Gaussian 09 GINC-KIMIK2032 CBGUSER 000288761 EM64L-G09RevD.01 14-Apr-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 140.09839999999997 0 1 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.2/rA:27ONN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19968.inp" -scrdir="/scratch/" chk=000288761.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 000288761 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 3 27 4 5 9 10 6 12 13 7 14 15 8 16 17 8 18 19 20 21 10 22 23 11 24 25 26 1.3969 1.0121 1.5017 1.5021 1.5012 1.3039 1.5371 1.1111 1.1127 1.5379 1.1115 1.1112 1.5335 1.105 1.1086 1.5335 1.1087 1.1048 1.1055 1.1063 1.5212 1.1146 1.1148 1.4915 1.0981 1.1038 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 5 1 2 2 2 6 6 12 2 2 2 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 2 2 2 10 10 22 3 3 9 10 10 10 24 24 25 1 2 2 2 3 4 4 4 4 4 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 11 11 11 27 5 9 9 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 9 11 11 24 25 26 25 26 26 102.2575 111.1034 110.5554 109.8175 113.834 109.8232 112.7181 107.7235 110.08 109.5813 106.8106 109.6731 107.8389 112.777 109.3934 109.8597 107.2064 111.1459 109.5869 109.3442 110.5815 109.6299 106.4335 111.1139 109.3121 109.6312 109.5724 110.5928 106.503 109.8559 110.195 110.1801 110.1803 110.2127 106.1595 109.1502 108.8193 113.3583 107.8665 110.8892 106.5711 115.49 126.9529 117.5502 111.3121 110.7121 111.9281 107.3006 107.4863 107.8989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 1 1 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 22 22 23 23 3 3 3 9 9 9 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 10 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 10 6 12 13 6 12 13 7 14 15 7 14 15 10 22 23 10 22 23 9 11 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 3 11 3 11 3 11 24 25 26 24 25 26 -179.8826 59.7466 -63.3861 179.0354 -178.0568 58.8106 -58.7679 -59.8384 -178.8838 62.9412 177.5376 58.4921 -59.6828 71.6403 -170.8781 -52.4929 -165.412 -47.9303 70.4548 -178.6449 0.3749 -57.2956 -179.8228 63.8715 67.3756 -55.1516 -171.4573 -175.4397 62.0331 -54.2727 57.5571 -63.4962 -179.8925 175.6407 54.5874 -61.8089 -66.9341 172.0126 55.6164 55.1309 176.7075 -66.4765 177.0814 -61.342 55.4741 -65.8685 55.7081 172.5242 -55.2912 -176.8766 66.2967 65.6091 -55.9763 -172.803 -177.284 61.1306 -55.6961 -121.1261 59.7574 120.7926 -58.3238 4.4487 -174.6678 -103.9133 136.8261 16.4008 75.0887 -44.1719 -164.5972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4616 LenP2D= 16009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.39D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00361 0.00468 0.00492 0.00539 0.00740 0.01204 0.01418 0.01488 0.02132 0.02847 0.03999 0.04006 0.04257 0.04450 0.04886 0.04906 0.04984 0.05478 0.05820 0.06065 0.06351 0.06602 0.07190 0.07337 0.07895 0.07962 0.08011 0.08424 0.08746 0.09028 0.09122 0.09435 0.11957 0.12336 0.13191 0.14687 0.15167 0.15693 0.15938 0.16064 0.17215 0.18010 0.21176 0.22100 0.23986 0.24436 0.26769 0.27486 0.28148 0.28286 0.28816 0.30098 0.31531 0.31727 0.32114 0.32193 0.32338 0.32435 0.32481 0.32697 0.32753 0.32942 0.32988 0.33072 0.33116 0.33166 0.33252 0.33310 0.33586 0.34073 0.36344 0.45071 0.47575 0.71977 RFO step: Lambda=-2.56379988D-07. 1 2 3 0.00192674 0.00000380 0.00000000 0.00000371 0.00000118 0.00000118 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 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 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 2.79314 1.87352 2.80848 2.80687 2.80334 2.48786 2.91331 2.12163 2.08848 2.91430 2.09141 2.12234 2.92154 2.09202 2.09253 2.92210 2.09246 2.09228 2.09082 2.09767 2.87816 2.09647 2.11071 2.85039 2.09347 2.08253 2.08437 1.77475 1.94863 1.96003 1.95735 1.92998 1.93529 1.93223 1.89317 1.90773 1.92683 1.86746 1.93527 1.89097 1.94045 1.92174 1.90154 1.87290 1.93303 1.90834 1.89797 1.93192 1.91268 1.87880 1.93315 1.89761 1.90900 1.91157 1.93185 1.87956 1.92169 1.93075 1.90707 1.92896 1.90717 1.86722 1.95810 1.87347 1.97241 1.88752 1.89344 1.87530 2.00248 2.20002 2.08038 1.92683 1.90378 1.93737 1.90453 1.86261 1.92833 -3.10591 1.03031 -1.09029 -3.13432 -3.03710 1.12549 -0.91854 -1.02984 -3.14067 1.08849 3.03611 0.92528 -1.12874 1.21889 -2.99310 -0.92863 -2.85319 -0.78200 1.28247 -3.09389 0.02085 -0.98458 -3.11804 1.11816 1.15034 -0.98312 -3.03010 -3.08323 1.06650 -0.98048 0.98402 -1.11720 3.11792 3.07657 0.97535 -1.07271 -1.15704 3.02493 0.97686 0.94172 3.07894 -1.15300 3.06135 -1.08461 0.96663 -1.15225 0.98497 3.03621 -0.94134 -3.07961 1.15332 1.15155 -0.98673 -3.03698 -3.06184 1.08307 -0.96718 -2.19941 0.96705 2.02089 -1.09583 -0.00802 -3.12474 -1.43228 2.75832 0.62958 1.68137 -0.41121 -2.53995 0.00016 0.00007 0.00002 -0.00002 0.00011 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 -0.00001 -0.00001 0.00001 -0.00006 -0.00002 -0.00001 -0.00005 0.00001 0.00001 -0.00003 -0.00006 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00000 0.00001 0.00003 0.00006 -0.00002 0.00001 -0.00007 0.00006 -0.00005 0.00007 -0.00002 0.00000 0.00006 -0.00006 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00008 0.00009 0.00000 0.00007 0.00043 0.00007 0.00000 0.00008 -0.00001 0.00001 -0.00002 0.00008 0.00003 -0.00004 -0.00002 0.00004 -0.00002 -0.00003 -0.00005 -0.00003 -0.00030 -0.00005 -0.00002 0.00014 -0.00009 0.00003 -0.00018 -0.00030 -0.00029 -0.00007 -0.00002 0.00016 -0.00004 -0.00001 0.00013 -0.00010 0.00007 -0.00005 0.00002 0.00014 -0.00002 -0.00007 -0.00003 -0.00004 -0.00011 0.00003 0.00004 -0.00011 0.00003 0.00012 -0.00001 0.00002 0.00004 -0.00002 -0.00013 0.00010 0.00000 -0.00003 -0.00004 -0.00006 -0.00003 0.00015 -0.00021 -0.00006 -0.00026 0.00023 0.00022 0.00012 -0.00003 0.00001 0.00003 -0.00035 -0.00005 -0.00005 -0.00058 0.00089 0.00011 0.00004 0.00049 0.00065 0.00064 0.00016 0.00032 0.00031 -0.00028 -0.00030 -0.00032 0.00006 0.00005 0.00003 0.00018 0.00030 0.00026 -0.00029 -0.00017 -0.00021 -0.00110 -0.00051 -0.00041 -0.00023 -0.00042 -0.00052 -0.00034 -0.00053 -0.00060 -0.00041 -0.00060 0.00003 0.00004 -0.00011 0.00017 0.00018 0.00003 0.00006 0.00007 -0.00008 0.00002 -0.00007 0.00008 -0.00009 -0.00018 -0.00003 0.00001 -0.00007 0.00007 0.00015 0.00022 0.00009 0.00016 0.00023 0.00010 0.00019 0.00026 0.00013 0.00178 0.00124 0.00183 0.00129 0.00146 0.00091 -0.00822 -0.00728 -0.00736 -0.00760 -0.00667 -0.00674 0.00044 0.00005 0.00005 -0.00015 0.00013 -0.00003 0.00007 -0.00005 0.00000 -0.00001 0.00005 -0.00007 0.00006 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00013 -0.00001 -0.00003 0.00002 -0.00011 -0.00003 0.00004 -0.00007 0.00002 0.00005 -0.00035 -0.00010 -0.00002 0.00013 0.00001 -0.00003 -0.00002 -0.00007 -0.00013 -0.00003 0.00002 0.00004 0.00008 0.00002 0.00003 0.00005 -0.00007 0.00006 -0.00003 -0.00005 0.00003 0.00003 -0.00009 0.00003 0.00003 -0.00004 0.00006 0.00007 -0.00007 -0.00005 0.00003 -0.00005 -0.00028 -0.00035 0.00017 0.00010 0.00039 -0.00003 0.00003 -0.00023 0.00020 -0.00015 0.00033 -0.00008 0.00022 0.00024 -0.00057 -0.00155 0.00015 0.00011 0.00011 -0.00027 -0.00031 -0.00031 -0.00030 -0.00025 -0.00027 -0.00010 -0.00005 -0.00007 0.00164 0.00138 0.00121 0.00142 0.00115 0.00099 -0.00070 -0.00037 0.00022 0.00009 0.00016 0.00036 0.00022 0.00029 0.00024 0.00011 0.00018 0.00016 0.00009 0.00017 0.00007 0.00000 0.00008 0.00017 0.00009 0.00017 -0.00030 -0.00026 -0.00033 -0.00017 -0.00014 -0.00020 -0.00021 -0.00017 -0.00024 0.00009 -0.00001 0.00006 0.00017 0.00007 0.00014 0.00016 0.00006 0.00013 -0.00055 -0.00085 -0.00002 -0.00032 -0.00024 -0.00054 0.00172 0.00133 0.00188 0.00206 0.00167 0.00222 0.00052 0.00015 0.00005 -0.00008 0.00056 0.00004 0.00007 0.00003 -0.00002 0.00000 0.00004 0.00001 0.00009 -0.00002 -0.00004 0.00006 -0.00003 -0.00002 -0.00001 -0.00006 -0.00043 -0.00006 -0.00004 0.00016 -0.00020 -0.00001 -0.00014 -0.00036 -0.00028 -0.00001 -0.00038 0.00006 -0.00006 0.00012 0.00013 -0.00013 0.00005 -0.00012 -0.00011 0.00011 0.00000 -0.00004 0.00005 -0.00002 -0.00008 0.00009 -0.00003 -0.00004 0.00001 0.00007 0.00002 0.00005 -0.00005 0.00001 -0.00009 0.00006 0.00007 0.00005 -0.00011 -0.00010 0.00000 0.00010 -0.00050 -0.00041 -0.00009 0.00032 0.00061 0.00009 0.00000 -0.00022 0.00023 -0.00049 0.00028 -0.00013 -0.00035 0.00114 -0.00046 -0.00151 0.00064 0.00076 0.00075 -0.00011 0.00001 0.00001 -0.00058 -0.00055 -0.00059 -0.00004 0.00000 -0.00005 0.00182 0.00168 0.00147 0.00113 0.00098 0.00077 -0.00180 -0.00088 -0.00019 -0.00014 -0.00026 -0.00017 -0.00012 -0.00023 -0.00035 -0.00030 -0.00042 0.00019 0.00013 0.00006 0.00024 0.00018 0.00010 0.00023 0.00017 0.00009 -0.00028 -0.00034 -0.00026 -0.00026 -0.00031 -0.00023 -0.00019 -0.00025 -0.00017 0.00025 0.00021 0.00015 0.00033 0.00030 0.00023 0.00036 0.00032 0.00026 0.00123 0.00038 0.00181 0.00097 0.00121 0.00037 -0.00650 -0.00595 -0.00548 -0.00554 -0.00499 -0.00452 2.79366 1.87367 2.80853 2.80678 2.80390 2.48790 2.91337 2.12166 2.08847 2.91430 2.09145 2.12235 2.92163 2.09200 2.09249 2.92216 2.09243 2.09226 2.09080 2.09761 2.87773 2.09641 2.11066 2.85055 2.09326 2.08252 2.08423 1.77439 1.94835 1.96001 1.95697 1.93004 1.93523 1.93235 1.89331 1.90760 1.92688 1.86734 1.93517 1.89109 1.94045 1.92171 1.90159 1.87288 1.93294 1.90843 1.89793 1.93187 1.91269 1.87887 1.93317 1.89766 1.90895 1.91158 1.93176 1.87963 1.92176 1.93079 1.90695 1.92885 1.90717 1.86732 1.95761 1.87306 1.97232 1.88785 1.89405 1.87538 2.00248 2.19980 2.08061 1.92634 1.90406 1.93724 1.90419 1.86375 1.92787 -3.10742 1.03094 -1.08953 -3.13357 -3.03720 1.12551 -0.91853 -1.03042 -3.14121 1.08790 3.03607 0.92528 -1.12879 1.22072 -2.99143 -0.92717 -2.85206 -0.78102 1.28324 -3.09569 0.01997 -0.98477 -3.11818 1.11791 1.15017 -0.98324 -3.03033 -3.08358 1.06620 -0.98090 0.98421 -1.11707 3.11798 3.07681 0.97553 -1.07261 -1.15681 3.02509 0.97695 0.94143 3.07860 -1.15326 3.06109 -1.08493 0.96640 -1.15244 0.98472 3.03604 -0.94109 -3.07940 1.15347 1.15188 -0.98643 -3.03674 -3.06148 1.08339 -0.96692 -2.19819 0.96743 2.02270 -1.09486 -0.00680 -3.12437 -1.43878 2.75238 0.62410 1.67583 -0.41620 -2.54448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000028 0.010000 0.001927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.289235e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 3 27 4 5 9 10 6 12 13 7 14 15 8 16 17 8 18 19 20 21 10 22 23 11 24 25 26 1.4781 0.9914 1.4862 1.4853 1.4835 1.3165 1.5417 1.1227 1.1052 1.5422 1.1067 1.1231 1.546 1.107 1.1073 1.5463 1.1073 1.1072 1.1064 1.11 1.5231 1.1094 1.1169 1.5084 1.1078 1.102 1.103 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 4 5 1 2 2 2 6 6 12 2 2 2 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 2 2 2 10 10 22 3 3 9 10 10 10 24 24 25 1 2 2 2 3 4 4 4 4 4 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 11 11 11 27 5 9 9 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 9 11 11 24 25 26 25 26 26 101.686 111.6482 112.3012 112.1478 110.5796 110.8838 110.7084 108.4709 109.3049 110.3992 106.9975 110.8829 108.3448 111.1797 110.1077 108.95 107.3091 110.7544 109.3401 108.7455 110.6906 109.5884 107.647 110.7613 108.725 109.3776 109.5248 110.687 107.691 110.1046 110.6237 109.2668 110.5212 109.2727 106.9841 112.1911 107.3419 113.0108 108.1471 108.4863 107.4466 114.7337 126.0518 119.1971 110.3994 109.0786 111.003 109.1218 106.7199 110.4853 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 27 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 1 1 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 22 22 23 23 3 3 3 9 9 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 10 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 10 6 12 13 6 12 13 7 14 15 7 14 15 10 22 23 10 22 23 9 11 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 3 11 3 11 3 11 24 25 26 24 25 -177.9557 59.0321 -62.469 -179.5835 -174.0128 64.4861 -52.6284 -59.0052 -179.9469 62.366 173.9565 53.0148 -64.6723 69.8374 -171.4923 -53.2068 -163.4757 -44.8054 73.4801 -177.2671 1.1944 -56.4123 -178.6506 64.0661 65.9095 -56.3288 -173.6121 -176.6558 61.1059 -56.1774 56.3803 -64.0108 178.6437 176.2747 55.8837 -61.4618 -66.2933 173.3157 55.9702 53.9564 176.4101 -66.0623 175.4025 -62.1437 55.3838 -66.0192 56.4346 173.9621 -53.9346 -176.4488 66.0805 65.979 -56.5352 -174.0059 -175.4304 62.0554 -55.4153 -126.017 55.4079 115.7886 -62.7865 -0.4593 -179.0344 -82.0636 158.0403 36.0722 96.3356 -23.5605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.2/rA:27ONN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.561954 0.000000 1.396923 3.428040 0.000000 4.601752 1.501680 3.558264 0.000000 5.955501 1.502138 4.729667 2.477059 0.000000 5.900666 2.486588 4.999116 1.537067 2.930159 0.000000 7.020445 2.485359 5.901031 2.928752 1.537907 2.510175 0.000000 7.082249 2.935221 6.019339 2.532773 2.532981 1.533531 1.533531 0.000000 3.659490 1.501208 2.391922 2.468141 2.457449 3.825179 3.817498 4.336940 0.000000 2.263549 2.462879 1.303914 3.026094 3.780203 4.372003 4.929829 5.272446 1.521157 0.000000 2.766352 3.029759 2.502577 3.758236 4.308148 4.764049 5.212167 5.693440 2.576264 1.491473 0.000000 4.884747 2.185924 3.725441 1.111078 2.799354 2.183976 3.386152 2.845322 2.752309 3.486284 4.520212 0.000000 3.768800 2.123821 2.953716 1.112743 3.424637 2.178808 3.920547 3.493087 2.675702 2.626044 3.295351 1.785445 0.000000 6.218125 2.124833 5.034442 3.424424 1.111535 3.920971 2.176215 3.490800 2.661243 3.960873 4.296262 3.804637 4.235087 0.000000 6.267200 2.187136 4.935417 2.796834 1.111185 3.380893 2.181966 2.838546 2.746504 4.208043 5.023811 2.662328 3.803138 1.789128 0.000000 6.252226 3.444058 5.446208 2.173095 3.931684 1.104992 3.478265 2.182687 4.632792 5.039784 5.509888 2.484071 2.521822 4.969775 4.203981 0.000000 5.922082 2.759234 5.198403 2.172627 3.353690 1.108560 2.797971 2.173209 4.129969 4.435555 4.470731 3.092969 2.469444 4.152368 4.068722 1.772850 0.000000 7.082289 2.753917 6.104532 3.347201 2.173083 2.794978 1.108740 2.172604 4.118588 5.006351 4.962271 4.068659 4.145967 2.468259 3.092056 3.810098 2.625782 0.000000 8.005340 3.443612 6.830251 3.931872 2.174270 3.478265 1.104815 2.182696 4.623506 5.862594 6.170902 4.212586 4.970573 2.518206 2.484990 4.333370 3.811684 1.773655 0.000000 7.988528 3.925669 7.002974 3.492954 3.493326 2.178161 2.177975 1.105512 5.376834 6.230724 6.501364 3.853930 4.331708 4.329249 3.847225 2.534524 2.485767 2.486421 2.533011 0.000000 7.396666 3.388701 6.240991 2.836237 2.835164 2.178541 2.178956 1.106270 4.586962 5.652219 6.311717 2.700992 3.854933 3.851423 2.691913 2.497465 3.090526 3.090668 2.499430 1.768259 0.000000 4.265301 2.139045 3.109050 3.423759 2.594072 4.619866 4.034334 4.887790 1.114609 2.143975 2.813957 3.726738 3.724413 2.313078 2.924668 5.532410 4.835264 4.247755 4.677094 5.890586 5.170443 0.000000 3.877377 2.196205 2.484967 2.715736 2.844510 4.168588 4.255133 4.598625 1.114758 2.183085 3.518519 2.529055 2.988137 3.188866 2.681640 4.821866 4.712945 4.789773 4.952959 5.694164 4.582085 1.787116 0.000000 3.350550 3.622407 3.130069 4.615921 4.664023 5.618832 5.656488 6.369720 2.980747 2.149573 1.098055 5.331020 4.296730 4.386782 5.380401 6.451096 5.318331 5.355761 6.507968 7.180456 6.987988 2.796055 3.922231 0.000000 3.678663 2.626553 3.290461 3.384077 3.829109 4.090039 4.467063 4.966283 2.751715 2.146507 1.103841 4.326548 3.065349 3.858950 4.710999 4.910425 3.629261 4.063650 5.447877 5.669067 5.719633 3.009886 3.808396 1.773443 0.000000 2.397786 3.919452 2.702482 4.355318 5.290069 5.290840 6.091030 6.402180 3.508230 2.159111 1.100576 5.116502 3.647914 5.360807 5.992764 5.888485 4.907515 5.793825 7.099199 7.149682 7.041023 3.860909 4.331216 1.772920 1.782268 0.000000 1.012089 5.236971 1.891041 5.105204 6.589882 6.438855 7.684119 7.633384 4.282856 3.055152 3.758336 5.199941 4.264207 6.920987 6.764796 6.667208 6.573836 7.846192 8.650745 8.559752 7.832138 4.938595 4.259065 4.317435 4.647761 3.395627 0.000000 2.3984264 0.5364453 0.4995001 -9.91169 -9.90750 -9.88520 -9.88500 -9.88391 -9.87997 -0.99837 -0.83480 -0.78729 -0.71525 -0.67325 -0.65329 -0.62080 -0.55477 -0.55266 -0.49587 -0.48532 -0.43815 -0.43202 -0.41040 -0.40548 -0.39195 -0.37999 -0.37152 -0.36501 -0.34770 -0.34152 -0.33492 -0.33023 -0.31695 -0.30915 -0.29805 -0.27643 -0.26624 -0.26422 -0.21117 -0.20443 -0.16584 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0.01587 -0.05840 0.00155 0.03882 -0.12254 -0.19494 0.11061 -0.10889 0.05329 0.04575 0.08396 0.10418 0.04847 0.28466 0.33232 0.39649 -0.05076 -0.67113 0.03202 0.06398 1.47123 -0.98333 -0.35463 -0.57839 -0.11677 0.09479 0.04831 -0.05192 0.05630 -0.11000 -0.07896 -0.00697 0.01478 -0.11759 0.00251 -0.01413 -0.06586 0.03531 -0.18732 -0.11762 0.15854 0.04371 -0.05481 0.11134 0.27329 -0.03757 0.04925 0.11587 -0.01738 -0.01136 -0.00210 0.00541 -0.01252 -0.00488 -0.00352 0.00232 0.01422 0.00367 -0.03639 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13246 0.85929 0.95927 0.93563 1.03018 1.23075 1.13844 0.29964 0.45193 0.38586 1.15954 0.83071 0.83961 0.78813 0.88428 0.89218 1.19173 0.08074 0.04011 0.39048 1.16011 0.82988 0.92364 0.77286 0.80867 0.87294 1.12423 0.06176 0.22306 0.28476 1.17434 0.81419 0.73109 0.63016 0.91910 0.80217 0.90475 0.12736 0.06702 0.19046 1.17435 0.81420 0.73222 0.62536 0.82706 0.87736 0.91801 0.04654 0.14643 0.20067 1.17428 0.81423 0.72402 0.61972 0.85805 0.89695 0.91096 0.05282 0.16245 0.18730 1.17428 0.81422 0.72382 0.62084 0.88353 0.87505 0.90656 0.11435 0.10144 0.18197 1.17428 0.81428 0.72457 0.60545 0.88839 0.86598 0.90983 0.15250 0.07395 0.19166 1.17434 0.81413 0.73273 0.66299 0.81231 0.90265 0.91990 0.04118 0.15277 0.19827 1.17444 0.81399 0.77304 0.34479 0.85544 0.79450 0.89609 0.01683 0.14844 0.03168 1.17414 0.81433 0.72412 0.70228 0.95478 0.93235 0.86918 0.22853 0.23124 0.16035 0.51400 0.30095 0.51412 0.25710 0.51563 0.27501 0.51460 0.30635 0.51493 0.29020 0.51185 0.28420 0.51170 0.28422 0.51523 0.29145 0.51633 0.27030 0.51453 0.29226 0.51026 0.28835 0.50926 0.26977 0.50816 0.25937 0.50271 0.23221 0.50661 0.23619 0.47477 0.15213 -0.7436 -0.1478 -0.4909 0.9032 -64.7075 -64.6718 -68.1441 2.0487 -1.5918 -1.5498 1.1336 1.1694 -2.3030 2.0487 -1.5918 -1.5498 33.5593 -6.2119 -2.0238 10.6865 14.1814 -18.9172 6.7289 0.0836 -2.8990 -9.4986 -2133.9598 -458.5541 -296.9960 104.3674 -130.7692 16.3365 5.4574 -13.1343 15.4194 -427.3842 -413.4577 -126.7445 -34.2864 -14.4809 8.8321 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 0 140.09839999999997 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.2/rA:27ONN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.674509 0.000000 1.478067 3.491004 0.000000 4.788516 1.486183 3.690761 0.000000 6.047207 1.485330 4.773132 2.458383 0.000000 6.077455 2.493778 5.130363 1.541655 2.934224 0.000000 7.141753 2.493505 5.980910 2.933919 1.542180 2.534701 0.000000 7.255028 2.942399 6.144448 2.540876 2.541656 1.546015 1.546309 0.000000 3.710753 1.483466 2.393914 2.466307 2.463383 3.826732 3.825185 4.356809 0.000000 2.299108 2.495419 1.316517 3.069397 3.802490 4.402679 4.958069 5.314532 1.523058 0.000000 2.728848 3.084562 2.519068 3.758473 4.356151 4.731316 5.233704 5.691004 2.614612 1.508361 0.000000 5.134738 2.156220 3.901044 1.122718 2.752990 2.186690 3.360845 2.831451 2.780019 3.569909 4.564292 0.000000 3.964649 2.114455 3.085424 1.105178 3.403501 2.187664 3.933313 3.503898 2.644338 2.655435 3.283179 1.790911 0.000000 6.254016 2.113248 5.024660 3.404026 1.106729 3.931913 2.185566 3.503500 2.642118 3.961385 4.367197 3.750163 4.215166 0.000000 6.382418 2.161699 4.988419 2.759237 1.123094 3.363743 2.182791 2.830387 2.785272 4.251975 5.096100 2.577008 3.754252 1.796055 0.000000 6.455123 3.444338 5.592862 2.175472 3.930733 1.107049 3.503358 2.196621 4.632490 5.071671 5.466632 2.486453 2.525598 4.974595 4.172622 0.000000 6.052555 2.765108 5.297661 2.167963 3.351714 1.107318 2.821705 2.182705 4.100629 4.431752 4.395073 3.094749 2.484794 4.164785 4.052933 1.787443 0.000000 7.167512 2.764236 6.161600 3.350566 2.168128 2.820472 1.107282 2.182116 4.098715 5.008493 4.955738 4.049667 4.167451 2.479335 3.091769 3.842987 2.656103 0.000000 8.115907 3.444359 6.894715 3.930641 2.176519 3.503410 1.107185 2.196938 4.630736 5.887811 6.204555 4.169665 4.975461 2.525468 2.479858 4.358697 3.844182 1.788025 0.000000 8.161429 3.938970 7.131932 3.505816 3.505777 2.195292 2.194246 1.106413 5.393073 6.268350 6.484506 3.846910 4.353319 4.350707 3.843884 2.560658 2.507620 2.505939 2.558838 0.000000 7.577380 3.372098 6.360751 2.827565 2.828531 2.180571 2.180906 1.110040 4.606006 5.692962 6.314392 2.660445 3.840025 3.842385 2.659360 2.498685 3.094366 3.094056 2.499258 1.781529 0.000000 4.280816 2.100609 3.080848 3.398193 2.565771 4.593130 3.997745 4.869223 1.109402 2.145462 2.891089 3.721339 3.688015 2.258364 2.948496 5.507360 4.779723 4.181220 4.641097 5.867000 5.153814 0.000000 3.901629 2.177988 2.431895 2.724850 2.880254 4.197160 4.303104 4.662156 1.116937 2.155472 3.531704 2.571472 2.934626 3.184040 2.751762 4.843396 4.707874 4.806721 5.001199 5.755911 4.648111 1.794811 0.000000 3.015133 3.873451 3.005163 4.750007 4.967890 5.742427 5.930086 6.577380 3.179120 2.160391 1.107815 5.498985 4.349679 4.746080 5.702873 6.531654 5.390377 5.598939 6.814205 7.372748 7.198867 3.101955 4.062833 0.000000 3.766096 2.630042 3.355779 3.431004 3.760927 4.129047 4.415904 4.961945 2.670956 2.139224 1.102027 4.386061 3.181552 3.762680 4.665480 4.977851 3.657148 3.992469 5.384840 5.667206 5.709822 2.868812 3.737964 1.800432 0.000000 2.456534 3.821599 2.756041 4.144355 5.198813 5.006527 5.935432 6.171926 3.477094 2.164341 1.102999 4.971719 3.416966 5.342131 5.924481 5.574854 4.575447 5.619797 6.968537 6.891914 6.820703 3.926463 4.273530 1.773961 1.811591 0.000000 0.991426 5.346481 1.939389 5.312852 6.687758 6.645527 7.821895 7.837914 4.330476 3.072458 3.702722 5.486095 4.470521 6.949745 6.889953 6.911491 6.727270 7.942742 8.777324 8.768137 8.051672 4.944693 4.287244 3.971288 4.719865 3.411287 0.000000 2.4544119 0.5173623 0.4879183 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4610 LenP2D= 15957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.37D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.219832575007 -498.303710638040 -0.083878063033 -498.425228162756 -0.121517524716 -498.428180212736 -0.002952049981 -498.445643449187 -0.017463236451 -498.446879206302 -0.001235757115 -498.446966722126 -0.000087515824 -498.446975042857 -0.000008320731 -498.447060295849 -0.000085252992 -498.447060264619 0.000000031230 -498.447060562698 -0.000000298080 -498.447060575875 -0.000000013176 -498.447060591097 -0.000000015222 -498.447060591960 -0.000000000864 -498.447060591975 -0.000000000015 -498.447060591978 -0.000000000003 -498.447060592 16 4.961244382942e+02 -2.456917274436e+03 8.147484639810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92572018e-01 -5.81596485e-02 -1.93121455e-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 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040527260 0.023557644 0.001384424 -0.002428125 -0.006992070 -0.016382059 -0.024916913 -0.011796227 -0.027110800 0.005784568 0.000643728 0.013354623 0.003292126 0.000629848 0.013407315 0.001480054 0.006007252 0.001009170 -0.003519477 -0.005543568 0.001697988 -0.005692992 0.002779186 0.001646211 0.000389654 0.000639652 0.007275543 -0.008916003 -0.008621070 -0.002368134 0.002035757 0.008424017 0.012791548 -0.000934063 -0.002923603 -0.005034444 -0.002929341 -0.002815136 -0.001919177 0.000665941 0.002385247 -0.001496024 0.000435434 0.001684109 -0.005612033 0.000287805 0.001446150 -0.001674061 0.000703339 -0.001703228 -0.000622940 0.001751590 0.000405669 -0.001041259 -0.001293438 -0.001460692 -0.001365090 -0.000977294 0.000404872 0.000647678 0.001031321 -0.000692077 -0.002490198 -0.003120100 0.003404940 0.001095535 0.000839371 0.003247688 0.000285841 0.001620554 -0.006033949 0.000706933 -0.002028244 -0.001743096 -0.003270124 0.002509243 0.000275566 -0.000898945 -0.006598025 -0.005610853 0.015982481 0.040527260 0.008281509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.452837572827 -498.452996916857 -0.000159344029 -498.452994968358 0.000001948499 -498.452997235846 -0.000002267489 -498.453095680594 -0.000098444747 -498.453095844520 -0.000000163926 -498.453095779121 0.000000065399 -498.453095868999 -0.000000089878 -498.453095871318 -0.000000002319 -498.453095871566 -0.000000000248 -498.453095871566 0.000000000000 -498.453095871567 0.000000000000 -498.453095872 12 4.959435735413e+02 -2.448471294557e+03 8.105985936089e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.788187 -14.038340 -13.987028 -9.937723 -9.924338 -9.915280 -9.910568 -9.888669 -9.888538 -9.886945 -9.884913 -0.965098 -0.842121 -0.791125 -0.715652 -0.675307 -0.652987 -0.625301 -0.558009 -0.553714 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1.457338 1.548480 1.621214 22.451156 22.517711 22.590287 22.600474 22.638253 22.648835 22.673728 22.678543 31.486413 31.548112 41.448547 29.118709 22.047989 22.049180 15.954822 15.957159 15.958484 15.958224 15.958929 15.957411 15.957750 15.955597 2.480394 1.708004 2.106857 1.441617 1.435721 1.615541 1.472453 1.410099 1.519235 1.455573 1.498408 1.116892 1.378305 1.182933 1.526696 1.144536 1.073310 1.129666 1.292157 1.311090 1.501338 1.252516 1.206239 1.517579 1.507278 1.125627 1.112838 1.386238 1.367409 2.110234 2.049536 1.661215 1.911046 2.592072 1.776029 1.246671 1.133757 1.103847 1.142123 1.082462 1.220797 1.108040 1.335776 1.081618 1.125220 1.194229 1.379052 1.283469 1.265132 1.264169 1.282665 1.391463 1.295959 1.219311 1.300365 1.298163 1.313792 1.312737 1.395831 1.381313 1.415980 1.325036 1.408892 1.648726 1.388809 2.024404 1.486890 1.996963 1.518699 1.876887 1.840889 1.637626 2.447246 2.261764 2.307600 2.262153 2.082309 2.093650 2.134704 2.365963 2.239475 2.201234 2.164197 2.615902 2.175783 2.142367 2.045840 2.510043 2.257837 1.979413 2.452362 2.740869 2.660360 3.134194 2.946746 2.843060 2.971959 2.974804 2.876874 2.812879 3.001788 2.941550 2.785481 2.634487 2.593861 2.631104 2.636720 2.675520 2.657027 2.625226 2.737897 2.789061 2.696881 2.650158 2.802548 3.061559 3.675063 2.906372 4.249985 4.475011 57.414418 57.417028 57.412817 57.393919 57.399477 57.380683 57.382909 57.375377 80.064172 80.073118 105.852686 4.959435735413D+02 PT1316.100S 2018-04-14T06:13:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.423457 -0.097520 -0.061905 -0.360658 -0.362196 -0.400768 -0.396052 -0.400904 -0.411269 0.150754 -0.791305 0.185049 0.228782 0.209368 0.179052 0.194873 0.203949 0.204081 0.193324 0.213370 0.193211 0.201395 0.220972 0.232473 0.265081 0.257204 0.373098 0.00000 -9.91528 -9.91057 -9.88867 -9.88854 -9.88695 -9.88491 -0.96510 -0.84212 -0.79113 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22.60047 22.63825 22.64884 22.67373 22.67854 31.48641 31.54811 41.44855 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 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 -18.78819 -14.03834 -13.98703 -9.93772 -9.92434 -9.91528 -9.91057 -9.88867 -9.88854 -9.88695 -9.88491 -0.96510 -0.84212 -0.79113 -0.71565 -0.67531 -0.65299 -0.62530 -0.55801 -0.55371 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0.15990 0.18640 1.17429 0.81423 0.72384 0.62398 0.88103 0.87150 0.90601 0.10991 0.10196 0.18291 1.17431 0.81428 0.72415 0.61375 0.88444 0.85952 0.90894 0.15445 0.07575 0.19036 1.17432 0.81414 0.73279 0.66097 0.81252 0.90642 0.92409 0.04045 0.15769 0.20042 1.17449 0.81397 0.77721 0.35155 0.85487 0.77334 0.89541 0.00022 0.16380 0.02457 1.17417 0.81434 0.72518 0.70418 0.95208 0.93311 0.85633 0.21227 0.23270 0.15387 0.51018 0.31437 0.51699 0.25360 0.51740 0.27303 0.51045 0.31907 0.51372 0.29250 0.51212 0.28400 0.51219 0.28432 0.51383 0.29416 0.51560 0.27007 0.51300 0.29712 0.51134 0.28027 0.50843 0.27460 0.50312 0.26075 0.50455 0.24103 0.50424 0.24274 0.48683 0.14925 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 O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.438716 -0.086202 -0.079865 -0.358458 -0.357058 -0.393745 -0.389656 -0.399962 -0.423820 0.170563 -0.758225 0.175447 0.229402 0.209572 0.170476 0.193787 0.203883 0.203495 0.192009 0.214334 0.189881 0.208391 0.216968 0.236130 0.254420 0.253021 0.363927 0.00000 -4.23021860e-01 -8.43742829e-02 -1.17564965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0752 -0.2145 -0.2988 1.1364 -65.6488 -65.0691 -68.5969 1.8259 -1.1764 -1.2555 0.7895 1.3692 -2.1587 1.8259 -1.1764 -1.2555 31.5144 -4.2150 -0.9247 8.2729 13.4900 -17.6037 5.2301 0.4839 -1.7619 -7.9242 -2187.6504 -444.3435 -303.2711 110.3608 -131.3946 24.0099 -0.4652 -10.2565 6.0562 -445.0920 -432.4768 -126.4419 -32.0144 -9.5112 9.8732 0 -498.4530959 5.384E-9 5.197E-5 0.5869584,1.0179496,-1.604908,1.3575065,-0.8746006,-0.9334267 C01 [X(C8H16N2O1)] -0.4230219 -0.0843743 -0.117565 @ 0.000073048 0.000070088 0.000184762 -0.000095348 0.000066519 0.000121459 -0.000119223 -0.000089103 -0.000079671 -0.000001006 -0.000028840 -0.000033708 0.000024922 0.000012995 -0.000055639 -0.000003822 0.000018560 0.000010561 0.000010158 0.000005614 0.000018389 -0.000007067 -0.000007510 -0.000019440 0.000202268 -0.000004924 -0.000120828 -0.000074415 -0.000048429 -0.000016228 0.000108954 -0.000084733 0.000026658 0.000001168 0.000024306 0.000017870 0.000004409 0.000009117 -0.000003763 -0.000001551 -0.000019087 -0.000001117 0.000002721 -0.000001537 0.000017138 -0.000004559 -0.000000564 0.000012656 -0.000000013 -0.000002721 -0.000003354 -0.000004949 -0.000005105 -0.000005125 0.000002269 0.000000471 -0.000003677 -0.000002415 -0.000009336 0.000009498 0.000005450 0.000008778 0.000021670 -0.000024355 0.000005923 -0.000009113 -0.000027836 -0.000017945 0.000007599 -0.000058129 0.000008135 -0.000057673 0.000032075 0.000045930 0.000038893 -0.000064304 0.000026196 -0.000005304 0.000021553 0.000017201 -0.000072513 140.09839999999997 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.2/rA:27ONN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000288761 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.2/rA:27ONN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20615.inp" -scrdir="/scratch/" chk=000288761-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288761 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000196 0.000062 0.073993 0.017601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.211741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.4760485261 142 328 142 43 43 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 27 27 27 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 0 140.09839999999997 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.2/rA:27ONN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.674510 0.000000 1.478067 3.491004 0.000000 4.788517 1.486182 3.690761 0.000000 6.047207 1.485329 4.773131 2.458383 0.000000 6.077455 2.493777 5.130362 1.541655 2.934223 0.000000 7.141754 2.493505 5.980910 2.933919 1.542180 2.534701 0.000000 7.255029 2.942398 6.144449 2.540876 2.541656 1.546015 1.546309 0.000000 3.710753 1.483466 2.393914 2.466307 2.463383 3.826732 3.825185 4.356809 0.000000 2.299109 2.495419 1.316517 3.069397 3.802489 4.402678 4.958069 5.314532 1.523058 0.000000 2.728848 3.084562 2.519068 3.758473 4.356151 4.731316 5.233705 5.691005 2.614612 1.508361 0.000000 5.134738 2.156219 3.901044 1.122718 2.752989 2.186689 3.360845 2.831451 2.780019 3.569909 4.564292 0.000000 3.964649 2.114455 3.085424 1.105179 3.403501 2.187664 3.933314 3.503899 2.644337 2.655435 3.283179 1.790912 0.000000 6.254016 2.113247 5.024660 3.404025 1.106728 3.931913 2.185565 3.503500 2.642118 3.961385 4.367197 3.750162 4.215166 0.000000 6.382419 2.161699 4.988419 2.759238 1.123094 3.363743 2.182791 2.830387 2.785273 4.251975 5.096100 2.577008 3.754253 1.796055 0.000000 6.455124 3.444337 5.592862 2.175472 3.930732 1.107048 3.503358 2.196621 4.632490 5.071671 5.466633 2.486452 2.525598 4.974594 4.172621 0.000000 6.052555 2.765107 5.297662 2.167962 3.351713 1.107318 2.821705 2.182705 4.100629 4.431752 4.395074 3.094749 2.484794 4.164784 4.052933 1.787443 0.000000 7.167513 2.764236 6.161601 3.350566 2.168127 2.820472 1.107281 2.182115 4.098715 5.008493 4.955739 4.049667 4.167452 2.479335 3.091768 3.842987 2.656103 0.000000 8.115907 3.444358 6.894715 3.930641 2.176519 3.503411 1.107185 2.196938 4.630736 5.887810 6.204555 4.169665 4.975462 2.525467 2.479857 4.358696 3.844182 1.788025 0.000000 8.161430 3.938969 7.131932 3.505816 3.505777 2.195292 2.194246 1.106413 5.393073 6.268350 6.484506 3.846909 4.353320 4.350707 3.843883 2.560658 2.507620 2.505939 2.558838 0.000000 7.577381 3.372098 6.360751 2.827565 2.828531 2.180571 2.180907 1.110041 4.606006 5.692962 6.314393 2.660444 3.840026 3.842385 2.659359 2.498685 3.094366 3.094056 2.499258 1.781530 0.000000 4.280817 2.100609 3.080848 3.398193 2.565771 4.593130 3.997744 4.869223 1.109403 2.145463 2.891089 3.721339 3.688015 2.258364 2.948496 5.507360 4.779723 4.181221 4.641097 5.867000 5.153814 0.000000 3.901629 2.177988 2.431895 2.724851 2.880254 4.197160 4.303104 4.662156 1.116938 2.155471 3.531705 2.571473 2.934626 3.184040 2.751762 4.843396 4.707874 4.806721 5.001199 5.755911 4.648111 1.794811 0.000000 3.015133 3.873451 3.005162 4.750006 4.967889 5.742426 5.930085 6.577380 3.179120 2.160391 1.107814 5.498984 4.349679 4.746080 5.702873 6.531654 5.390376 5.598939 6.814204 7.372748 7.198866 3.101956 4.062832 0.000000 3.766096 2.630042 3.355779 3.431004 3.760926 4.129047 4.415904 4.961946 2.670956 2.139224 1.102027 4.386061 3.181552 3.762680 4.665480 4.977852 3.657148 3.992470 5.384841 5.667207 5.709823 2.868813 3.737965 1.800432 0.000000 2.456535 3.821599 2.756042 4.144354 5.198812 5.006527 5.935432 6.171926 3.477094 2.164341 1.102998 4.971719 3.416966 5.342130 5.924481 5.574854 4.575447 5.619797 6.968537 6.891914 6.820703 3.926464 4.273530 1.773960 1.811591 0.000000 0.991425 5.346480 1.939389 5.312852 6.687757 6.645526 7.821894 7.837914 4.330475 3.072458 3.702721 5.486095 4.470521 6.949744 6.889954 6.911491 6.727269 7.942742 8.777323 8.768136 8.051671 4.944693 4.287244 3.971288 4.719865 3.411287 0.000000 C8H16N2O 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 0 140.09839999999997 AuxInfo=1/0/N:11,8,6,7,4,5,9,10,3,2,1/E:(3,4)(5,6)/CRV:8.3,9.2/rA:27ONN2CCCCCCC3CHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s4;s5;s6s7;s2;s3s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4544123 0.5173622 0.4879183 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= 4851 NPrTT= 24150 LenC2= 4610 LenP2D= 15957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.37D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -498.229854960326 -498.311502818857 -0.081647858531 -498.422268385147 -0.110765566290 -498.434259970344 -0.011991585197 -498.451820797358 -0.017560827014 -498.452865949692 -0.001045152334 -498.453025696269 -0.000159746577 -498.453040425752 -0.000014729483 -498.453041082247 -0.000000656495 -498.453130780861 -0.000089698614 -498.453130888796 -0.000000107935 -498.453130872232 0.000000016564 -498.453130895546 -0.000000023315 -498.453130896825 -0.000000001279 -498.453130897006 -0.000000000181 -498.453130897016 -0.000000000010 -498.453130897022 -0.000000000007 -498.453130897 17 4.959434381258e+02 -2.448471199895e+03 8.105985823463e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016704. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 1.39D+02 6.70D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 3.76D+01 2.40D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 8.52D-02 4.50D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 2.18D-05 4.94D-04. 37 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 1.00D-09 4.12D-06. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 3.85D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.634 9.969 92.951 -3.869 -2.750 90.071 193.675 28.238 153.160 -10.819 -10.705 159.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT999.600S 2018-04-14T06:17:36.000+02:00 -18.78819 -14.03834 -13.98704 -9.93772 -9.92434 -9.91528 -9.91057 -9.88866 -9.88854 -9.88694 -9.88492 -0.96510 -0.84212 -0.79113 -0.71565 -0.67531 -0.65299 -0.62530 -0.55801 -0.55371 -0.49022 -0.48151 -0.43892 -0.43124 -0.40882 -0.40316 -0.39428 -0.37886 -0.37190 -0.36549 -0.35111 -0.34212 -0.33781 -0.32218 -0.31507 -0.31174 -0.29850 -0.27856 -0.27036 -0.26865 -0.22216 -0.20826 -0.16437 -0.03444 0.02649 0.07810 0.09091 0.09653 0.10269 0.10731 0.11342 0.12503 0.13120 0.13603 0.14763 0.15644 0.15933 0.17021 0.17154 0.17998 0.19009 0.19808 0.20391 0.20675 0.20864 0.21546 0.21774 0.22484 0.24226 0.25304 0.26027 0.28052 0.28543 0.29575 0.30709 0.31590 0.32846 0.34225 0.36332 0.36754 0.37286 0.39361 0.40636 0.43555 0.44043 0.44712 0.45295 0.47014 0.48638 0.49566 0.50547 0.51818 0.53680 0.55354 0.57388 0.58790 0.60359 0.65591 0.68332 0.68766 0.77077 0.81284 0.84015 0.84431 0.86639 0.89970 0.92017 0.94586 0.95800 0.97026 0.98600 1.01119 1.02922 1.05649 1.07624 1.10859 1.12031 1.13479 1.15693 1.16327 1.17354 1.18484 1.19442 1.23166 1.24204 1.30878 1.36071 1.43438 1.45734 1.54847 1.62121 22.45115 22.51771 22.59029 22.60047 22.63825 22.64883 22.67373 22.67854 31.48641 31.54810 41.44855 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 O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.438722 -0.086191 -0.079860 -0.358426 -0.357108 -0.393831 -0.389603 -0.399919 -0.423972 0.170564 -0.758195 0.175445 0.229403 0.209579 0.170501 0.193803 0.203899 0.203495 0.192000 0.214324 0.189859 0.208425 0.217007 0.236135 0.254438 0.253021 0.363929 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.074793 -0.086191 -0.079860 0.046422 0.022973 0.003872 0.005892 0.004264 0.001459 0.170564 -0.014602 0.00000 -4.23646347e-01 -7.85182620e-02 -1.19160483e-01 1.30633851e+02 9.96864935e+00 9.29507674e+01 -3.86933563e+00 -2.75041795e+00 9.00705268e+01 0.0006 0.0006 0.0009 4.4233 12.9951 18.5699 42.3997 55.5999 79.7038 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2618 55.4165 79.6350 102.7181 169.4222 229.7459 266.5641 272.0418 296.6254 315.3943 361.3752 388.2979 399.4308 448.3452 456.6421 508.7706 569.8394 630.6243 758.3561 805.8142 807.2658 849.5794 853.0748 878.1870 899.6120 955.4554 959.7650 995.9016 1015.2732 1038.0512 1047.5204 1085.1386 1107.3651 1122.2556 1149.1485 1152.3677 1187.5453 1229.9109 1256.6083 1264.1634 1273.0241 1292.2612 1307.0763 1328.9773 1336.2937 1339.9679 1349.1008 1364.1583 1376.1244 1389.2527 1451.3460 1453.4109 1458.0947 1461.0012 1464.3762 1466.4818 1469.9484 1481.6181 1618.7948 2824.6439 2835.5730 2892.3141 2966.6517 2981.7263 2985.2735 2985.5752 2993.4180 3018.7433 3032.5261 3037.4087 3045.8531 3054.7251 3070.0797 3113.5414 3567.6732 3.2908 3.4019 2.8843 1.1667 2.7089 2.0392 3.0631 5.8101 2.1977 4.2661 1.9547 1.7645 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