.8846 3126.0709 3134.1175 3147.7167 3159.5872 3171.1138 3.6033 4.6692 4.0690 5.5241 4.6083 2.9696 4.8300 2.4633 1.0964 1.3463 5.1550 3.1539 3.5336 3.1094 6.8944 4.1013 2.9446 5.0351 3.6805 3.1329 5.3746 7.4706 7.1145 5.4780 7.2982 2.8323 2.1835 1.5974 3.9574 5.5713 4.6306 1.2502 2.1764 1.4341 2.0661 2.1619 1.3726 1.5662 1.4830 3.1295 2.1096 1.3714 1.5574 2.6708 1.9904 1.8318 2.3129 1.1151 1.2253 2.6767 1.3437 1.4327 1.3201 1.1735 1.2315 1.4787 1.4019 7.1444 1.2306 1.2633 2.3211 1.0824 1.0513 1.0562 2.1835 1.0500 1.0482 6.4038 6.2222 1.0370 1.0366 1.0621 1.0861 1.0858 1.1008 1.0979 1.0980 1.1001 1.1012 1.0847 1.0887 1.0937 1.0964 1.1002 0.0014 0.0033 0.0039 0.0211 0.0326 0.0415 0.0984 0.0628 0.0324 0.0420 0.1749 0.1627 0.2296 0.2494 0.5982 0.3879 0.2934 0.5589 0.4916 0.4612 0.9220 1.5340 1.4736 1.2258 1.6715 0.7189 0.6187 0.5438 1.4269 2.1493 1.8052 0.5120 0.9984 0.6873 1.0146 1.0952 0.7515 0.8918 0.8448 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