Gaussian 09 GINC-KIMIK2071 CBGUSER 000269026 EM64L-G09RevD.01 28-Feb-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 160.0865 0 1 AuxInfo=1/0/N:9,8,10,6,11,7,12,5,4,1,2,3/CRV:7.3,8.2,11.1,12.1/rA:24OO1O1NN2CCCCCCC3HHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s6;s8;s9;s4s10;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20630.inp" -scrdir="/scratch/" chk=000269026.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 24 12 5 5 7 11 7 8 13 14 12 15 9 16 17 10 18 19 11 20 21 22 23 1.3775 0.9947 1.2042 1.1999 1.3415 1.4856 1.4957 1.5388 1.532 1.1103 1.1122 1.5353 1.136 1.5322 1.11 1.1091 1.5312 1.1095 1.1076 1.5294 1.1145 1.1087 1.1191 1.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 7 3 7 7 7 8 8 13 4 4 4 6 6 12 6 6 6 9 9 16 8 8 8 10 10 18 9 9 9 11 11 20 4 4 4 10 10 22 1 1 2 1 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 24 7 11 11 4 8 13 14 13 14 14 6 12 15 12 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 2 7 7 113.0496 114.7992 123.5898 121.5951 118.4176 115.8489 108.8558 107.5038 109.765 108.7731 105.5852 114.4668 109.4201 107.5463 110.507 107.7501 106.8178 113.845 108.5686 110.5702 108.9133 109.4067 105.1572 113.0832 108.8037 110.0127 109.0643 110.09 105.4929 112.669 110.2787 109.4212 110.3971 108.7685 105.007 113.8128 107.2664 108.2824 109.6999 111.0519 106.396 119.9963 107.7164 132.2859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 7 11 5 5 5 11 11 11 5 5 5 7 7 7 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 4 4 6 6 15 15 6 6 6 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 5 5 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 7 3 3 6 12 15 6 12 15 10 22 23 10 22 23 4 12 15 4 12 15 4 12 15 9 16 17 9 16 17 9 16 17 1 2 1 2 1 2 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 4 22 23 4 22 23 4 22 23 1.0277 -179.3435 179.1463 0.575 152.8241 -82.5287 33.1436 -28.5732 96.074 -148.2536 134.8558 13.3206 -101.1357 -43.6216 -165.1567 80.3869 80.0824 -43.9873 -160.3512 -44.1481 -168.2178 75.4183 -158.064 77.8663 -38.4976 -75.177 163.3346 48.4573 48.581 -72.9073 172.2153 163.6475 42.1592 -72.7182 143.2928 -37.1418 -89.7853 89.7801 27.1566 -153.278 59.0337 -179.6212 -64.5128 -179.6696 -58.3245 56.7838 -65.2293 56.1158 171.2242 -74.7939 49.0538 164.0763 164.0081 -72.1441 42.8783 48.71 172.5578 -72.4198 87.6705 -152.1561 -34.8282 -36.1117 84.0617 -158.6104 -150.8282 -30.6548 86.673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4468 LenP2D= 15926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00293 0.00508 0.00560 0.00595 0.00991 0.01959 0.02235 0.02402 0.03373 0.03621 0.03713 0.04234 0.04393 0.04562 0.04649 0.04842 0.05104 0.05394 0.05676 0.05820 0.06546 0.07155 0.07662 0.08570 0.08801 0.08888 0.09003 0.09861 0.10288 0.12453 0.12613 0.15005 0.15169 0.15832 0.19008 0.20030 0.21956 0.24314 0.24876 0.27025 0.27244 0.28258 0.28439 0.29079 0.29488 0.30608 0.30862 0.31755 0.31918 0.32215 0.32435 0.32542 0.32544 0.32609 0.32707 0.32733 0.32852 0.33111 0.33828 0.45338 0.48749 0.48828 0.60175 0.74605 1.03214 RFO step: Lambda=-3.79218922D-07. 1 2 3 0.00235651 0.00000400 0.00000000 0.00000487 0.00000436 0.00000436 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.64818 1.88158 2.35720 2.42848 2.63580 2.77476 2.80448 2.94252 2.91787 2.09236 2.08834 2.89764 2.09747 2.92418 2.09340 2.09660 2.92776 2.09239 2.09685 2.90733 2.08948 2.09281 2.09240 2.09385 1.90720 1.96315 2.09511 2.22478 1.99391 2.03107 1.86043 1.86879 1.91883 1.90344 1.87488 1.99792 1.94710 1.81064 1.98098 1.86471 1.84497 2.01296 1.87707 1.91100 1.90179 1.90265 1.85151 1.99075 1.88590 1.91676 1.89355 1.91491 1.85684 2.02047 1.91879 1.90321 1.92518 1.83781 1.84895 2.01939 1.87963 1.85217 1.92119 1.93079 1.85209 2.13570 1.92081 2.22620 0.01794 -3.09274 3.13603 0.01126 1.98472 -2.01884 -0.04053 -1.17521 1.10441 3.08272 -2.94429 1.18162 -0.79583 0.21688 -1.94040 2.36535 1.24640 -1.01655 -3.04304 -0.90075 3.11949 1.09300 -2.90320 1.11704 -0.90945 -1.04391 3.11361 1.10919 1.07254 -1.05312 -3.05754 3.12397 0.99831 -1.00611 3.10745 -0.00121 -0.88740 2.28713 1.15068 -1.95798 1.16931 -3.00684 -0.98827 -3.00157 -0.89454 1.12404 -0.98820 1.11883 3.13741 -1.45710 0.73855 2.75854 2.72333 -1.36421 0.65579 0.70149 2.89713 -1.36606 0.97685 3.11222 -1.12963 -1.21554 0.91983 2.96116 3.08015 -1.06767 0.97366 -0.00023 0.00002 0.00007 0.00008 -0.00025 0.00000 0.00000 -0.00008 -0.00005 0.00001 0.00003 0.00004 0.00006 0.00005 -0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00007 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00006 -0.00008 0.00001 -0.00014 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00004 0.00002 -0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00005 0.00000 0.00004 0.00003 0.00001 -0.00003 -0.00004 -0.00001 0.00005 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00013 0.00001 0.00004 0.00000 -0.00020 0.00001 -0.00007 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 -0.00008 0.00004 0.00000 0.00007 0.00002 0.00001 0.00001 -0.00008 0.00002 0.00007 -0.00013 0.00004 -0.00014 -0.00008 0.00003 -0.00008 0.00006 0.00012 -0.00005 0.00010 -0.00013 -0.00017 0.00006 -0.00010 0.00022 -0.00021 0.00007 0.00013 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00011 0.00013 -0.00002 0.00009 -0.00007 0.00000 -0.00005 0.00003 -0.00001 -0.00010 0.00030 -0.00011 -0.00011 0.00004 0.00000 0.00004 0.00019 -0.00023 -0.00002 -0.00014 -0.00061 -0.00010 0.00065 0.00072 0.00082 0.00010 0.00016 0.00027 -0.00046 -0.00048 -0.00056 0.00014 0.00012 0.00004 0.00001 0.00004 -0.00020 -0.00003 -0.00001 -0.00024 0.00004 0.00007 -0.00017 -0.00030 -0.00022 -0.00038 -0.00028 -0.00019 -0.00036 -0.00023 -0.00015 -0.00031 0.00017 0.00003 0.00026 0.00012 0.00031 0.00017 0.00041 0.00026 0.00025 0.00037 0.00021 0.00020 0.00042 0.00026 0.00025 -0.00011 -0.00016 -0.00022 -0.00001 -0.00007 -0.00012 0.00000 -0.00006 -0.00011 -0.00029 -0.00005 -0.00010 -0.00022 0.00002 -0.00003 -0.00020 0.00003 -0.00002 -0.00049 0.00003 0.00006 0.00010 -0.00036 0.00013 -0.00001 -0.00025 -0.00020 0.00001 0.00006 0.00021 0.00018 0.00010 -0.00005 0.00003 0.00011 0.00007 -0.00007 -0.00015 -0.00002 -0.00001 -0.00004 0.00020 0.00031 0.00012 -0.00026 0.00012 -0.00015 -0.00006 0.00033 -0.00023 0.00013 -0.00003 -0.00015 0.00037 0.00022 -0.00017 -0.00043 -0.00004 0.00004 -0.00002 0.00003 -0.00026 0.00021 0.00006 -0.00001 0.00019 0.00023 -0.00025 0.00011 -0.00008 -0.00022 0.00023 0.00025 -0.00007 -0.00028 -0.00017 0.00000 0.00007 -0.00064 0.00079 0.00026 -0.00020 -0.00032 -0.00010 -0.00002 0.00013 -0.00022 -0.00047 -0.00026 0.00045 0.00360 0.00352 0.00357 0.00282 0.00274 0.00279 -0.00533 -0.00522 -0.00494 -0.00450 -0.00438 -0.00410 0.00113 0.00089 0.00110 0.00075 0.00051 0.00072 0.00088 0.00063 0.00085 -0.00096 -0.00123 -0.00110 -0.00046 -0.00074 -0.00060 -0.00059 -0.00087 -0.00073 0.00076 0.00049 0.00108 0.00082 0.00083 0.00056 -0.00114 -0.00072 -0.00098 -0.00096 -0.00054 -0.00080 -0.00083 -0.00041 -0.00067 0.00082 0.00084 0.00094 0.00033 0.00035 0.00045 0.00058 0.00059 0.00069 0.00243 0.00184 0.00149 0.00214 0.00155 0.00120 0.00236 0.00177 0.00142 -0.00063 0.00004 0.00010 0.00010 -0.00056 0.00014 -0.00008 -0.00028 -0.00019 0.00002 0.00009 0.00020 0.00014 0.00007 -0.00007 0.00000 0.00003 0.00011 -0.00007 -0.00008 0.00000 0.00000 -0.00003 0.00012 0.00032 0.00018 -0.00040 0.00019 -0.00029 -0.00014 0.00036 -0.00031 0.00018 0.00008 -0.00020 0.00048 0.00009 -0.00034 -0.00037 -0.00014 0.00026 -0.00022 0.00010 -0.00014 0.00021 0.00004 0.00004 0.00017 0.00022 -0.00022 0.00000 0.00004 -0.00024 0.00033 0.00017 -0.00007 -0.00033 -0.00014 -0.00001 0.00000 -0.00035 0.00067 0.00014 -0.00017 -0.00032 -0.00006 0.00017 -0.00010 -0.00024 -0.00062 -0.00087 0.00036 0.00426 0.00424 0.00440 0.00291 0.00289 0.00305 -0.00579 -0.00570 -0.00549 -0.00436 -0.00427 -0.00406 0.00115 0.00093 0.00090 0.00072 0.00050 0.00048 0.00092 0.00070 0.00068 -0.00126 -0.00145 -0.00148 -0.00074 -0.00093 -0.00096 -0.00082 -0.00101 -0.00104 0.00093 0.00052 0.00135 0.00094 0.00114 0.00073 -0.00073 -0.00046 -0.00073 -0.00059 -0.00032 -0.00060 -0.00041 -0.00015 -0.00042 0.00071 0.00067 0.00072 0.00032 0.00028 0.00033 0.00057 0.00054 0.00059 0.00215 0.00179 0.00139 0.00192 0.00157 0.00116 0.00216 0.00180 0.00140 2.64755 1.88162 2.35730 2.42858 2.63524 2.77490 2.80440 2.94224 2.91768 2.09238 2.08843 2.89784 2.09761 2.92424 2.09333 2.09660 2.92779 2.09250 2.09678 2.90725 2.08949 2.09281 2.09237 2.09397 1.90753 1.96333 2.09472 2.22497 1.99362 2.03093 1.86079 1.86848 1.91901 1.90352 1.87468 1.99840 1.94718 1.81030 1.98061 1.86457 1.84523 2.01274 1.87717 1.91086 1.90200 1.90269 1.85155 1.99092 1.88612 1.91654 1.89355 1.91495 1.85661 2.02080 1.91897 1.90314 1.92486 1.83767 1.84894 2.01939 1.87928 1.85284 1.92133 1.93062 1.85178 2.13565 1.92097 2.22610 0.01770 -3.09335 3.13516 0.01161 1.98898 -2.01460 -0.03614 -1.17230 1.10730 3.08577 -2.95008 1.17592 -0.80132 0.21252 -1.94466 2.36128 1.24755 -1.01562 -3.04214 -0.90003 3.11999 1.09348 -2.90227 1.11774 -0.90877 -1.04517 3.11216 1.10771 1.07181 -1.05404 -3.05849 3.12314 0.99729 -1.00716 3.10837 -0.00069 -0.88606 2.28807 1.15182 -1.95724 1.16859 -3.00730 -0.98900 -3.00216 -0.89486 1.12344 -0.98861 1.11869 3.13699 -1.45639 0.73922 2.75926 2.72365 -1.36393 0.65612 0.70206 2.89767 -1.36547 0.97900 3.11401 -1.12825 -1.21361 0.92140 2.96233 3.08231 -1.06587 0.97506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000041 0.008969 0.002356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.314662e-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 1 1 2 3 4 4 4 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 24 12 5 5 7 11 7 8 13 14 12 15 9 16 17 10 18 19 11 20 21 22 23 1.4014 0.9957 1.2474 1.2851 1.3948 1.4683 1.4841 1.5571 1.5441 1.1072 1.1051 1.5334 1.1099 1.5474 1.1078 1.1095 1.5493 1.1072 1.1096 1.5385 1.1057 1.1075 1.1073 1.108 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 5 5 7 3 7 7 7 8 8 13 4 4 4 6 6 12 6 6 6 9 9 16 8 8 8 10 10 18 9 9 9 11 11 20 4 4 4 10 10 22 1 1 2 1 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 24 7 11 11 4 8 13 14 13 14 14 6 12 15 12 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 2 7 7 109.2747 112.4802 120.0412 127.4705 114.2424 116.3718 106.5949 107.0737 109.941 109.059 107.4229 114.4724 111.5603 103.7419 113.5018 106.8398 105.7089 115.3342 107.5483 109.492 108.9648 109.0139 106.0838 114.0618 108.054 109.8223 108.4925 109.716 106.3894 115.7641 109.9387 109.046 110.305 105.299 105.9372 115.7023 107.6949 106.1213 110.0759 110.626 106.1172 122.3667 110.054 127.5519 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 7 11 5 5 5 11 11 11 5 5 5 7 7 7 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 4 4 6 6 15 15 6 6 6 16 16 16 17 17 17 8 8 8 18 18 18 19 19 19 9 9 9 20 20 20 21 21 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 5 5 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 7 3 3 6 12 15 6 12 15 10 22 23 10 22 23 4 12 15 4 12 15 4 12 15 9 16 17 9 16 17 9 16 17 1 2 1 2 1 2 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 4 22 23 4 22 23 4 22 1.0279 -177.2008 179.6815 0.6451 113.7163 -115.671 -2.3223 -67.3348 63.2779 176.6266 -168.6954 67.7016 -45.5976 12.4265 -111.1765 135.5243 71.4134 -58.2439 -174.3534 -51.609 178.7337 62.6242 -166.3409 64.0018 -52.1077 -59.8119 178.3967 63.5519 61.4523 -60.3391 -175.1839 178.9901 57.1987 -57.6461 178.0436 -0.0692 -50.8444 131.0427 65.929 -112.1839 66.9968 -172.2793 -56.6235 -171.9771 -51.2532 64.4026 -56.6195 64.1045 179.7603 -83.4855 42.3158 158.0528 156.0354 -78.1633 37.5737 40.1922 165.9934 -78.2695 55.9695 178.3169 -64.7233 -69.6451 52.7024 169.6622 176.4795 -61.1731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.0865 AuxInfo=1/0/N:9,8,10,6,11,7,12,5,4,1,2,3/CRV:7.3,8.2,11.1,12.1/rA:24OO1O1NN2CCCCCCC3HHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s6;s8;s9;s4s10;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237482 0.000000 5.084393 4.438031 0.000000 3.553583 2.971504 2.184337 0.000000 3.947186 3.598471 1.199850 1.341518 0.000000 3.162744 3.344003 4.685796 2.543358 3.700300 0.000000 2.354142 2.509076 3.494004 1.485647 2.383007 1.538790 0.000000 3.767207 3.257522 5.473117 3.324358 4.624313 1.532045 2.602070 0.000000 4.860971 3.723947 5.207207 3.335963 4.655201 2.567623 3.294607 1.532189 0.000000 4.716458 3.152383 4.033512 2.534420 3.683125 3.080490 3.058852 2.555766 1.531227 0.000000 4.707098 3.586801 2.746662 1.495709 2.501400 2.983104 2.602434 3.215702 2.547303 1.529375 0.000000 1.377503 1.204229 4.164958 2.466020 3.109460 2.525962 1.535347 2.940887 3.728940 3.378554 3.440528 0.000000 4.142591 4.271637 4.630255 2.684857 3.794357 1.110346 2.169131 2.174979 2.739281 3.288384 2.873736 3.473066 0.000000 3.030833 3.855404 5.499136 3.436277 4.419423 1.112238 2.152785 2.163562 3.493151 4.149225 4.070925 2.892351 1.770181 0.000000 2.361799 3.295181 3.659766 2.124880 2.482591 2.173497 1.135959 3.521256 4.345875 4.150351 3.458933 2.157991 2.595669 2.329402 0.000000 4.469630 4.234334 6.490223 4.335770 5.628907 2.159220 3.514529 1.109972 2.163828 3.500954 4.176929 3.875571 2.581613 2.367780 4.271830 0.000000 3.262522 2.583332 5.741575 3.647598 4.846257 2.184368 2.794749 1.109148 2.169597 2.845899 3.716428 2.511016 3.098010 2.595104 3.726735 1.762397 0.000000 5.513521 4.184190 6.131468 4.339401 5.630247 3.508022 4.258950 2.162086 1.109541 2.164624 3.478828 4.418578 3.764449 4.301826 5.334399 2.471485 2.464264 0.000000 5.622580 4.695979 5.417300 3.675959 4.963016 2.862784 3.775539 2.176233 1.107615 2.176376 2.718798 4.539568 2.590763 3.759107 4.698977 2.479115 3.086572 1.764778 0.000000 4.110319 2.221661 4.110448 2.648221 3.655658 3.294224 2.964493 2.736736 2.183973 1.114510 2.183860 2.762975 3.815085 4.249158 4.068965 3.764401 2.580094 2.591975 3.100364 0.000000 5.745613 3.979940 4.491574 3.418031 4.404994 4.149537 4.137552 3.488202 2.168605 1.108696 2.158541 4.387756 4.244288 5.219846 5.208021 4.306128 3.745180 2.388291 2.591965 1.763875 0.000000 5.453707 4.153678 2.320919 2.117338 2.582989 4.076983 3.485695 4.287076 3.460175 2.178349 1.119083 4.174104 3.933986 5.147230 4.230807 5.256853 4.695031 4.243622 3.589771 2.690873 2.330618 0.000000 5.319376 4.497503 3.289096 2.125937 3.084430 2.994194 3.025223 3.346977 2.648107 2.190859 1.112760 4.167641 2.479776 4.037576 3.727800 4.105476 4.119779 3.637421 2.355787 3.092068 2.697929 1.787065 0.000000 0.994693 2.372501 5.745366 4.347397 4.674649 4.025325 3.262719 4.383173 5.447359 5.264706 5.426981 1.989941 5.055471 3.875668 3.338125 5.047062 3.668897 5.958044 6.310281 4.498916 6.223965 6.106731 6.133151 0.000000 1.0779268 0.9299116 0.6404821 -10.05064 -9.97562 -9.93857 -9.92383 -9.90573 -9.90026 -9.89755 -1.09635 -1.05196 -0.96374 -0.89560 -0.76133 -0.73297 -0.68552 -0.64354 -0.59585 -0.58457 -0.53005 -0.49976 -0.48026 -0.46099 -0.45496 -0.43596 -0.42306 -0.41343 -0.40745 -0.39164 -0.38347 -0.37741 -0.36338 -0.34926 -0.33907 -0.32990 -0.31691 -0.30286 -0.29407 -0.28907 -0.28611 -0.25271 -0.22753 -0.16854 -0.06762 -0.05898 0.02761 0.07118 0.08031 0.08614 0.08845 0.10958 0.11147 0.11893 0.12103 0.12524 0.14477 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85942 0.95093 0.87714 1.08434 1.19947 1.18115 0.30103 0.43840 0.38992 1.13245 0.85920 0.97455 0.82926 1.21777 1.09659 1.09997 0.41240 0.36576 0.20641 1.13254 0.85903 0.98010 0.89676 1.32900 0.99909 1.04065 0.43112 0.20249 0.36684 1.15939 0.83078 0.84555 0.68741 0.95030 0.93870 1.13897 0.08571 0.05947 0.39558 1.16018 0.82986 0.94364 0.80287 1.09400 0.88966 0.81111 0.22173 0.00297 0.21670 1.17426 0.81420 0.72345 0.63965 0.88408 0.88581 0.90109 0.10332 0.14646 0.15041 1.17434 0.81404 0.73309 0.61080 0.91325 0.79422 0.89359 0.08330 0.01251 0.10439 1.17427 0.81422 0.72265 0.62718 0.88463 0.89849 0.88563 0.11329 0.16747 0.13826 1.17429 0.81424 0.72550 0.60685 0.88013 0.86634 0.91562 0.14331 0.07043 0.20988 1.17424 0.81422 0.72157 0.64060 0.93095 0.87193 0.87680 0.17851 0.07869 0.11863 1.17430 0.81426 0.73116 0.63140 0.76384 0.96519 0.90960 0.08364 0.19458 0.14169 1.17462 0.81384 0.81424 0.21849 0.79029 0.74229 0.92163 0.11153 0.14359 0.10217 0.50980 0.26564 0.50960 0.25633 0.49467 0.21438 0.51377 0.27597 0.51413 0.25320 0.51434 0.27112 0.51486 0.28896 0.50239 0.22234 0.51258 0.27467 0.50118 0.24160 0.51061 0.26965 0.47079 0.14931 -1.8701 4.5895 0.2526 4.9623 -65.2874 -79.7009 -72.9412 6.3701 4.8200 -3.4070 7.3558 -7.0577 -0.2981 6.3701 4.8200 -3.4070 50.4971 41.6792 17.3156 4.0049 9.0385 25.5869 11.8619 9.2848 29.9529 3.6004 -936.7767 -1134.5762 -454.3922 64.4683 63.6350 58.6571 -162.5028 9.9767 -113.4216 -320.9250 -217.7354 -251.7833 -15.1349 31.0736 25.2944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:9,8,10,6,11,7,12,5,4,1,2,3/CRV:7.3,8.2,11.1,12.1/rA:24OO1O1NN2CCCCCCC3HHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s6;s8;s9;s4s10;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321917 0.000000 5.721232 4.598201 0.000000 3.702878 2.858133 2.251425 0.000000 4.556830 3.793302 1.285094 1.394808 0.000000 2.887988 3.655969 4.556148 2.544585 3.484816 0.000000 2.405968 2.497725 3.544464 1.468342 2.380697 1.557113 0.000000 3.485124 3.939195 5.344402 3.263563 4.486184 1.544070 2.635280 0.000000 4.558997 4.222723 4.890781 3.130631 4.376096 2.612159 3.215223 1.547407 0.000000 4.434207 3.318561 4.184228 2.559268 3.844796 3.235790 3.064949 2.598028 1.549302 0.000000 4.553401 3.199513 2.667847 1.484064 2.494092 3.347676 2.647606 3.404180 2.615231 1.538492 0.000000 1.401358 1.247374 4.499144 2.482339 3.444873 2.584585 1.533366 3.160910 3.811025 3.343328 3.243864 0.000000 3.892418 4.525508 4.298335 2.703522 3.331172 1.107229 2.152990 2.185466 2.885171 3.657295 3.534604 3.501578 0.000000 2.577367 4.035588 5.410005 3.441665 4.234453 1.105101 2.157844 2.172508 3.543748 4.215938 4.378017 2.829535 1.783242 0.000000 2.661519 3.105969 3.558860 2.040166 2.275604 2.158221 1.109934 3.541760 4.229478 4.124289 3.468081 2.122442 2.456698 2.391597 0.000000 4.225554 4.996417 6.194468 4.227067 5.342866 2.154712 3.551228 1.107778 2.176193 3.532857 4.383515 4.144480 2.489793 2.454416 4.306884 0.000000 2.989472 3.522671 5.927683 3.720656 5.026390 2.181359 2.920835 1.109474 2.178087 2.814803 3.806298 2.869173 3.098315 2.488353 3.861479 1.771752 0.000000 5.273633 4.952850 5.899042 4.201061 5.459408 3.532205 4.246218 2.163895 1.107245 2.171301 3.504622 4.646117 3.831084 4.325269 5.279935 2.426997 2.513083 0.000000 5.261846 4.957158 4.578377 3.199435 4.201992 2.848409 3.523190 2.188649 1.109606 2.188944 2.742282 4.465759 2.677145 3.844647 4.383387 2.541160 3.098657 1.774979 0.000000 3.827266 2.589651 4.749092 2.912441 4.259437 3.394309 3.067959 2.728461 2.188901 1.105707 2.184075 2.816714 4.096162 4.190475 4.150059 3.733777 2.497336 2.631078 3.093807 0.000000 5.466730 4.136176 4.670201 3.450092 4.599115 4.296497 4.144399 3.506556 2.178678 1.107465 2.119568 4.359121 4.622357 5.286317 5.178363 4.303557 3.688824 2.360555 2.638885 1.766787 0.000000 4.890499 3.067276 2.744342 2.104130 2.819373 4.255556 3.274774 4.328494 3.556363 2.182307 1.107251 3.501065 4.539625 5.208351 3.995061 5.361258 4.536755 4.322048 3.790644 2.479995 2.457419 0.000000 5.516598 4.288480 2.419423 2.084069 2.644333 3.869667 3.386835 3.934014 2.925442 2.189901 1.108018 4.248889 3.745671 4.953410 4.065786 4.756798 4.546064 3.752906 2.633443 3.100681 2.429749 1.770555 0.000000 0.995691 2.400558 6.399838 4.439255 5.298015 3.829301 3.278913 4.220191 5.214786 4.941495 5.145329 1.968854 4.862854 3.519270 3.544845 4.958247 3.528020 5.823237 6.020785 4.157682 5.890935 5.321009 6.177716 0.000000 1.0932239 0.8348915 0.6499417 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23724 LenC2= 4474 LenP2D= 15859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -607.982557638758 -608.061796610416 -0.079238971658 -608.093198262182 -0.031401651766 -607.651302730922 0.441895531261 -608.254183978852 -0.602881247931 -608.278459412959 -0.024275434107 -608.284935060899 -0.006475647940 -608.286367304976 -0.001432244077 -608.286438918684 -0.000071613708 -608.286440480688 -0.000001562004 -608.286535875337 -0.000095394649 -608.286536310839 -0.000000435502 -608.286536203611 0.000000107228 -608.286536332677 -0.000000129067 -608.286536355112 -0.000000022435 -608.286536356127 -0.000000001015 -608.286536356165 -0.000000000038 -608.286536356190 -0.000000000025 -608.286536356185 0.000000000005 -608.286536356 19 6.061663261592e+02 -2.963086737291e+03 9.785009545725e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.35749997e-01 1.80566138e+00 9.93661429e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.019868912 0.016117513 -0.013235518 -0.024482406 -0.028552256 0.060553426 -0.039928733 -0.109370709 -0.002818766 -0.036144502 0.030790658 0.009675567 0.070601539 0.083989461 -0.007742159 -0.000643129 0.008920033 -0.008044542 0.013335519 -0.012204001 -0.012252709 -0.005014893 0.010786618 0.002709437 -0.007301991 0.005049686 0.009056886 -0.002238690 -0.002363667 0.011090494 0.000418113 -0.015220531 -0.003938062 0.023140629 0.020069255 -0.050505468 0.001756336 -0.000324032 0.000796282 0.000259920 -0.004179860 0.002049317 -0.012400166 -0.004955122 0.015061428 0.000439089 -0.001270031 -0.001107487 -0.000522305 -0.000517413 -0.001279269 0.001038568 0.000384865 -0.000301227 0.000035346 -0.000823913 -0.001964016 -0.004204879 -0.001180969 -0.004814627 -0.000898602 -0.000111004 -0.003380441 0.006306965 0.007484257 -0.003852346 0.000235424 -0.000768185 0.002838554 -0.003656064 -0.001750654 0.001405245 0.109370709 0.023380147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -608.309196220877 -608.309296471416 -0.000100250540 -608.309293829983 0.000002641434 -608.309297989196 -0.000004159213 -608.309298893414 -0.000000904218 -608.309298988536 -0.000000095122 -608.309299014442 -0.000000025906 -608.309299018107 -0.000000003666 -608.309299018377 -0.000000000269 -608.309299018396 -0.000000000019 -608.309299018387 0.000000000009 -608.309299018 11 6.055609243427e+02 -2.943103357194e+03 9.689134262700e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 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 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 -18.830817 -18.788324 -18.772283 -14.104889 -14.067239 -10.057883 -9.977652 -9.941395 -9.919005 -9.909721 -9.909189 -9.906481 -1.039109 -1.034868 -0.958621 -0.882558 -0.750970 -0.736353 -0.683263 -0.640570 -0.598532 -0.592614 -0.530166 -0.507238 -0.476220 -0.451455 -0.444997 -0.433230 -0.422366 -0.420324 -0.406928 -0.389244 -0.380638 -0.372762 -0.359888 -0.349839 -0.336319 -0.319500 -0.317182 -0.301776 -0.297379 -0.293582 -0.292254 -0.253614 -0.227809 -0.182780 -0.087686 -0.072795 0.018785 0.071902 0.083169 0.093349 0.095476 0.101116 0.108909 0.115421 0.118434 0.125823 0.142583 0.147515 0.151183 0.155738 0.179048 0.184029 0.188136 0.191625 0.202879 0.208541 0.231403 0.234789 0.250858 0.269909 0.283507 0.285265 0.298015 0.305196 0.324784 0.329759 0.343318 0.349131 0.362913 0.379139 0.391727 0.409308 0.418653 0.432065 0.438836 0.447300 0.464097 0.469272 0.486269 0.503457 0.551042 0.554106 0.576259 0.587386 0.627835 0.650450 0.660637 0.683057 0.721468 0.742487 0.768998 0.780492 0.812775 0.824452 0.839373 0.871885 0.875706 0.901021 0.942753 0.958514 0.966704 1.005242 1.015156 1.060845 1.090800 1.102183 1.120146 1.123636 1.141317 1.162301 1.170946 1.217842 1.241358 1.326768 1.397995 1.417972 1.475603 1.586291 1.653222 1.709483 22.367834 22.490229 22.539369 22.583860 22.627818 22.660489 22.663226 31.320966 31.465209 41.439363 41.495009 41.527552 29.115953 29.116733 29.117240 22.049360 22.045141 15.957009 15.957147 15.958191 15.957469 15.957462 15.958165 15.958341 2.470606 2.479087 2.850860 2.148293 1.526223 1.454941 1.767880 1.543537 1.901536 1.678693 1.317085 1.567624 1.556155 1.725609 1.620667 1.839496 1.743081 1.387532 1.267772 1.344654 1.358201 1.720076 1.530762 1.773512 1.536989 1.270833 1.984298 1.620425 1.254905 2.017163 1.394948 2.413333 2.054481 2.510994 2.499069 2.294905 1.618368 1.532318 1.315185 1.553781 1.596883 1.622222 1.604404 1.375235 1.222797 1.393066 1.892510 1.437259 1.714122 1.313389 1.641288 1.816461 1.456186 2.068479 1.560457 1.675332 1.561832 1.529220 1.636506 1.375177 1.286169 1.659500 1.717803 1.491597 1.609814 1.610217 2.197851 1.870919 2.057359 2.026344 2.367052 2.483699 1.988848 1.907389 2.055744 2.631471 2.248490 2.225071 2.730839 2.329383 2.132747 1.893619 1.877869 2.644764 2.228983 2.202293 2.289763 2.604334 2.422064 2.236722 2.846244 2.652077 2.438355 2.764817 2.614638 2.856431 2.923615 2.751828 2.761729 2.944549 2.894432 3.097873 2.955641 2.879906 2.703346 2.679835 2.652757 2.741243 2.797224 3.084710 2.745626 3.140302 2.977826 3.022383 3.030116 3.228095 3.607737 4.805111 4.772091 5.233328 57.408917 57.414677 57.407858 57.401663 57.386944 57.376507 57.384118 80.086357 80.063000 105.853906 105.847545 105.840955 6.055609243427D+02 PT2412.900S 2018-02-28T21:03:35.000+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 O O O N N C C C C C C C H H H H H H H H H H H H -0.414128 -0.194351 -0.237623 -0.091859 0.027282 -0.422730 -0.133523 -0.426082 -0.406601 -0.406146 -0.409640 0.167301 0.224560 0.234070 0.290953 0.210250 0.232677 0.214540 0.196176 0.275269 0.212751 0.257223 0.219739 0.379893 0.00000 -10.05788 -9.97765 -9.94139 -9.91901 -9.90972 -9.90919 -9.90648 -1.03911 -1.03487 -0.95862 -0.88256 -0.75097 -0.73635 -0.68326 -0.64057 -0.59853 -0.59261 -0.53017 -0.50724 -0.47622 -0.45146 -0.44500 -0.43323 -0.42237 -0.42032 -0.40693 -0.38924 -0.38064 -0.37276 -0.35989 -0.34984 -0.33632 -0.31950 -0.31718 -0.30178 -0.29738 -0.29358 -0.29225 -0.25361 -0.22781 -0.18278 -0.08769 -0.07280 0.01878 0.07190 0.08317 0.09335 0.09548 0.10112 0.10891 0.11542 0.11843 0.12582 0.14258 0.14751 0.15118 0.15574 0.17905 0.18403 0.18814 0.19163 0.20288 0.20854 0.23140 0.23479 0.25086 0.26991 0.28351 0.28527 0.29801 0.30520 0.32478 0.32976 0.34332 0.34913 0.36291 0.37914 0.39173 0.40931 0.41865 0.43206 0.43884 0.44730 0.46410 0.46927 0.48627 0.50346 0.55104 0.55411 0.57626 0.58739 0.62784 0.65045 0.66064 0.68306 0.72147 0.74249 0.76900 0.78049 0.81277 0.82445 0.83937 0.87188 0.87571 0.90102 0.94275 0.95851 0.96670 1.00524 1.01516 1.06084 1.09080 1.10218 1.12015 1.12364 1.14132 1.16230 1.17095 1.21784 1.24136 1.32677 1.39799 1.41797 1.47560 1.58629 1.65322 1.70948 22.36783 22.49023 22.53937 22.58386 22.62782 22.66049 22.66323 31.32097 31.46521 41.43936 41.49501 41.52755 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 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 -18.83082 -18.78832 -18.77228 -14.10489 -14.06724 -10.05788 -9.97765 -9.94139 -9.91901 -9.90972 -9.90919 -9.90648 -1.03911 -1.03487 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13237 0.85937 0.95371 0.89203 1.15835 1.13514 1.15149 0.39431 0.36755 0.36851 1.13255 0.85913 0.97820 0.85564 1.12391 1.13337 1.11624 0.39795 0.32597 0.29386 1.13271 0.85893 0.98758 0.93030 1.12543 0.94829 1.22794 0.37872 0.24194 0.43738 1.15942 0.83079 0.84405 0.70471 1.03046 0.97441 1.00222 0.23226 0.13294 0.17985 1.16050 0.82960 0.96170 0.84163 0.94959 0.86184 0.87353 0.22304 0.05262 0.20275 1.17430 0.81421 0.72541 0.64145 0.88677 0.86980 0.90179 0.10490 0.09358 0.16770 1.17431 0.81405 0.73322 0.60921 0.88963 0.81676 0.90921 0.09920 0.01668 0.09077 1.17430 0.81425 0.72334 0.63181 0.87188 0.89157 0.89309 0.09584 0.14786 0.15472 1.17430 0.81427 0.72278 0.63558 0.88414 0.86014 0.91111 0.14418 0.06375 0.15589 1.17427 0.81422 0.72153 0.64684 0.91107 0.87103 0.88629 0.17063 0.07010 0.15370 1.17431 0.81426 0.73560 0.61427 0.83941 0.91532 0.88453 0.12559 0.14308 0.13626 1.17470 0.81390 0.81148 0.25206 0.76323 0.77336 0.88022 0.16680 0.08311 0.12878 0.51120 0.26848 0.51063 0.25954 0.50198 0.21158 0.51380 0.27672 0.51338 0.27887 0.51447 0.28187 0.51229 0.29193 0.51307 0.25137 0.51214 0.27520 0.50839 0.22698 0.50747 0.24893 0.47108 0.14416 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C H H H H H H H H H H H H -0.412831 -0.216822 -0.269216 -0.091120 0.043190 -0.379904 -0.153031 -0.398672 -0.366140 -0.419668 -0.382611 0.152349 0.220314 0.229833 0.286441 0.209473 0.207753 0.203668 0.195782 0.235565 0.212661 0.264626 0.243602 0.384760 0.00000 -4.63574593e-01 1.85871396e+00 9.13140831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1783 4.7244 2.3210 5.3940 -64.3810 -79.3944 -77.1080 3.7360 1.6167 -5.8605 9.2468 -5.7666 -3.4802 3.7360 1.6167 -5.8605 57.9479 25.9454 61.9013 15.3094 6.1638 25.5491 17.5694 30.2198 45.0422 10.6851 -860.2331 -1081.1117 -653.0371 17.7002 6.9333 -21.4448 -211.6959 -7.3973 -172.0178 -301.5380 -232.0870 -313.3547 -18.6199 5.0415 20.3041 0 -608.309299 3.201E-9 7.213E-5 6.8747889,-4.2873096,-2.5874793,2.7776356,1.2019475,-4.3571223 C01 [X(C7H12N2O3)] -0.4635746 1.858714 0.9131408 @ -0.000130305 -0.000225041 -0.000000143 0.000028390 -0.000021519 0.000065541 -0.000057364 -0.000066413 0.000045586 0.000125615 -0.000105013 -0.000207670 -0.000022510 0.000206602 0.000147402 -0.000010345 -0.000088120 0.000058770 -0.000136585 0.000083347 0.000075217 0.000008514 0.000033878 -0.000042805 0.000000297 -0.000043744 -0.000003545 0.000042839 -0.000000081 -0.000064287 -0.000005082 0.000038601 0.000060288 0.000119250 0.000243964 -0.000062798 -0.000003665 0.000025222 -0.000016157 0.000021501 0.000014228 -0.000016863 0.000011033 -0.000010155 -0.000068797 0.000022662 -0.000011362 0.000008112 0.000018754 -0.000001088 0.000011096 -0.000041081 -0.000012223 0.000005809 0.000005836 0.000022898 0.000024173 0.000012958 -0.000023632 -0.000006307 0.000018084 -0.000016406 0.000007167 -0.000000869 -0.000025728 -0.000038678 -0.000040108 -0.000052528 0.000008704 0.000012179 0.000034314 0.000010186 160.0865 AuxInfo=1/0/N:9,8,10,6,11,7,12,5,4,1,2,3/CRV:7.3,8.2,11.1,12.1/rA:24OO1O1NN2CCCCCCC3HHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s6;s8;s9;s4s10;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000269026 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:9,8,10,6,11,7,12,5,4,1,2,3/CRV:7.3,8.2,11.1,12.1/rA:24OO1O1NN2CCCCCCC3HHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s6;s8;s9;s4s10;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21533.inp" -scrdir="/scratch/" chk=000269026-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 000269026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000349 0.000115 0.048642 0.018361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.337446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.3197326169 144 336 144 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:9,8,10,6,11,7,12,5,4,1,2,3/CRV:7.3,8.2,11.1,12.1/rA:24OO1O1NN2CCCCCCC3HHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s6;s8;s9;s4s10;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321917 0.000000 5.721232 4.598200 0.000000 3.702878 2.858133 2.251424 0.000000 4.556830 3.793302 1.285094 1.394807 0.000000 2.887988 3.655969 4.556148 2.544586 3.484816 0.000000 2.405968 2.497725 3.544463 1.468341 2.380697 1.557114 0.000000 3.485123 3.939195 5.344401 3.263563 4.486184 1.544070 2.635280 0.000000 4.558997 4.222724 4.890780 3.130632 4.376096 2.612159 3.215223 1.547407 0.000000 4.434207 3.318562 4.184228 2.559269 3.844796 3.235790 3.064948 2.598028 1.549302 0.000000 4.553400 3.199513 2.667846 1.484065 2.494093 3.347676 2.647605 3.404179 2.615230 1.538492 0.000000 1.401357 1.247375 4.499144 2.482339 3.444873 2.584584 1.533366 3.160910 3.811025 3.343329 3.243864 0.000000 3.892418 4.525508 4.298334 2.703522 3.331172 1.107229 2.152990 2.185466 2.885172 3.657296 3.534605 3.501577 0.000000 2.577367 4.035589 5.410005 3.441665 4.234453 1.105102 2.157845 2.172509 3.543749 4.215939 4.378017 2.829535 1.783242 0.000000 2.661518 3.105969 3.558860 2.040165 2.275604 2.158221 1.109934 3.541759 4.229478 4.124289 3.468081 2.122442 2.456697 2.391597 0.000000 4.225554 4.996417 6.194467 4.227067 5.342866 2.154711 3.551229 1.107779 2.176194 3.532857 4.383515 4.144479 2.489793 2.454416 4.306883 0.000000 2.989472 3.522670 5.927682 3.720656 5.026390 2.181359 2.920835 1.109475 2.178087 2.814803 3.806298 2.869172 3.098315 2.488353 3.861478 1.771752 0.000000 5.273633 4.952850 5.899042 4.201061 5.459408 3.532205 4.246218 2.163895 1.107244 2.171301 3.504622 4.646117 3.831084 4.325269 5.279934 2.426997 2.513083 0.000000 5.261846 4.957158 4.578377 3.199435 4.201992 2.848409 3.523189 2.188648 1.109605 2.188944 2.742282 4.465759 2.677145 3.844648 4.383386 2.541160 3.098656 1.774979 0.000000 3.827265 2.589651 4.749091 2.912442 4.259437 3.394309 3.067959 2.728461 2.188902 1.105708 2.184075 2.816714 4.096163 4.190475 4.150058 3.733777 2.497336 2.631079 3.093808 0.000000 5.466730 4.136176 4.670200 3.450092 4.599114 4.296497 4.144399 3.506556 2.178678 1.107465 2.119567 4.359121 4.622358 5.286318 5.178363 4.303557 3.688824 2.360555 2.638885 1.766788 0.000000 4.890499 3.067276 2.744341 2.104130 2.819373 4.255556 3.274773 4.328493 3.556363 2.182307 1.107251 3.501065 4.539625 5.208352 3.995060 5.361257 4.536754 4.322048 3.790645 2.479996 2.457419 0.000000 5.516598 4.288480 2.419423 2.084070 2.644334 3.869668 3.386835 3.934014 2.925441 2.189900 1.108018 4.248889 3.745671 4.953411 4.065787 4.756797 4.546064 3.752906 2.633442 3.100681 2.429748 1.770555 0.000000 0.995691 2.400558 6.399838 4.439255 5.298016 3.829302 3.278914 4.220192 5.214787 4.941496 5.145330 1.968854 4.862855 3.519271 3.544845 4.958247 3.528020 5.823237 6.020785 4.157683 5.890935 5.321009 6.177716 0.000000 C7H12N2O3 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 0 160.0865 AuxInfo=1/0/N:9,8,10,6,11,7,12,5,4,1,2,3/CRV:7.3,8.2,11.1,12.1/rA:24OO1O1NN2CCCCCCC3HHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s6;s8;s9;s4s10;s1s2s7;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0932238 0.8348916 0.6499417 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= 4656 NPrTT= 23724 LenC2= 4474 LenP2D= 15859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.45D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -607.986421637607 -608.042988103752 -0.056566466145 -608.032378505794 0.010609597959 -607.582451535569 0.449926970225 -607.582388914878 0.000062620691 -604.198902235400 3.383486679478 -607.777761777439 -3.578859542039 -608.071634696945 -0.293872919507 -608.286851937971 -0.215217241026 -608.305315652679 -0.018463714708 -608.307978461301 -0.002662808622 -608.309187592867 -0.001209131566 -608.309260420242 -0.000072827375 -608.309264951349 -0.000004531107 -608.309266242675 -0.000001291326 -608.309266283671 -0.000000040995 -608.309266286233 -0.000000002562 -608.309266286415 -0.000000000182 -608.309266286422 -0.000000000007 -608.309266286432 -0.000000000011 -608.309266286 20 6.055611016950e+02 -2.943103499020e+03 9.689133984215e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033338. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 2.19D+02 1.05D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 2.88D+02 5.90D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 1.02D+00 1.02D-01. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 4.66D-04 2.89D-03. 42 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 7.79D-08 3.16D-05. 3 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 6.94D-12 2.96D-07. 1 vectors produced by pass 6 Test12= 6.01D-15 1.33D-09 XBig12= 1.33D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 334 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.268 2.297 88.442 -2.212 3.278 87.462 231.151 9.933 134.651 -5.794 7.531 163.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT917.500S 2018-02-28T21:08:12.000+01:00 -18.83082 -18.78834 -18.77228 -14.10489 -14.06724 -10.05789 -9.97766 -9.94138 -9.91899 -9.90971 -9.90918 -9.90647 -1.03911 -1.03487 -0.95863 -0.88256 -0.75096 -0.73635 -0.68326 -0.64057 -0.59854 -0.59261 -0.53016 -0.50724 -0.47622 -0.45145 -0.44500 -0.43323 -0.42237 -0.42032 -0.40692 -0.38924 -0.38064 -0.37277 -0.35989 -0.34984 -0.33632 -0.31950 -0.31718 -0.30177 -0.29738 -0.29358 -0.29225 -0.25362 -0.22781 -0.18278 -0.08769 -0.07280 0.01878 0.07191 0.08317 0.09334 0.09547 0.10112 0.10891 0.11542 0.11843 0.12582 0.14259 0.14751 0.15119 0.15575 0.17905 0.18404 0.18814 0.19163 0.20288 0.20854 0.23139 0.23479 0.25087 0.26992 0.28350 0.28527 0.29802 0.30521 0.32479 0.32978 0.34332 0.34914 0.36292 0.37914 0.39173 0.40931 0.41867 0.43208 0.43886 0.44730 0.46411 0.46927 0.48627 0.50346 0.55105 0.55411 0.57626 0.58739 0.62783 0.65046 0.66064 0.68306 0.72147 0.74250 0.76899 0.78054 0.81280 0.82446 0.83937 0.87190 0.87570 0.90104 0.94276 0.95851 0.96671 1.00523 1.01517 1.06085 1.09081 1.10218 1.12015 1.12364 1.14133 1.16230 1.17095 1.21784 1.24135 1.32675 1.39799 1.41798 1.47558 1.58628 1.65320 1.70947 22.36783 22.49024 22.53938 22.58386 22.62782 22.66050 22.66323 31.32096 31.46520 41.43936 41.49501 41.52754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C H H H H H H H H H H H H -0.412857 -0.216799 -0.269212 -0.091060 0.043179 -0.379636 -0.153167 -0.398869 -0.365618 -0.420034 -0.382525 0.152390 0.220234 0.229784 0.286483 0.209469 0.207752 0.203602 0.195656 0.235634 0.212671 0.264595 0.243562 0.384766 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.028091 -0.216799 -0.269212 -0.091060 0.043179 0.070382 0.133316 0.018352 0.033640 0.028272 0.125632 0.152390 0.00000 1.90789711e+00 9.28263545e-01 -3.78085863e-02 1.15267535e+02 2.29707336e+00 8.84423872e+01 -2.21153957e+00 3.27844495e+00 8.74622864e+01 -23.3810 -11.6257 -0.0006 -0.0005 -0.0003 8.9518 34.6614 51.6905 89.5028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1484 51.6314 89.4660 132.3014 174.0868 227.4326 249.0690 300.9176 307.4284 352.3728 371.6234 384.9317 409.6075 477.3981 510.6028 558.1988 612.6813 655.6445 719.0577 738.5708 795.0476 810.1874 845.1167 880.1955 886.3788 951.5999 973.4030 1013.3279 1030.5926 1044.2158 1083.4864 1108.8352 1136.7485 1164.3255 1206.6756 1220.2110 1242.1088 1257.0616 1272.9823 1289.4636 1302.8311 1328.9161 1339.9465 1350.4163 1352.6321 1359.8570 1367.3333 1383.4616 1453.4293 1462.5885 1465.0783 1471.6873 1482.1007 1664.0937 2970.6231 2971.5515 2982.6854 2985.0860 2994.7303 3000.3143 3027.4919 3031.4213 3034.8291 3054.8036 3066.8638 3514.5619 3.9525 8.9246 4.0307 5.7139 2.5599 4.5802 2.9961 4.9005 3.2448 2.4213 5.0068 3.9883 5.6109 1.6934 2.5236 3.1583 2.0213 2.2463 4.1351 2.7421 2.6561 1.8634 2.5784 2.5635 1.9449 1.9796 1.9867 2.6730 2.8817 3.0097 2.0898 1.9887 1.9372 1.4429 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