Gaussian 09 GINC-KIMIK2034 CBGUSER 000188278 EM64L-G09RevD.01 25-Oct-2017 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 216.1099999999999 0 1 AuxInfo=1/0/N:11,10,15,14,13,9,16,12,5,8,6,7,2,3,4,1/CRV:3.3,5.3,7.3,8.3,10.1,12.2,13.1,15.1,16.1/rA:28O1O1OO1NNN2N1CCCC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5;s9;s10;s1s6s9;s2s11;s6;s7s13;s3s4s14;s9;s10;s10;s11;s11;s5;s5;s6;s14;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25608.inp" -scrdir="/scratch/" chk=000188278.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 000188278 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 16 16 16 16 14 14 14 14 12 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 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 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 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 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 13 14 14 14 15 12 13 16 28 16 9 22 23 12 14 24 8 15 10 12 17 11 18 19 13 20 21 15 16 25 26 27 1.2218 1.2224 1.3725 0.997 1.2074 1.4836 1.0213 1.0178 1.3931 1.467 1.0332 1.1253 1.3085 1.5432 1.5467 1.125 1.5307 1.1125 1.1105 1.5129 1.1136 1.1086 1.459 1.5156 1.1286 1.1188 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 9 22 12 12 14 5 5 5 10 10 12 9 9 9 11 11 18 10 10 10 13 13 20 1 1 6 2 2 11 6 6 6 16 16 25 7 7 13 3 3 4 3 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 28 22 23 23 14 24 24 10 12 17 12 17 17 11 18 19 18 19 19 13 20 21 20 21 21 6 9 9 11 15 15 16 25 26 25 26 26 13 27 27 4 14 14 112.3943 110.6735 110.6252 106.656 119.9691 121.6215 116.6127 108.1553 110.7784 107.9085 110.6201 109.6475 109.6735 113.9479 108.0489 109.7683 110.135 109.1236 105.4726 111.4928 110.2287 109.5288 108.9178 111.5321 104.94 121.6015 122.3372 116.0514 121.5384 121.9236 116.5377 113.9405 109.9192 109.9489 108.0764 108.2992 106.3586 121.9268 119.7408 118.3207 120.2132 112.2237 127.5529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 8 8 7 7 15 15 3 3 -1 -2 180.2465 estimate D2E/DX2|estimate D2E/DX2 179.7508 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 28 28 22 22 22 23 23 23 14 14 24 24 12 12 12 24 24 24 5 5 5 12 12 12 17 17 17 5 5 10 10 17 17 9 9 9 18 18 18 19 19 19 10 10 20 20 21 21 2 2 11 11 6 6 25 25 26 26 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 4 14 10 12 17 10 12 17 1 9 1 9 16 25 26 16 25 26 11 18 19 11 18 19 11 18 19 1 6 1 6 1 6 13 20 21 13 20 21 13 20 21 2 15 2 15 2 15 7 27 7 27 3 4 3 4 3 4 0.8999 179.8197 -68.964 52.4237 172.4919 173.0435 -65.5687 54.4994 8.6822 -172.4405 172.8988 -8.224 104.7879 -16.6775 -133.4352 -60.1975 178.3371 61.5794 -173.3114 -50.5678 63.9685 65.203 -172.0534 -57.5171 -55.8799 66.8637 -178.6 -27.548 153.5838 92.3762 -86.492 -146.5563 34.5755 56.5617 -64.5326 -179.5077 -65.0338 173.8719 58.8968 179.6337 58.5394 -56.4357 -84.9657 94.8294 36.89 -143.315 152.2433 -27.9617 -1.2505 177.4963 178.9553 -2.2979 5.1762 -176.0013 127.6581 -53.5194 -117.508 61.3146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6503 LenP2D= 21572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.50D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00174 0.00289 0.00346 0.00502 0.00631 0.00993 0.01309 0.01517 0.01713 0.02058 0.02577 0.03242 0.03443 0.03515 0.03714 0.03989 0.04510 0.04865 0.04961 0.05205 0.05577 0.06303 0.06467 0.06800 0.07019 0.08986 0.09313 0.10441 0.12020 0.12840 0.13413 0.14095 0.15353 0.15856 0.16157 0.16489 0.16549 0.17797 0.19872 0.21850 0.22320 0.22620 0.22946 0.24523 0.24940 0.25178 0.25840 0.26312 0.27061 0.28188 0.29529 0.30702 0.30953 0.31040 0.31630 0.31807 0.32281 0.32326 0.32550 0.32732 0.33665 0.34437 0.34574 0.36121 0.37380 0.43590 0.44022 0.44548 0.47634 0.48412 0.50075 0.61172 0.64106 0.83291 0.94439 1.00528 1.43599 RFO step: Lambda=-4.52595432D-08. 1 2 3 0.00199087 0.00000200 0.00000000 0.00000120 0.00000006 0.00000006 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 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 2.40652 2.41805 2.63954 1.88229 2.36268 2.78901 1.94778 1.94176 2.60749 2.75071 1.95417 2.22077 2.51545 2.93943 2.94011 2.08783 2.94647 2.08873 2.09285 2.88617 2.08880 2.08807 2.76781 2.88666 2.09504 2.08829 2.05975 1.89922 1.92328 1.96054 1.91297 2.11717 2.06301 2.10299 1.88827 1.94557 1.89060 1.93879 1.89975 1.89978 2.02506 1.86092 1.89288 1.92923 1.88161 1.86819 1.96328 1.91277 1.89719 1.88021 1.92621 1.88251 2.14925 2.11378 2.02015 2.12722 2.13240 2.02327 2.01803 1.86811 1.95681 1.87648 1.86225 1.87630 2.08255 2.04741 2.15322 2.13960 1.97375 2.16968 3.04200 3.12536 0.01629 -3.10691 -1.37169 0.76500 2.85477 2.77312 -1.37338 0.71640 0.06526 -3.07718 -3.07168 0.06907 1.92751 -0.16232 -2.21572 -1.21884 2.97451 0.92111 -3.10156 -0.94455 1.06191 1.04080 -3.08537 -1.07891 -1.05071 1.10631 3.11277 -0.53346 2.60896 1.57391 -1.56686 -2.61779 0.52463 1.02809 -1.06305 -3.11655 -1.09295 3.09910 1.04559 -3.12939 1.06266 -0.99085 -1.35333 1.76278 0.75659 -2.41049 2.80776 -0.35932 0.00756 -3.13997 -3.10846 0.02720 -0.32086 2.83949 1.76439 -1.35844 -2.51019 0.65016 0.00005 0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00013 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00007 0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00007 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00006 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00001 0.00002 0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00006 0.00007 -0.00005 -0.00006 0.00003 0.00002 -0.00005 -0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00009 -0.00017 0.00019 0.00016 0.00016 0.00012 0.00009 0.00009 -0.00012 -0.00007 -0.00026 -0.00020 0.00127 0.00119 0.00124 0.00140 0.00133 0.00138 0.00025 0.00023 0.00026 0.00025 0.00023 0.00026 0.00024 0.00022 0.00025 -0.00004 -0.00009 -0.00004 -0.00009 -0.00002 -0.00007 -0.00024 -0.00026 -0.00022 -0.00023 -0.00025 -0.00021 -0.00022 -0.00023 -0.00019 0.00023 0.00055 0.00026 0.00058 0.00018 0.00051 0.00012 0.00009 -0.00021 -0.00024 0.00071 0.00063 0.00073 0.00066 0.00068 0.00060 0.00005 0.00001 0.00000 -0.00001 0.00005 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00007 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00008 0.00008 0.00010 0.00003 -0.00004 -0.00008 0.00012 0.00004 -0.00001 0.00004 0.00005 -0.00006 -0.00006 0.00012 -0.00008 -0.00004 0.00004 -0.00003 -0.00002 0.00009 0.00000 -0.00002 -0.00006 -0.00006 0.00004 0.00002 -0.00004 0.00001 -0.00002 -0.00003 0.00005 -0.00004 -0.00021 0.00018 0.00011 0.00002 -0.00006 -0.00004 -0.00002 0.00006 -0.00002 0.00003 -0.00001 -0.00014 0.00028 0.00010 0.00001 -0.00048 -0.00040 -0.00046 -0.00064 -0.00056 -0.00062 0.00011 -0.00002 -0.00012 -0.00025 0.00171 0.00175 0.00185 0.00194 0.00198 0.00208 -0.00023 -0.00016 -0.00024 -0.00027 -0.00020 -0.00029 -0.00019 -0.00012 -0.00020 0.00008 0.00020 0.00015 0.00028 0.00008 0.00020 0.00011 0.00012 0.00008 0.00009 0.00010 0.00006 0.00011 0.00012 0.00008 0.00070 0.00053 0.00072 0.00055 0.00070 0.00054 -0.00087 0.00036 -0.00071 0.00052 -0.00185 -0.00194 -0.00207 -0.00215 -0.00208 -0.00216 0.00003 -0.00005 -0.00001 0.00000 0.00004 -0.00007 -0.00004 -0.00003 0.00000 -0.00003 0.00001 0.00008 -0.00002 0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00001 0.00006 0.00002 0.00000 0.00003 -0.00009 0.00003 0.00003 0.00000 -0.00005 0.00009 0.00008 0.00009 -0.00002 -0.00009 0.00011 0.00005 0.00000 0.00002 0.00002 -0.00003 -0.00005 0.00012 -0.00008 -0.00001 0.00002 -0.00006 -0.00001 0.00017 0.00000 -0.00002 -0.00008 -0.00008 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00022 0.00024 0.00018 -0.00003 -0.00012 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00017 0.00033 0.00001 -0.00015 -0.00029 -0.00023 -0.00029 -0.00052 -0.00047 -0.00053 -0.00001 -0.00009 -0.00037 -0.00045 0.00297 0.00294 0.00309 0.00334 0.00331 0.00346 0.00002 0.00007 0.00002 -0.00002 0.00003 -0.00003 0.00005 0.00010 0.00005 0.00004 0.00011 0.00011 0.00019 0.00006 0.00013 -0.00014 -0.00015 -0.00014 -0.00014 -0.00015 -0.00015 -0.00011 -0.00012 -0.00011 0.00092 0.00109 0.00098 0.00114 0.00089 0.00105 -0.00075 0.00045 -0.00091 0.00028 -0.00115 -0.00131 -0.00133 -0.00150 -0.00140 -0.00156 2.40654 2.41801 2.63954 1.88229 2.36272 2.78894 1.94774 1.94173 2.60749 2.75068 1.95418 2.22085 2.51542 2.93944 2.94013 2.08784 2.94641 2.08872 2.09285 2.88624 2.08881 2.08807 2.76784 2.88657 2.09507 2.08831 2.05974 1.89917 1.92336 1.96061 1.91306 2.11716 2.06292 2.10310 1.88832 1.94557 1.89062 1.93881 1.89972 1.89972 2.02518 1.86084 1.89288 1.92925 1.88155 1.86818 1.96345 1.91277 1.89717 1.88013 1.92613 1.88252 2.14926 2.11377 2.02016 2.12723 2.13240 2.02327 2.01798 1.86788 1.95705 1.87666 1.86221 1.87618 2.08253 2.04741 2.15323 2.13957 1.97377 2.16969 3.04183 3.12568 0.01630 -3.10706 -1.37198 0.76476 2.85448 2.77259 -1.37385 0.71587 0.06524 -3.07727 -3.07205 0.06862 1.93049 -0.15939 -2.21263 -1.21550 2.97781 0.92457 -3.10154 -0.94448 1.06193 1.04078 -3.08534 -1.07894 -1.05066 1.10641 3.11282 -0.53342 2.60908 1.57402 -1.56667 -2.61773 0.52476 1.02795 -1.06319 -3.11670 -1.09309 3.09895 1.04544 -3.12950 1.06254 -0.99096 -1.35240 1.76386 0.75757 -2.40935 2.80865 -0.35827 0.00681 -3.13952 -3.10937 0.02748 -0.32201 2.83818 1.76306 -1.35993 -2.51160 0.64860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000016 0.009622 0.001991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.105103e-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 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 11 13 14 14 14 15 12 13 16 28 16 9 22 23 12 14 24 8 15 10 12 17 11 18 19 13 20 21 15 16 25 26 27 1.2735 1.2796 1.3968 0.9961 1.2503 1.4759 1.0307 1.0275 1.3798 1.4556 1.0341 1.1752 1.3311 1.5555 1.5558 1.1048 1.5592 1.1053 1.1075 1.5273 1.1053 1.105 1.4647 1.5276 1.1086 1.1051 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 9 9 22 12 12 14 5 5 5 10 10 12 9 9 9 11 11 18 10 10 10 13 13 20 1 1 6 2 2 11 6 6 6 16 16 25 7 7 13 3 3 4 3 5 5 5 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 28 22 23 23 14 24 24 10 12 17 12 17 17 11 18 19 18 19 19 13 20 21 20 21 21 6 9 9 11 15 15 16 25 26 25 26 26 13 27 27 4 14 14 108.8174 110.1957 112.3305 109.6051 121.3051 118.2018 120.4926 108.1901 111.4728 108.3235 111.0848 108.8474 108.8494 116.0274 106.6229 108.4542 110.5369 107.8083 107.0392 112.4878 109.5937 108.7008 107.7284 110.3637 107.8602 123.1432 121.1108 115.746 121.8808 122.1776 115.9247 115.6244 107.0347 112.1172 107.5144 106.6988 107.5039 119.3212 117.3078 123.3702 122.59 113.0874 124.3136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 8 7 15 3 -1 174.2938 -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 28 28 22 22 22 23 23 23 14 14 24 24 12 12 12 24 24 24 5 5 5 12 12 12 17 17 17 5 5 10 10 17 17 9 9 9 18 18 18 19 19 19 10 10 20 20 21 21 2 2 11 11 6 6 25 25 26 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 16 16 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 4 14 10 12 17 10 12 17 1 9 1 9 16 25 26 16 25 26 11 18 19 11 18 19 11 18 19 1 6 1 6 1 6 13 20 21 13 20 21 13 20 21 2 15 2 15 2 15 7 27 7 27 3 4 3 4 3 0.9334 -178.0128 -78.5923 43.8311 163.5663 158.8878 -78.6888 41.0465 3.7389 -176.3095 -175.9943 3.9573 110.4383 -9.3005 -126.9512 -69.8346 170.4266 52.776 -177.7065 -54.1184 60.8432 59.6332 -176.7787 -61.817 -60.2011 63.387 178.3486 -30.5648 149.4826 90.1783 -89.7743 -149.9884 30.0589 58.9053 -60.908 -178.5654 -62.6216 177.5651 59.9078 -179.301 60.8857 -56.7716 -77.5398 100.9996 43.3494 -138.1111 160.8728 -20.5878 0.4331 -179.9068 -178.1016 1.5585 -18.384 162.691 101.0923 -77.8327 -143.8235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:11,10,15,14,13,9,16,12,5,8,6,7,2,3,4,1/CRV:3.3,5.3,7.3,8.3,10.1,12.2,13.1,15.1,16.1/rA:28O1O1OO1NNN2N1CCCC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5;s9;s10;s1s6s9;s2s11;s6;s7s13;s3s4s14;s9;s10;s10;s11;s11;s5;s5;s6;s14;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.725951 0.000000 4.050727 4.223244 0.000000 4.643876 5.879744 2.238101 0.000000 2.808002 4.492306 5.181572 6.658947 0.000000 2.284153 2.922329 2.633546 3.657668 3.716014 0.000000 7.131044 2.798463 6.826975 8.619679 6.035573 5.658063 0.000000 8.039017 3.547677 7.277328 9.134827 6.888569 6.452158 1.125330 0.000000 2.430403 3.128430 4.357085 5.857434 1.483604 2.495172 5.015990 5.920780 0.000000 3.286836 3.195993 5.560681 6.901308 2.451355 3.275996 4.549147 5.602442 1.543151 0.000000 4.036997 2.391185 5.548896 6.794011 3.842062 3.205162 3.750032 4.838232 2.577174 1.530673 0.000000 1.221781 3.517483 3.491024 4.551993 2.494323 1.393122 5.954860 6.838546 1.546744 2.540649 3.113452 0.000000 4.848366 1.222406 5.239347 6.795091 4.326743 3.458399 2.420795 3.437724 3.022251 2.515683 1.512882 3.707907 0.000000 2.781195 4.113124 2.398761 2.446471 4.907607 1.467027 6.902848 7.631127 3.862230 4.633201 4.472992 2.476851 4.759398 0.000000 6.170966 2.347182 6.517590 8.180589 5.182615 4.905241 1.308515 2.433834 4.109499 3.387336 2.527846 5.054884 1.459031 6.210938 0.000000 3.744242 4.738681 1.372462 1.207362 5.581328 2.500711 7.497718 8.059626 4.696020 5.739962 5.648735 3.456231 5.630904 1.515568 7.021526 0.000000 3.265630 2.483560 3.987819 5.808900 2.119739 2.635019 4.315771 5.099552 1.125039 2.194197 2.807533 2.197682 2.640295 4.043648 3.644287 4.618730 0.000000 4.200940 3.651479 6.343750 7.857778 2.595186 4.261798 4.322783 5.348293 2.163963 1.112489 2.180127 3.487823 2.814605 5.667418 3.219644 6.677016 2.548721 0.000000 3.113631 4.163177 6.121064 7.183873 2.730518 3.680538 5.544577 6.627087 2.184902 1.110526 2.165640 2.762526 3.468855 4.849463 4.316513 6.092443 3.115298 1.769203 0.000000 3.644661 2.599305 5.108259 6.047824 4.238640 2.628589 4.493791 5.523152 2.876750 2.182150 1.113584 2.814622 2.149719 3.669982 3.376180 4.970860 3.216143 3.104351 2.498918 0.000000 4.880460 3.255724 6.625466 7.767424 4.617555 4.229200 3.935966 5.052409 3.523707 2.169435 1.108603 4.092982 2.179206 5.401410 2.646266 6.653891 3.822354 2.504548 2.472029 1.762273 0.000000 2.538628 5.199761 5.666047 6.859812 1.021287 4.022978 6.820227 7.735485 2.077007 2.731829 4.182037 2.654220 4.951511 5.056403 5.854500 5.852888 2.980592 2.982413 2.581036 4.451772 4.844456 0.000000 2.980253 4.844904 4.804979 6.341958 1.017754 3.868618 6.509531 7.259098 2.073806 3.350574 4.617816 2.752311 4.906841 4.921267 5.799831 5.329198 2.378367 3.521105 3.688656 4.927050 5.487641 1.635451 0.000000 3.210158 2.026137 2.586906 4.003874 4.016549 1.033245 4.815253 5.533578 2.668105 3.352996 3.005736 2.125509 2.811009 2.139577 4.215126 2.824275 2.399230 4.209858 4.013403 2.594929 4.060330 4.528158 4.168060 0.000000 2.347669 4.997649 3.180964 2.759477 4.931003 2.134046 7.744963 8.544023 4.110122 4.857261 4.917469 2.572644 5.477499 1.128623 6.934637 2.152260 4.546558 5.918222 4.830918 4.089536 5.772312 4.855584 4.951262 3.048826 0.000000 3.640356 4.226879 3.111559 2.800461 5.759203 2.126920 6.939169 7.656721 4.568380 5.055682 4.570858 3.283733 4.845139 1.118780 6.260481 2.147877 4.723586 6.116274 5.249080 3.616512 5.373288 5.898643 5.887152 2.525472 1.799089 0.000000 6.513022 3.299101 7.394794 8.985565 5.382130 5.544014 2.080156 3.122786 4.459006 3.417691 2.682700 5.500964 2.199487 6.872665 1.093345 7.816169 4.207496 3.042605 4.177613 3.648302 2.388988 5.942052 6.126408 4.993185 7.479854 6.916686 0.000000 4.908893 4.999484 0.996975 2.363033 5.919387 3.629576 7.465842 7.801955 5.216783 6.481181 6.491852 4.422053 6.076437 3.288244 7.282852 1.979950 4.765398 7.208947 7.067790 6.084354 7.573116 6.431878 5.420556 3.529841 3.985487 3.929142 8.203942 0.000000 0.6976275 0.2839795 0.2275164 -14.13146 -14.01551 -13.97208 -10.04005 -10.01176 -9.99207 -9.97142 -9.95357 -9.93999 -9.91997 -9.91471 -1.10415 -1.04017 -0.99682 -0.97160 -0.95159 -0.84064 -0.83039 -0.81141 -0.73740 -0.68933 -0.65034 -0.59945 -0.57617 -0.55474 -0.52785 -0.52086 -0.48900 -0.48405 -0.46240 -0.45862 -0.43822 -0.43177 -0.42405 -0.42131 -0.41569 -0.40542 -0.40193 -0.39677 -0.37714 -0.36756 -0.35943 -0.34964 -0.33978 -0.33753 -0.33105 -0.31426 -0.30698 -0.28156 -0.25068 -0.23698 -0.23007 -0.21220 -0.20950 -0.18463 -0.12661 -0.10020 -0.04308 -0.01798 0.00067 0.03261 0.06985 0.07648 0.08979 0.09698 0.10240 0.11404 0.11819 0.12406 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81075 -18.76907 -18.76750 -18.73440 -14.18022 -14.13146 -14.01551 -13.97208 -10.04005 -10.01176 -9.99207 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0.22040 -0.02046 -0.00446 0.04217 0.15369 -0.25953 0.00123 0.03074 -0.04763 -0.24143 -0.11963 -0.32778 -0.35037 -0.32732 0.39213 -0.25403 0.08054 -0.08351 -0.14091 0.19865 -0.23744 0.29071 0.14987 -0.13553 -0.04447 -0.03774 -0.06215 0.08050 -0.04359 -0.18307 -0.07813 0.05644 0.02524 -0.13939 -0.08426 0.00043 0.08169 0.08776 -0.05341 0.00727 0.09346 0.12060 -0.03332 -0.08393 -0.69363 -0.33115 -0.35135 0.05081 -0.15501 0.67536 -0.17871 0.13070 0.19557 -1.49870 -0.10916 -1.02333 -0.17022 -0.38253 -0.16402 -0.00304 0.32276 -0.07326 0.06723 -0.01648 -0.10211 0.07425 0.16996 -0.10835 -0.16312 0.30625 0.54871 0.03134 -0.09715 -0.10874 0.11612 -0.24240 -0.07457 -0.11217 -0.01966 -0.32648 -0.19483 -0.14495 -0.00183 -0.00097 0.00872 -0.01497 0.00192 -0.06635 -0.00288 -0.00875 -0.00287 -0.00023 -0.01044 -0.02028 0.00494 -0.00522 0.00938 0.00050 0.00123 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13242 0.85928 0.96850 0.82891 1.14440 1.20315 1.07154 0.31744 0.34763 0.36405 1.13239 0.85929 0.96464 0.84981 1.20157 1.09863 1.12120 0.33057 0.32959 0.35153 1.13231 0.85945 0.95172 0.86778 1.21941 1.23459 1.01226 0.43770 0.48274 0.21785 1.13246 0.85922 0.97479 0.82960 1.07235 1.04973 1.28844 0.21851 0.34144 0.44090 1.15940 0.83099 0.84282 0.79560 1.16170 0.92423 0.97380 0.45488 0.19650 0.19827 1.15918 0.83112 0.82318 0.72530 0.99377 0.97465 1.13942 0.21293 0.10928 0.41266 1.15945 0.83057 0.90153 0.45861 0.98425 1.03160 1.03151 0.22799 0.13421 0.15063 1.16045 0.82952 0.95678 0.82015 0.74447 0.96003 0.97941 0.14064 0.17780 0.18574 1.17436 0.81406 0.72693 0.61018 0.86994 0.83926 0.88358 0.06554 0.11274 0.15962 1.17430 0.81416 0.72689 0.62298 0.89176 0.86664 0.89972 0.16629 0.11968 0.13924 1.17422 0.81419 0.72219 0.67458 0.93667 0.87406 0.88543 0.22697 0.09060 0.13766 1.17453 0.81402 0.79093 0.25066 0.88736 0.84616 0.76335 0.07314 0.08135 0.14522 1.17456 0.81390 0.79603 0.29225 0.87790 0.81455 0.80936 0.01715 0.07959 0.08641 1.17425 0.81428 0.72950 0.66442 0.82015 0.94353 0.90000 0.08740 0.17986 0.14957 1.17407 0.81447 0.73873 0.45097 0.92001 0.88828 0.89059 0.12342 0.19057 0.20583 1.17462 0.81399 0.81568 0.19135 0.86013 0.76572 0.83346 0.09635 0.15760 0.09090 0.50822 0.22983 0.50787 0.24667 0.51025 0.25502 0.50458 0.23240 0.51103 0.26851 0.50274 0.22225 0.50898 0.22415 0.47231 0.15415 0.48827 0.22405 0.50215 0.24248 0.50097 0.21942 0.46893 0.14740 -4.7147 0.6262 0.6222 4.7966 -98.5850 -102.1873 -87.5636 2.8261 -12.3179 -0.1845 -2.4730 -6.0754 8.5484 2.8261 -12.3179 -0.1845 -189.7557 18.2873 17.4146 -6.0168 -20.2856 -0.1724 19.1690 11.0264 12.9222 -3.4767 -4367.4757 -1492.0118 -472.0674 -53.2454 -237.3501 66.6712 88.7995 -160.4753 87.4301 -1047.6912 -690.8818 -329.7772 33.4542 -126.6737 76.6208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:11,10,15,14,13,9,16,12,5,8,6,7,2,3,4,1/CRV:3.3,5.3,7.3,8.3,10.1,12.2,13.1,15.1,16.1/rA:28O1O1OO1NNN2N1CCCC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5;s9;s10;s1s6s9;s2s11;s6;s7s13;s3s4s14;s9;s10;s10;s11;s11;s5;s5;s6;s14;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773709 0.000000 3.977911 4.664137 0.000000 4.924072 5.745880 2.322814 0.000000 2.842772 4.568616 5.156236 6.910469 0.000000 2.333892 2.903761 2.736568 3.683372 3.692916 0.000000 7.227402 2.799038 7.332038 8.442515 6.272493 5.655986 0.000000 8.088846 3.465545 7.685173 8.813409 7.091721 6.358554 1.175182 0.000000 2.467761 3.195664 4.456960 6.018538 1.475883 2.487892 5.182243 6.038573 0.000000 3.316151 3.227645 5.739373 6.997827 2.455820 3.317672 4.629476 5.671645 1.555480 0.000000 4.045024 2.456480 5.880892 6.778202 3.891901 3.281045 3.764616 4.860727 2.641797 1.559204 0.000000 1.273473 3.527287 3.502840 4.711943 2.505990 1.379824 6.019849 6.842346 1.555840 2.565423 3.138541 0.000000 4.909408 1.279579 5.683892 6.711830 4.463786 3.494726 2.413835 3.419894 3.145396 2.566209 1.527297 3.755789 0.000000 2.838949 4.025398 2.440864 2.459651 4.912445 1.455615 6.799857 7.430476 3.859599 4.643641 4.463130 2.471829 4.705124 0.000000 6.274082 2.403893 7.015721 8.075731 5.429157 4.952347 1.331117 2.503128 4.302787 3.489208 2.536501 5.145095 1.464663 6.152597 0.000000 3.867548 4.751641 1.396787 1.250275 5.679838 2.524969 7.511441 7.951016 4.785478 5.827316 5.726247 3.528158 5.688160 1.527557 7.083452 0.000000 3.296252 2.584045 4.172925 5.932326 2.103365 2.588322 4.538404 5.255229 1.104832 2.179569 2.888329 2.179910 2.810986 4.012211 3.895954 4.697460 0.000000 4.236044 3.641590 6.483829 7.926846 2.605191 4.254911 4.420274 5.442581 2.150557 1.105307 2.204992 3.494403 2.850603 5.643352 3.352076 6.728054 2.487863 0.000000 3.131593 4.199206 6.249814 7.334780 2.689971 3.764173 5.599545 6.685047 2.176386 1.107486 2.171144 2.801866 3.498515 4.908691 4.377623 6.207347 3.084455 1.779220 0.000000 3.606119 2.659959 5.425902 6.002968 4.243090 2.728605 4.471065 5.495868 2.906445 2.192902 1.105344 2.810178 2.140688 3.664784 3.343609 5.038860 3.267472 3.111415 2.504833 0.000000 4.873943 3.328105 6.967283 7.748398 4.636725 4.326514 3.924444 5.086851 3.565574 2.181018 1.104960 4.117295 2.174412 5.416866 2.601318 6.742792 3.879770 2.525098 2.463759 1.786587 0.000000 2.459927 5.265992 5.469094 7.026079 1.030719 3.951496 7.073974 7.956652 2.071460 2.814934 4.261812 2.603326 5.097536 4.989192 6.122115 5.845880 2.954707 3.125491 2.632893 4.455270 4.918238 0.000000 3.221398 4.902050 4.819966 6.783502 1.027537 3.932146 6.673871 7.365825 2.094388 3.352463 4.679677 2.897082 5.020868 5.067082 5.990997 5.565914 2.323778 3.449689 3.694836 4.991112 5.510004 1.681947 0.000000 3.237951 1.939559 3.013015 4.076968 3.946696 1.034104 4.731517 5.369034 2.592287 3.265924 2.964976 2.078922 2.749113 2.171590 4.163131 2.969777 2.313238 4.066839 3.964364 2.599765 4.037731 4.422671 4.170932 0.000000 2.335128 4.875830 3.015698 2.882424 4.887424 2.072057 7.615343 8.331108 4.051865 4.820565 4.845929 2.506737 5.378458 1.108647 6.838895 2.140524 4.459434 5.862896 4.846065 4.006906 5.725725 4.734665 5.084376 3.015635 0.000000 3.658303 4.088840 3.269955 2.636026 5.737880 2.133367 6.736176 7.359465 4.541702 5.037195 4.519072 3.254234 4.719820 1.105073 6.104181 2.127138 4.672025 6.062657 5.288618 3.583947 5.359651 5.820358 5.998183 2.545817 1.785289 0.000000 6.710665 3.392899 7.917250 8.943058 5.757261 5.675478 2.071509 3.191125 4.763525 3.652585 2.771095 5.690498 2.255993 6.885433 1.089970 7.937192 4.541837 3.356312 4.363743 3.672115 2.397676 6.365104 6.432078 4.998231 7.463838 6.817839 0.000000 4.884140 5.462661 0.996066 2.394109 5.988913 3.724609 8.040374 8.284639 5.383118 6.702134 6.840798 4.479379 6.551646 3.298568 7.834148 1.959769 5.030664 7.406333 7.229421 6.394411 7.929746 6.310823 5.543136 3.933603 3.818602 4.019991 8.774513 0.000000 0.6478469 0.2822692 0.2221922 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6473 LenP2D= 21407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.63D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -830.468527451301 -828.954449251739 1.514078199561 -829.997407497708 -1.042958245969 -830.781383050217 -0.783975552509 -830.779702947968 0.001680102249 -830.865048866072 -0.085345918104 -830.883125357819 -0.018076491747 -830.888604939896 -0.005479582077 -830.889063946137 -0.000459006241 -830.889110965038 -0.000047018901 -830.889116170958 -0.000005205920 -830.889116465052 -0.000000294094 -830.889114997787 0.000001467264 -830.889116848211 -0.000001850423 -830.889116903288 -0.000000055078 -830.889116949055 -0.000000045767 -830.889116963933 -0.000000014878 -830.889116965530 -0.000000001597 -830.889116965573 -0.000000000043 -830.889116965536 0.000000000037 -830.889116966 20 8.280048906030e+02 -4.141069944625e+03 1.384204222917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85490903e+00 2.46348693e-01 2.44805607e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.044522474 -0.050084620 0.021238723 0.054046445 0.045098171 -0.037171878 -0.021061987 -0.002242366 -0.023203711 0.064017813 0.021979598 0.017515700 -0.006304455 0.005914663 0.000244133 0.007711685 0.003618705 0.000157712 0.029535333 -0.069466205 0.064768352 -0.039911913 0.081029283 -0.077631301 -0.002851077 -0.002641326 -0.012413584 -0.005347486 -0.010709556 -0.002242598 -0.001849071 0.001449929 0.021676703 -0.038132067 0.053387602 -0.016733126 -0.042683971 -0.025273370 0.029017022 -0.002859716 -0.007095832 0.015498401 0.002273848 -0.023326756 0.020439277 -0.038777521 -0.014417421 -0.005813132 0.003577404 -0.008374456 0.008876244 0.004139777 0.001852878 -0.001138950 0.001750871 0.001663916 -0.001110377 -0.002448451 -0.000106623 -0.006419516 -0.001618472 -0.000403993 -0.003421377 0.001181332 -0.005031652 0.008129979 0.004372174 0.001263323 -0.010685619 -0.003916765 -0.007295332 0.001422406 -0.009515478 0.008682415 -0.007291690 0.003312933 -0.003261574 -0.005552132 -0.004357468 0.004736704 -0.003800351 0.001193810 -0.000946105 0.005644689 0.081029283 0.025350502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.912310276751 -830.912325199329 -0.000014922578 -830.912324778435 0.000000420893 -830.912325302993 -0.000000524558 -830.912325318494 -0.000000015501 -830.912325345489 -0.000000026994 -830.912325347085 -0.000000001596 -830.912325347233 -0.000000000148 -830.912325347248 -0.000000000015 -830.912325347265 -0.000000000017 -830.912325347 10 8.271678459436e+02 -4.110829410250e+03 1.369642304523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816330 -18.777397 -18.770529 -18.732369 -14.179949 -14.139084 -14.022292 -13.973814 -10.042692 -10.021661 -9.993295 -9.985515 -9.953025 -9.941581 -9.929127 -9.916033 -1.072613 -1.022481 -0.971379 -0.943893 -0.941376 -0.844713 -0.825176 -0.808639 -0.734662 -0.692425 -0.652492 -0.600611 -0.573546 -0.552231 -0.529124 -0.520555 -0.486589 -0.473980 -0.463057 -0.460486 -0.432997 -0.428260 -0.425370 -0.419286 -0.414152 -0.409872 -0.403705 -0.390605 -0.378185 -0.365617 -0.358695 -0.346059 -0.340400 -0.336229 -0.326914 -0.314917 -0.304777 -0.279183 -0.246863 -0.243664 -0.237129 -0.213501 -0.207677 -0.183193 -0.143946 -0.118406 -0.054680 -0.024236 -0.016939 0.033556 0.063797 0.070123 0.085812 0.093771 0.104825 0.109851 0.116314 0.119950 0.129573 0.134312 0.144211 0.147916 0.154350 0.161003 0.169150 0.171762 0.177268 0.184730 0.195672 0.208001 0.226698 0.231082 0.239052 0.255246 0.263979 0.282702 0.294584 0.300621 0.307775 0.315425 0.321341 0.323750 0.338059 0.343564 0.354037 0.364678 0.373532 0.380599 0.389092 0.398942 0.412624 0.424230 0.434453 0.438067 0.452309 0.460027 0.466316 0.474090 0.487793 0.500148 0.511102 0.512676 0.546581 0.558764 0.575075 0.581618 0.593847 0.606194 0.615365 0.638637 0.663413 0.670776 0.682619 0.713576 0.727217 0.748240 0.771002 0.786406 0.793704 0.811862 0.816389 0.825169 0.837213 0.849271 0.875128 0.896051 0.913442 0.944521 0.953872 0.962733 0.983409 1.008892 1.034513 1.041607 1.072755 1.099606 1.110459 1.115098 1.141603 1.161378 1.216415 1.239767 1.271594 1.302910 1.335412 1.389472 1.455526 1.467239 1.566943 1.658902 1.684883 1.721587 22.338139 22.360758 22.441998 22.542900 22.579328 22.592780 22.623553 22.650681 31.193683 31.466734 31.490599 31.508219 41.436762 41.519027 41.532061 41.564871 29.116307 29.117288 29.117203 29.117881 22.041096 22.048186 22.044889 22.049102 15.958046 15.957662 15.957164 15.955217 15.956696 15.958630 15.956161 15.957469 2.437899 2.510040 2.584916 2.448470 2.836793 2.124019 2.038310 1.773369 1.510741 1.667265 1.677128 1.740649 1.779902 1.580285 1.466779 1.451196 1.442005 1.558516 1.389234 1.580455 1.709513 1.507256 1.768591 1.990795 1.532809 1.407081 1.852144 1.591089 1.947844 1.669049 1.564825 1.595343 2.137340 1.823448 1.570183 1.471721 1.514397 2.401880 2.320254 1.749875 2.305577 2.163574 2.293370 1.788999 2.233533 2.170646 2.298729 2.123767 2.082891 1.566649 1.475889 1.307712 1.162631 2.029098 1.345989 1.549993 1.260283 1.652728 1.345665 1.552125 1.569850 1.588484 1.861672 1.502483 1.498000 1.545812 1.464254 1.511357 1.494907 1.720572 1.902028 1.719699 1.455494 1.418986 1.766987 1.571933 1.551453 1.662801 1.657692 1.656583 1.479804 2.255646 1.865533 1.626501 1.613138 2.472641 1.716347 1.874869 2.404171 2.575082 2.326911 2.577409 2.107477 2.384722 1.906150 1.768953 2.581855 2.239740 2.717576 2.221090 3.069585 2.418563 2.203002 2.360391 2.323210 2.232975 1.988341 2.527958 2.191430 2.335360 2.163946 2.191840 2.373719 2.581658 3.162495 2.584150 2.609440 2.573657 2.803799 2.978076 2.618276 2.962372 2.699075 2.881528 2.891497 2.863328 2.948713 2.851167 3.131486 2.933856 2.984080 2.790941 3.038535 2.909260 2.936487 2.775729 2.664470 2.822305 2.873594 2.778839 2.954793 2.957780 3.184849 3.797331 2.935774 3.343926 3.626724 3.313549 4.780975 5.142154 5.177307 5.128499 57.414779 57.405993 57.407242 57.398486 57.386560 57.396568 57.391325 57.380249 80.079775 80.059050 80.072068 80.073916 105.855351 105.843960 105.843376 105.843795 8.271678459436D+02 PT3968.900S 2017-10-25T21:29:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.237312 -0.239229 -0.415824 -0.207434 -0.538182 -0.381483 0.089642 0.045012 -0.256206 -0.421674 -0.536570 0.173282 0.238299 -0.462965 -0.396945 0.200202 0.261950 0.245455 0.234723 0.263028 0.220465 0.275014 0.266878 0.373540 0.287685 0.255363 0.279619 0.383666 0.00000 -14.13908 -14.02229 -13.97381 -10.04269 -10.02166 -9.99330 -9.98551 -9.95302 -9.94158 -9.92913 -9.91603 -1.07261 -1.02248 -0.97138 -0.94389 -0.94138 -0.84471 -0.82518 -0.80864 -0.73466 -0.69242 -0.65249 -0.60061 -0.57355 -0.55223 -0.52912 -0.52056 -0.48659 -0.47398 -0.46306 -0.46049 -0.43300 -0.42826 -0.42537 -0.41929 -0.41415 -0.40987 -0.40370 -0.39061 -0.37819 -0.36562 -0.35869 -0.34606 -0.34040 -0.33623 -0.32691 -0.31492 -0.30478 -0.27918 -0.24686 -0.24366 -0.23713 -0.21350 -0.20768 -0.18319 -0.14395 -0.11841 -0.05468 -0.02424 -0.01694 0.03356 0.06380 0.07012 0.08581 0.09377 0.10483 0.10985 0.11631 0.11995 0.12957 0.13431 0.14421 0.14792 0.15435 0.16100 0.16915 0.17176 0.17727 0.18473 0.19567 0.20800 0.22670 0.23108 0.23905 0.25525 0.26398 0.28270 0.29458 0.30062 0.30778 0.31543 0.32134 0.32375 0.33806 0.34356 0.35404 0.36468 0.37353 0.38060 0.38909 0.39894 0.41262 0.42423 0.43445 0.43807 0.45231 0.46003 0.46632 0.47409 0.48779 0.50015 0.51110 0.51268 0.54658 0.55876 0.57507 0.58162 0.59385 0.60619 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13251 0.85921 0.97102 0.85488 1.12781 1.18758 1.06396 0.34207 0.37109 0.37222 1.13250 0.85922 0.96733 0.87940 1.18202 1.10418 1.09184 0.35002 0.36280 0.35676 1.13239 0.85936 0.95771 0.88246 1.20396 1.23072 1.00571 0.43483 0.47042 0.22279 1.13255 0.85915 0.97829 0.85130 1.05725 1.03258 1.28286 0.29320 0.30318 0.44744 1.15937 0.83106 0.83784 0.78850 1.17022 0.94107 0.95142 0.47929 0.22627 0.17051 1.15915 0.83114 0.82310 0.71671 1.00670 0.97486 1.13623 0.22083 0.10080 0.40540 1.15954 0.83061 0.90034 0.51133 0.96503 1.01834 1.01511 0.26546 0.11968 0.14088 1.16062 0.82941 0.97084 0.86085 0.70966 0.95616 0.95519 0.15263 0.18627 0.19044 1.17435 0.81408 0.72740 0.60855 0.86390 0.84041 0.89048 0.07605 0.10773 0.16557 1.17434 0.81415 0.72898 0.62188 0.88865 0.85572 0.89911 0.15900 0.11844 0.13753 1.17425 0.81419 0.72348 0.67682 0.93694 0.86284 0.88221 0.20928 0.09480 0.14028 1.17459 0.81404 0.79024 0.26395 0.86878 0.84125 0.75681 0.08213 0.06914 0.14223 1.17466 0.81394 0.79619 0.31558 0.86462 0.80552 0.78750 0.01154 0.08092 0.09225 1.17422 0.81427 0.73217 0.65314 0.82613 0.95070 0.89989 0.08386 0.15754 0.14925 1.17418 0.81441 0.74833 0.45236 0.91571 0.86837 0.87847 0.11650 0.18327 0.20112 1.17472 0.81400 0.81656 0.22593 0.82062 0.78008 0.81279 0.12453 0.14037 0.08497 0.51641 0.22134 0.51016 0.24564 0.51076 0.25393 0.50770 0.23267 0.51220 0.27273 0.49489 0.21916 0.50209 0.22636 0.47000 0.15920 0.49539 0.21725 0.50700 0.23600 0.50289 0.21757 0.47262 0.14485 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.282352 -0.286083 -0.400344 -0.237797 -0.555540 -0.374926 0.073677 0.027928 -0.268530 -0.397800 -0.515087 0.196837 0.257282 -0.441156 -0.352726 0.205428 0.262254 0.244196 0.235308 0.259629 0.215070 0.285950 0.271552 0.370796 0.287357 0.257005 0.279544 0.382530 0.00000 -2.00978883e+00 5.95977564e-02 1.18440036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1084 0.1515 0.3010 5.1195 -92.0155 -107.4233 -87.7647 -0.3900 -14.9818 0.9329 3.7190 -11.6888 7.9698 -0.3900 -14.9818 0.9329 -157.4869 0.0734 10.0882 -23.4730 -25.3959 -13.3529 15.0548 3.7331 6.9908 -6.6724 -4023.9092 -1697.0140 -457.2776 -92.8256 -284.9867 -3.4288 83.5977 -117.7793 85.1296 -1142.5118 -675.0315 -347.4547 1.0735 -115.1394 74.0018 0 -830.9123253 4.884E-9 2.849E-5 2.7649902,-8.690312,5.9253218,-0.2899205,-11.1385797,0.6935791 C01 [X(C8H12N4O4)] -2.0097888 0.0595978 0.11844 @ 0.000021640 -0.000036130 0.000020687 0.000005311 0.000000177 -0.000008418 -0.000012763 0.000008453 0.000001189 0.000019397 0.000046445 0.000020793 0.000014268 0.000053792 0.000025570 0.000003535 0.000026770 0.000032630 0.000029809 -0.000078882 0.000100527 -0.000028757 0.000085510 -0.000096230 0.000013582 -0.000085462 -0.000021510 -0.000027417 0.000024223 0.000011100 0.000011388 -0.000024601 0.000038411 -0.000012661 0.000034752 -0.000034834 -0.000021499 0.000020294 0.000006651 -0.000010962 0.000002390 0.000008410 0.000002361 -0.000027055 -0.000023624 0.000001886 -0.000053311 -0.000012127 0.000006031 0.000007750 0.000001257 0.000013408 -0.000003622 -0.000012599 0.000000149 -0.000004540 -0.000006913 -0.000005752 0.000002122 -0.000013170 -0.000007998 -0.000001263 -0.000016393 0.000004881 0.000001919 -0.000014502 0.000001581 -0.000009859 -0.000006893 -0.000010302 -0.000005801 -0.000022292 -0.000003871 0.000003130 -0.000008179 -0.000000150 -0.000000227 0.000012764 -0.000006207 0.000005321 -0.000003268 -0.000000889 0.000007703 0.000020963 216.1099999999999 AuxInfo=1/0/N:11,10,15,14,13,9,16,12,5,8,6,7,2,3,4,1/CRV:3.3,5.3,7.3,8.3,10.1,12.2,13.1,15.1,16.1/rA:28O1O1OO1NNN2N1CCCC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5;s9;s10;s1s6s9;s2s11;s6;s7s13;s3s4s14;s9;s10;s10;s11;s11;s5;s5;s6;s14;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000188278 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H12N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1099999999999 0 1 AuxInfo=1/0/N:11,10,15,14,13,9,16,12,5,8,6,7,2,3,4,1/CRV:3.3,5.3,7.3,8.3,10.1,12.2,13.1,15.1,16.1/rA:28O1O1OO1NNN2N1CCCC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5;s9;s10;s1s6s9;s2s11;s6;s7s13;s3s4s14;s9;s10;s10;s11;s11;s5;s5;s6;s14;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26629.inp" -scrdir="/scratch/" chk=000188278-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 000188278 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 16 16 16 16 14 14 14 14 12 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 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 0 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 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| 0.000334 0.000078 0.142783 0.032477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.797564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.1069459084 184 432 184 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:11,10,15,14,13,9,16,12,5,8,6,7,2,3,4,1/CRV:3.3,5.3,7.3,8.3,10.1,12.2,13.1,15.1,16.1/rA:28O1O1OO1NNN2N1CCCC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5;s9;s10;s1s6s9;s2s11;s6;s7s13;s3s4s14;s9;s10;s10;s11;s11;s5;s5;s6;s14;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773709 0.000000 3.977911 4.664138 0.000000 4.924071 5.745881 2.322814 0.000000 2.842772 4.568616 5.156236 6.910469 0.000000 2.333892 2.903761 2.736568 3.683372 3.692917 0.000000 7.227402 2.799038 7.332038 8.442515 6.272494 5.655986 0.000000 8.088846 3.465545 7.685174 8.813410 7.091722 6.358555 1.175181 0.000000 2.467761 3.195664 4.456960 6.018538 1.475883 2.487892 5.182243 6.038573 0.000000 3.316152 3.227645 5.739373 6.997827 2.455821 3.317673 4.629476 5.671644 1.555481 0.000000 4.045024 2.456480 5.880892 6.778203 3.891900 3.281045 3.764616 4.860727 2.641796 1.559203 0.000000 1.273472 3.527288 3.502840 4.711943 2.505990 1.379825 6.019849 6.842347 1.555840 2.565423 3.138541 0.000000 4.909408 1.279578 5.683892 6.711830 4.463786 3.494726 2.413836 3.419894 3.145396 2.566209 1.527297 3.755790 0.000000 2.838949 4.025398 2.440864 2.459651 4.912444 1.455615 6.799857 7.430476 3.859599 4.643641 4.463130 2.471829 4.705124 0.000000 6.274082 2.403893 7.015721 8.075731 5.429158 4.952347 1.331117 2.503128 4.302787 3.489208 2.536502 5.145096 1.464663 6.152597 0.000000 3.867547 4.751641 1.396787 1.250275 5.679837 2.524968 7.511441 7.951017 4.785477 5.827316 5.726246 3.528157 5.688159 1.527556 7.083452 0.000000 3.296252 2.584045 4.172925 5.932326 2.103366 2.588322 4.538404 5.255229 1.104832 2.179570 2.888328 2.179910 2.810986 4.012210 3.895954 4.697459 0.000000 4.236044 3.641590 6.483829 7.926846 2.605192 4.254911 4.420274 5.442581 2.150557 1.105307 2.204991 3.494403 2.850603 5.643352 3.352076 6.728053 2.487863 0.000000 3.131593 4.199206 6.249814 7.334780 2.689970 3.764174 5.599545 6.685048 2.176386 1.107487 2.171145 2.801866 3.498515 4.908691 4.377624 6.207346 3.084455 1.779220 0.000000 3.606119 2.659959 5.425902 6.002968 4.243090 2.728605 4.471066 5.495869 2.906445 2.192902 1.105345 2.810177 2.140688 3.664784 3.343610 5.038860 3.267472 3.111415 2.504834 0.000000 4.873942 3.328104 6.967283 7.748398 4.636724 4.326513 3.924444 5.086851 3.565573 2.181017 1.104960 4.117295 2.174412 5.416865 2.601318 6.742791 3.879769 2.525097 2.463759 1.786587 0.000000 2.459928 5.265991 5.469094 7.026079 1.030718 3.951496 7.073974 7.956652 2.071460 2.814935 4.261811 2.603325 5.097536 4.989192 6.122115 5.845879 2.954707 3.125491 2.632893 4.455270 4.918237 0.000000 3.221398 4.902050 4.819966 6.783502 1.027537 3.932147 6.673871 7.365825 2.094389 3.352464 4.679676 2.897082 5.020869 5.067082 5.990997 5.565913 2.323779 3.449690 3.694836 4.991113 5.510004 1.681947 0.000000 3.237950 1.939559 3.013015 4.076968 3.946696 1.034104 4.731517 5.369034 2.592287 3.265924 2.964975 2.078922 2.749113 2.171590 4.163132 2.969777 2.313238 4.066839 3.964364 2.599765 4.037730 4.422671 4.170932 0.000000 2.335127 4.875831 3.015699 2.882424 4.887425 2.072058 7.615343 8.331109 4.051865 4.820566 4.845929 2.506737 5.378458 1.108648 6.838896 2.140524 4.459435 5.862896 4.846065 4.006906 5.725725 4.734665 5.084376 3.015635 0.000000 3.658303 4.088840 3.269956 2.636027 5.737880 2.133367 6.736176 7.359466 4.541702 5.037194 4.519072 3.254235 4.719820 1.105073 6.104181 2.127138 4.672024 6.062657 5.288618 3.583946 5.359651 5.820358 5.998183 2.545817 1.785289 0.000000 6.710666 3.392899 7.917251 8.943059 5.757261 5.675478 2.071509 3.191126 4.763524 3.652585 2.771095 5.690498 2.255993 6.885433 1.089971 7.937192 4.541837 3.356311 4.363744 3.672116 2.397676 6.365104 6.432078 4.998231 7.463839 6.817839 0.000000 4.884140 5.462661 0.996066 2.394109 5.988913 3.724609 8.040374 8.284639 5.383118 6.702134 6.840798 4.479379 6.551646 3.298568 7.834148 1.959769 5.030663 7.406333 7.229421 6.394411 7.929746 6.310822 5.543136 3.933603 3.818602 4.019991 8.774513 0.000000 C8H12N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:11,10,15,14,13,9,16,12,5,8,6,7,2,3,4,1/CRV:3.3,5.3,7.3,8.3,10.1,12.2,13.1,15.1,16.1/rA:28O1O1OO1NNN2N1CCCC3C3CC3C3HHHHHHHHHHHH/rB:;;;;;;s7;s5;s9;s10;s1s6s9;s2s11;s6;s7s13;s3s4s14;s9;s10;s10;s11;s11;s5;s5;s6;s14;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6478470 0.2822692 0.2221922 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= 7260 NPrTT= 37500 LenC2= 6473 LenP2D= 21407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.63D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -830.479424641003 -828.772239913697 1.707184727306 -828.718411328368 0.053828585329 -829.387397217063 -0.668985888694 -830.812490202677 -1.425092985615 -830.822963808273 -0.010473605596 -830.896821232880 -0.073857424607 -830.904908651442 -0.008087418561 -830.911458066677 -0.006549415236 -830.911983517635 -0.000525450957 -830.912027106605 -0.000043588970 -830.912058033429 -0.000030926824 -830.912369398101 -0.000311364671 -830.912358172709 0.000011225392 -830.912370425937 -0.000012253228 -830.912370840558 -0.000000414621 -830.912370946421 -0.000000105864 -830.912371000178 -0.000000053756 -830.912371003700 -0.000000003522 -830.912371004004 -0.000000000304 -830.912371004101 -0.000000000098 -830.912371004088 0.000000000013 -830.912371004 22 8.271676386271e+02 -4.110829315758e+03 1.369642360218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 3.32D+02 1.21D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 2.72D+02 4.02D+00. 84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 1.01D+00 1.22D-01. 84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 7.92D-04 3.42D-03. 62 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 1.51D-07 4.41D-05. 9 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 1.96D-11 5.18D-07. 2 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 2.33D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.679 12.860 144.298 -11.532 -11.767 105.074 278.945 53.459 301.833 -53.663 -57.321 202.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1476.100S 2017-10-25T21:35:24.000+02:00 -18.81633 -18.77739 -18.77052 -18.73237 -14.17995 -14.13908 -14.02230 -13.97382 -10.04269 -10.02166 -9.99330 -9.98551 -9.95303 -9.94159 -9.92913 -9.91605 -1.07261 -1.02248 -0.97137 -0.94389 -0.94137 -0.84471 -0.82517 -0.80864 -0.73466 -0.69243 -0.65249 -0.60061 -0.57355 -0.55223 -0.52912 -0.52055 -0.48659 -0.47398 -0.46306 -0.46049 -0.43300 -0.42826 -0.42537 -0.41929 -0.41415 -0.40987 -0.40371 -0.39061 -0.37818 -0.36562 -0.35870 -0.34606 -0.34040 -0.33623 -0.32691 -0.31492 -0.30478 -0.27918 -0.24686 -0.24366 -0.23713 -0.21350 -0.20767 -0.18320 -0.14394 -0.11840 -0.05467 -0.02424 -0.01694 0.03355 0.06379 0.07012 0.08582 0.09377 0.10482 0.10984 0.11631 0.11995 0.12957 0.13431 0.14423 0.14791 0.15435 0.16100 0.16917 0.17177 0.17725 0.18472 0.19568 0.20800 0.22670 0.23109 0.23908 0.25525 0.26399 0.28273 0.29461 0.30063 0.30784 0.31540 0.32134 0.32375 0.33808 0.34357 0.35404 0.36468 0.37352 0.38060 0.38910 0.39894 0.41261 0.42423 0.43445 0.43806 0.45230 0.46004 0.46632 0.47408 0.48781 0.50016 0.51109 0.51269 0.54660 0.55878 0.57507 0.58161 0.59386 0.60619 0.61537 0.63862 0.66343 0.67078 0.68261 0.71358 0.72721 0.74824 0.77103 0.78640 0.79371 0.81185 0.81637 0.82517 0.83722 0.84928 0.87512 0.89605 0.91343 0.94452 0.95387 0.96273 0.98340 1.00889 1.03450 1.04161 1.07275 1.09962 1.11046 1.11510 1.14160 1.16138 1.21641 1.23977 1.27161 1.30292 1.33540 1.38948 1.45553 1.46724 1.56697 1.65891 1.68488 1.72158 22.33814 22.36076 22.44199 22.54290 22.57932 22.59277 22.62354 22.65067 31.19369 31.46674 31.49059 31.50821 41.43677 41.51903 41.53207 41.56487 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N N N N C C C C C C C C H H H H H H H H H H H H -0.282417 -0.286090 -0.400380 -0.237854 -0.555541 -0.374908 0.073675 0.027925 -0.268864 -0.397812 -0.515006 0.197075 0.257341 -0.441250 -0.352778 0.205554 0.262357 0.244228 0.235334 0.259598 0.215055 0.285960 0.271561 0.370787 0.287369 0.257020 0.279533 0.382528 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N N N C C C C C C C C -0.282417 -0.286090 -0.017852 -0.237854 0.001980 -0.004121 0.073675 0.027925 -0.006506 0.081750 -0.040353 0.197075 0.257341 0.103139 -0.073245 0.205554 0.00000 -2.00696159e+00 4.64434121e-02 -1.61469114e-01 1.56679183e+02 1.28596759e+01 1.44297976e+02 -1.15317308e+01 -1.17673314e+01 1.05073985e+02 -2.8057 -0.0012 -0.0008 -0.0006 3.5983 12.1242 23.6439 27.9995 36.4110 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5363 27.8149 36.2372 49.1338 76.5938 83.7939 95.9808 111.5064 143.0070 171.3009 206.9442 215.8837 254.2645 274.1061 311.3744 330.8625 342.2681 361.7196 434.0549 464.2513 483.9683 529.2636 541.1125 576.8932 592.3807 603.4877 645.8656 661.6691 706.5954 731.8790 765.3060 792.9736 813.3805 827.8262 869.4179 883.4184 951.9060 995.7463 1027.3597 1037.1358 1071.3996 1089.7928 1110.5166 1129.4717 1153.7330 1163.0870 1202.3005 1226.9700 1252.9578 1261.9492 1289.4366 1312.7857 1315.8352 1336.6658 1336.9295 1378.1706 1390.0755 1435.0522 1458.9093 1460.9424 1531.7369 1547.9897 1619.2844 1656.4033 1658.0229 2058.1156 2991.1792 2994.6486 3008.3252 3033.6055 3056.5259 3061.9780 3075.1813 3202.4874 3336.7904 3410.7889 3513.6944 3532.4403 6.6237 9.9645 8.0644 6.4397 7.4122 6.7168 5.5103 5.1425 4.7597 5.9840 2.2456 1.9760 1.9380 5.3551 4.5706 3.9396 3.8938 3.0431 7.2943 2.9435 2.4417 5.7983 4.4965 1.7779 2.6765 2.3159 3.0057 1.6824 4.3018 3.4514 1.7002 3.5812 2.2512 1.4509 2.3801 3.7044 2.2474 2.3868 2.5643 2.9948 3.2802 2.3186 2.2751 2.1606 1.5709 1.7162 1.4393 1.8074 1.2446 1.5383 1.3516 2.0246 1.6114 1.3965 1.3236 2.1716 1.5313 1.0823 1.0863 1.1055 2.6882 3.1428 4.0798 1.1571 5.9947 13.1162 1.0607 1.0606 1.0597 1.0855 1.0990 1.1021 1.1027 1.0905 1.0837 1.0461 1.0639 1.0941 0.0022 0.0045 0.0062 0.0092 0.0256 0.0278 0.0299 0.0377 0.0574 0.1035 0.0567 0.0543 0.0738 0.2371 0.2611 0.2541 0.2688 0.2346 0.8097 0.3738 0.3370 0.9570 0.7757 0.3486 0.5534 0.4969 0.7387 0.4340 1.2654 1.0892 0.5867 1.3268 0.8775 0.5858 1.0600 1.7033 1.1998 1.3943 1.5946 1.8979 2.2185 1.6224 1.6531 1.6240 1.2320 1.3678 1.2258 1.6032 1.1512 1.4434 1.3240 2.0557 1.6438 1.4700 1.3938 2.4301 1.7433 1.3133 1.3623 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