Gaussian 09 GINC-KIMIK2033 CBGUSER 000263538 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12589999999994 0 1 AuxInfo=1/0/N:9,15,13,14,11,12,6,10,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:26O1O1NNNCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s3s4;s6;s5;s10;s10;s11;s12;s13s14;s6;s4;s9;s9;s9;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26021.inp" -scrdir="/scratch/" chk=000263538.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 000263538 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 5 5 6 6 6 9 9 9 10 10 11 11 12 12 13 13 14 14 15 7 8 5 7 8 6 8 17 10 21 7 9 16 18 19 20 11 12 13 22 14 23 15 24 15 25 26 1.1987 1.2066 1.4103 1.43 1.4544 1.4942 1.4129 1.0148 1.4615 1.0419 1.5569 1.5186 1.1234 1.1023 1.0985 1.0977 1.4044 1.4047 1.3971 1.0891 1.3958 1.0944 1.3989 1.0894 1.3996 1.0895 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 10 4 4 4 7 7 9 1 1 3 2 2 3 6 6 6 18 18 19 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 8 8 17 17 10 21 21 7 9 16 9 16 16 3 6 6 3 4 4 18 19 20 19 20 20 11 12 12 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26 123.2223 124.1607 112.6001 111.2183 119.3762 120.7347 112.6429 108.4838 111.0693 104.0451 113.5948 108.2812 110.6229 108.9679 111.0243 127.3543 127.5651 105.0698 125.3902 128.1654 106.2849 110.7962 112.7275 111.7895 106.7498 106.968 107.4966 121.1359 117.8539 120.8169 119.2155 120.7349 120.0492 119.2253 119.7344 121.0296 120.3034 119.7061 119.9899 120.3295 119.7082 119.9613 120.1043 119.9528 119.9428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 5 5 8 8 5 5 7 7 8 8 8 17 17 17 6 6 17 17 3 3 21 21 4 4 9 9 16 16 4 4 4 7 7 7 16 16 16 5 5 12 12 5 5 11 11 10 10 22 22 10 10 23 23 11 11 24 24 12 12 25 25 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 21 10 21 1 6 1 6 2 4 2 4 7 9 16 7 9 16 2 3 2 3 11 12 11 12 1 3 1 3 1 3 18 19 20 18 19 20 18 19 20 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 -89.343 147.2797 92.2613 -31.1159 4.0191 -177.1089 -177.4189 1.4532 -3.7404 171.9746 177.7134 -6.5717 -8.229 112.1328 -124.0465 -156.1886 -35.8268 87.9938 -175.2688 9.1745 -27.806 156.6374 -111.4856 73.5273 10.4407 -164.5465 -177.2264 3.9047 60.43 -118.4389 -61.8924 119.2387 -174.1133 -54.5547 66.6762 -57.5406 62.0179 -176.7512 63.5708 -176.8706 -55.6397 -173.9722 6.2472 0.8667 -178.9138 174.4901 -4.3355 -0.5138 -179.3394 -0.7241 179.5805 179.058 -0.6373 0.0155 -179.6312 178.8253 -0.8213 0.2377 -179.8234 179.9322 -0.1289 0.1218 -179.8171 179.7675 -0.1713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5854 LenP2D= 19985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.84D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00335 0.00456 0.00518 0.00539 0.01101 0.01163 0.01423 0.01884 0.02037 0.02066 0.02098 0.02104 0.02116 0.02117 0.02135 0.02163 0.02634 0.04583 0.04710 0.05328 0.05678 0.05841 0.06850 0.14102 0.15150 0.15725 0.15960 0.15991 0.16000 0.16002 0.16008 0.16017 0.16053 0.16218 0.20292 0.21922 0.22000 0.22241 0.23100 0.23678 0.24211 0.24978 0.25386 0.26733 0.28885 0.30297 0.31432 0.31809 0.33445 0.33861 0.33986 0.34573 0.34877 0.34893 0.34931 0.35044 0.35384 0.37641 0.39033 0.41085 0.41196 0.41598 0.42154 0.44493 0.45316 0.45652 0.45845 0.46388 0.50806 0.87265 1.02401 RFO step: Lambda=-1.51508427D-07. 1 2 3 0.00108682 0.00000184 0.00000000 0.00000619 0.00000615 0.00000615 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 D59 D60 D61 D62 D63 D64 D65 2.35828 2.35968 2.61282 2.67087 2.75935 2.78753 2.61486 1.92420 2.67831 1.92885 2.92571 2.91608 2.09451 2.08503 2.08550 2.08693 2.68436 2.68020 2.66282 2.07334 2.66649 2.06854 2.67411 2.07085 2.67118 2.07112 2.06868 2.17662 2.14181 1.96462 1.99281 2.17238 2.11783 2.12189 2.02008 2.08032 1.78918 1.99727 1.93350 1.94996 1.87977 1.90862 2.22549 2.21036 1.84729 2.18727 2.26501 1.83075 1.90735 1.93347 1.93316 1.89716 1.89601 1.89595 2.06573 2.12858 2.08855 2.09389 2.09309 2.09620 2.08883 2.09938 2.09497 2.10632 2.08154 2.09531 2.11138 2.07911 2.09269 2.07739 2.10265 2.10315 -1.66302 1.84961 1.45943 -1.31112 -0.02391 3.10897 3.13513 -0.01519 0.04851 -3.11065 -3.11013 0.01390 -0.00207 2.11240 -2.00342 3.12002 -1.04868 1.11868 3.11634 -0.00661 -0.00644 -3.12938 -2.95130 0.21740 -0.19316 2.97554 -3.14003 0.01019 0.99651 -2.13646 -1.09985 2.05037 -3.01893 -0.92909 1.17604 -0.99565 1.09419 -3.08387 1.08370 -3.10965 -1.00452 -3.11674 0.02659 -0.00162 -3.14147 3.11843 -0.01855 0.00428 -3.13270 -0.00185 -3.13988 3.13800 -0.00004 -0.00356 3.13997 3.13343 -0.00622 0.00259 -3.13922 3.14060 -0.00121 0.00012 -3.14125 3.13977 -0.00161 0.00004 0.00000 0.00011 -0.00003 -0.00004 0.00000 0.00006 0.00005 0.00013 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00005 -0.00009 0.00005 0.00000 -0.00001 0.00003 -0.00010 -0.00002 -0.00001 -0.00005 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00003 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00017 -0.00019 0.00004 0.00002 -0.00003 -0.00001 0.00023 -0.00004 -0.00008 0.00000 -0.00001 -0.00002 0.00005 -0.00007 0.00004 -0.00009 0.00009 -0.00001 -0.00004 0.00010 -0.00005 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00011 0.00011 -0.00001 0.00003 0.00001 -0.00005 -0.00002 0.00010 -0.00008 -0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00038 -0.00032 0.00141 0.00071 0.00086 0.00036 -0.00008 -0.00057 -0.00074 -0.00017 0.00018 0.00075 0.00030 0.00035 0.00039 -0.00107 -0.00102 -0.00099 -0.00003 -0.00063 0.00130 0.00069 0.00058 0.00076 0.00132 0.00150 -0.00032 0.00017 -0.00033 0.00016 -0.00036 0.00012 -0.00004 -0.00004 -0.00006 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00007 0.00011 0.00021 -0.00006 0.00005 -0.00006 0.00018 0.00012 0.00036 -0.00005 0.00001 -0.00015 -0.00009 -0.00007 -0.00005 -0.00031 -0.00028 0.00009 0.00003 0.00003 -0.00004 -0.00003 0.00004 -0.00006 0.00001 -0.00001 -0.00006 0.00004 0.00002 -0.00002 -0.00001 0.00015 0.00006 0.00020 -0.00003 0.00004 -0.00009 -0.00002 -0.00001 0.00001 0.00003 0.00005 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00006 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00003 -0.00006 -0.00008 -0.00012 0.00019 0.00026 0.00037 0.00055 0.00003 -0.00007 -0.00012 0.00018 -0.00007 0.00006 -0.00020 0.00016 0.00004 0.00004 -0.00011 0.00007 0.00002 0.00000 0.00006 -0.00003 -0.00003 -0.00002 0.00014 -0.00013 0.00000 -0.00003 -0.00005 0.00007 0.00003 -0.00014 0.00011 0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00006 0.00003 -0.00003 0.00000 0.00159 -0.00199 0.00118 -0.00240 -0.00025 -0.00042 0.00012 -0.00005 0.00058 0.00070 0.00022 0.00034 0.00048 0.00068 0.00060 -0.00021 -0.00002 -0.00009 -0.00038 -0.00052 0.00029 0.00016 -0.00177 -0.00235 0.00189 0.00131 -0.00041 -0.00024 -0.00043 -0.00026 -0.00056 -0.00039 0.00039 0.00036 0.00037 0.00050 0.00047 0.00048 0.00055 0.00053 0.00054 -0.00055 -0.00051 0.00002 0.00005 0.00045 0.00016 -0.00014 -0.00043 0.00020 0.00002 0.00017 -0.00002 0.00005 0.00014 0.00034 0.00043 -0.00029 -0.00015 -0.00011 0.00003 0.00016 0.00002 0.00007 -0.00007 0.00002 -0.00010 -0.00001 -0.00007 0.00003 0.00000 0.00014 0.00009 0.00010 -0.00004 0.00003 -0.00014 -0.00002 0.00000 0.00003 0.00004 0.00007 -0.00003 -0.00001 0.00003 0.00006 -0.00004 0.00008 0.00002 -0.00001 0.00002 0.00001 0.00019 -0.00016 -0.00002 -0.00007 -0.00015 0.00018 0.00052 0.00038 0.00052 0.00002 -0.00008 -0.00014 0.00022 -0.00014 0.00010 -0.00029 0.00025 0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00010 -0.00001 -0.00004 -0.00005 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00000 0.00197 -0.00231 0.00259 -0.00169 0.00060 -0.00006 0.00004 -0.00062 -0.00016 0.00053 0.00040 0.00109 0.00078 0.00103 0.00099 -0.00128 -0.00104 -0.00108 -0.00041 -0.00115 0.00159 0.00085 -0.00118 -0.00159 0.00321 0.00280 -0.00072 -0.00006 -0.00076 -0.00010 -0.00092 -0.00026 0.00034 0.00033 0.00031 0.00047 0.00046 0.00045 0.00050 0.00049 0.00047 -0.00044 -0.00030 -0.00004 0.00010 0.00039 0.00035 -0.00002 -0.00007 0.00015 0.00004 0.00001 -0.00011 -0.00002 0.00010 0.00002 0.00014 -0.00020 -0.00012 -0.00008 0.00000 0.00013 0.00006 0.00001 -0.00006 2.35830 2.35958 2.61281 2.67080 2.75938 2.78752 2.61500 1.92429 2.67840 1.92880 2.92574 2.91594 2.09449 2.08503 2.08553 2.08697 2.68443 2.68017 2.66281 2.07337 2.66656 2.06850 2.67418 2.07087 2.67116 2.07114 2.06869 2.17681 2.14165 1.96460 1.99274 2.17223 2.11801 2.12241 2.02046 2.08084 1.78920 1.99719 1.93336 1.95019 1.87963 1.90872 2.22520 2.21061 1.84733 2.18726 2.26501 1.83077 1.90738 1.93345 1.93325 1.89715 1.89597 1.89590 2.06577 2.12857 2.08854 2.09390 2.09306 2.09623 2.08884 2.09933 2.09500 2.10632 2.08151 2.09535 2.11138 2.07907 2.09274 2.07738 2.10266 2.10315 -1.66106 1.84730 1.46202 -1.31281 -0.02330 3.10891 3.13517 -0.01581 0.04835 -3.11012 -3.10973 0.01499 -0.00129 2.11343 -2.00243 3.11874 -1.04972 1.11760 3.11593 -0.00775 -0.00485 -3.12853 -2.95248 0.21581 -0.18995 2.97834 -3.14075 0.01012 0.99575 -2.13656 -1.10077 2.05010 -3.01859 -0.92876 1.17635 -0.99517 1.09465 -3.08342 1.08420 -3.10916 -1.00405 -3.11719 0.02629 -0.00166 -3.14137 3.11882 -0.01821 0.00426 -3.13276 -0.00169 -3.13985 3.13801 -0.00015 -0.00358 3.14007 3.13346 -0.00608 0.00240 -3.13934 3.14053 -0.00121 0.00025 -3.14119 3.13978 -0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000023 0.004450 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.048313e-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 3 4 4 4 5 5 6 6 6 9 9 9 10 10 11 11 12 12 13 13 14 14 15 7 8 5 7 8 6 8 17 10 21 7 9 16 18 19 20 11 12 13 22 14 23 15 24 15 25 26 1.2479 1.2487 1.3826 1.4134 1.4602 1.4751 1.3837 1.0182 1.4173 1.0207 1.5482 1.5431 1.1084 1.1034 1.1036 1.1044 1.4205 1.4183 1.4091 1.0972 1.411 1.0946 1.4151 1.0958 1.4135 1.096 1.0947 -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 = 0.0001|-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 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 5 5 7 6 6 8 3 3 10 4 4 4 7 7 9 1 1 3 2 2 3 6 6 6 18 18 19 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 8 8 8 17 17 10 21 21 7 9 16 9 16 16 3 6 6 3 4 4 18 19 20 19 20 20 11 12 12 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26 124.7109 122.7167 112.5646 114.1795 124.4681 121.3427 121.5752 115.7422 119.1936 102.5124 114.4353 110.7814 111.7248 107.7028 109.356 127.5114 126.6443 105.8422 125.3211 129.7755 104.8943 109.2834 110.7799 110.7616 108.6993 108.6332 108.6299 118.3577 121.9588 119.6654 119.9711 119.9253 120.1035 119.6809 120.2854 120.0332 120.6835 119.2636 120.0526 120.9731 119.1245 119.9023 119.0255 120.4731 120.5014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 7 7 8 8 5 5 8 8 5 5 7 7 8 8 8 17 17 17 6 6 17 17 3 3 21 21 4 4 9 9 16 16 4 4 4 7 7 7 16 16 16 5 5 12 12 5 5 11 11 10 10 22 22 10 10 23 23 11 11 24 24 12 12 25 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 21 10 21 1 6 1 6 2 4 2 4 7 9 16 7 9 16 2 3 2 3 11 12 11 12 1 3 1 3 1 3 18 19 20 18 19 20 18 19 20 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 -95.2842 105.9751 83.619 -75.1218 -1.3697 178.1306 179.6296 -0.8701 2.7792 -178.2273 -178.1972 0.7964 -0.1188 121.0318 -114.7875 178.7642 -60.0852 64.0956 178.5529 -0.3786 -0.3689 -179.3004 -169.0969 12.4562 -11.0673 170.4858 -179.9103 0.5837 57.0956 -122.4104 -63.0166 117.4775 -172.972 -53.2328 67.3819 -57.0465 62.6926 -176.6926 62.0912 -178.1697 -57.5549 -178.5763 1.5236 -0.0927 -179.9927 178.6727 -1.063 0.2455 -179.4902 -0.1058 -179.9021 179.7941 -0.0023 -0.2039 179.907 179.5324 -0.3566 0.1486 -179.8639 179.9433 -0.0692 0.0071 -179.9804 179.8953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12589999999994 AuxInfo=1/0/N:9,15,13,14,11,12,6,10,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:26O1O1NNNCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s3s4;s6;s5;s10;s10;s11;s12;s13s14;s6;s4;s9;s9;s9;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.659713 0.000000 2.358367 2.367242 0.000000 3.574848 2.357766 2.294384 0.000000 2.939729 2.951665 1.410336 3.649497 0.000000 2.477210 3.572083 2.372045 1.494164 3.740865 0.000000 1.198715 3.551105 1.429993 2.405340 2.498771 1.556925 0.000000 3.555999 1.206574 1.454429 1.412919 2.531406 2.399375 2.399747 0.000000 3.091449 4.522478 3.444571 2.520916 4.733777 1.518579 2.528950 3.447071 0.000000 3.542342 3.599620 2.389986 4.478259 1.461483 4.521530 3.288083 3.343370 5.137381 0.000000 4.920925 3.786683 3.426643 5.247298 2.496196 5.589214 4.536351 3.960505 6.161662 1.404434 0.000000 3.241007 4.710356 3.065882 5.058593 2.455123 4.712359 3.393528 4.205050 5.019058 1.404740 2.442767 0.000000 5.811697 5.002638 4.631654 6.374773 3.763310 6.621607 5.570837 5.172415 6.956780 2.416517 1.397055 2.806064 0.000000 4.488472 5.724971 4.370620 6.216929 3.735638 5.901466 4.691356 5.356698 5.970749 2.415858 2.805786 1.395843 2.424781 0.000000 5.636322 5.850063 5.013562 6.796224 4.246137 6.756301 5.635969 5.766115 6.873752 2.788494 2.425036 2.424896 1.398871 1.399555 0.000000 2.849218 4.287117 3.119308 2.132487 4.406955 1.123366 2.196120 3.163152 2.189081 5.377176 6.497428 5.567736 7.593455 6.817202 7.733191 0.000000 4.474133 2.713678 3.227792 1.014835 4.545919 2.179463 3.335175 2.119396 2.735342 5.245655 5.870541 5.824477 6.924596 6.880654 7.373977 2.711057 0.000000 2.873986 5.420791 3.956389 3.468966 5.108494 2.170178 2.759828 4.286345 1.102265 5.450411 6.599765 5.071408 7.310548 5.973043 7.037424 2.559153 3.799403 0.000000 3.413266 4.325956 3.433791 2.783760 4.604101 2.191316 2.823363 3.391877 1.098529 4.715434 5.599494 4.556430 6.249356 5.335959 6.133361 3.122772 2.910147 1.766263 0.000000 4.110627 5.013673 4.325011 2.860038 5.677767 2.179144 3.500123 4.038638 1.097732 6.130527 7.074184 6.082080 7.875078 6.998509 7.841554 2.521236 2.713836 1.768120 1.771124 0.000000 3.853900 2.666504 2.001561 3.904897 1.041873 4.313743 3.281405 2.632209 5.439012 2.077554 2.580028 3.320729 3.958208 4.472487 4.726358 4.900855 4.737327 5.932010 5.328267 6.291133 0.000000 5.481365 3.373871 3.621927 5.235105 2.737444 5.834850 4.924911 3.852438 6.559990 2.173010 1.089094 3.431622 2.159092 3.894817 3.411360 6.691317 5.798661 7.127035 6.052188 7.389400 2.396421 0.000000 2.381764 5.029748 2.986628 4.896846 2.653815 4.247519 2.854700 4.286842 4.526208 2.167016 3.429733 1.094389 3.900264 2.172777 3.422764 4.985042 5.721922 4.388823 4.242569 5.621273 3.656651 4.330327 0.000000 6.860578 5.514228 5.513479 7.124309 4.645992 7.517658 6.547894 5.877906 7.852716 3.405069 2.155673 3.895448 1.089390 3.411612 2.160338 8.502072 7.594268 8.274129 7.100020 8.717517 4.662649 2.482285 4.989646 0.000000 4.780406 6.648967 5.122273 6.874616 4.606530 6.365394 5.181781 6.166563 6.248961 3.404634 3.895286 2.154705 3.411417 1.089508 2.160746 7.241175 7.526083 6.076065 5.625267 7.271369 5.426728 4.984313 2.499973 4.310303 0.000000 6.594946 6.838086 6.078210 7.786474 5.334175 7.727992 6.646093 6.789486 7.722153 3.877019 3.409931 3.409484 2.159229 2.159738 1.088528 8.723208 8.312955 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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 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 -18.76975 -18.76365 -14.07950 -14.05178 -14.04090 -10.04691 -10.02615 -9.97475 -9.94377 -9.91328 -9.90751 -9.90654 -9.90468 -9.90295 -9.90024 -1.02036 -1.00215 -0.93765 -0.88472 -0.79732 -0.76127 -0.71872 -0.68280 -0.67267 -0.61531 -0.59578 -0.56567 -0.55304 -0.53072 -0.48945 -0.48451 -0.47127 -0.45719 -0.43390 -0.41718 -0.40570 -0.39687 -0.39178 -0.38556 -0.38103 -0.37778 -0.36963 -0.35550 -0.34556 -0.33575 -0.31975 -0.30707 -0.28189 -0.26014 -0.24341 -0.23577 -0.23102 -0.22689 -0.19795 -0.05544 -0.03855 -0.03702 -0.00415 0.04196 0.06069 0.08530 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0.26501 -0.43824 -0.49634 -0.18416 0.21778 0.10633 0.30489 0.23808 0.21934 0.18065 0.60193 0.21648 -0.09678 0.47905 0.30781 -0.46111 -0.15272 -0.25503 0.74820 -0.33907 0.68209 -0.30696 -0.19646 0.31310 0.26698 0.43285 -0.64143 0.60595 -0.40803 1.91412 -0.45438 -0.84646 1.95815 0.23875 0.19779 -0.00142 -0.21656 0.19943 0.49405 -0.08432 -0.16985 -0.07033 -0.11480 -0.03509 -0.34412 0.11423 0.32397 -1.39980 0.21893 -0.66621 -2.30156 -0.93998 1.57886 -2.09661 0.98792 0.43546 -0.03804 -0.04056 0.19585 0.36113 0.21231 0.20098 -0.07859 0.11430 0.16985 0.37023 0.14554 -0.09371 -0.09260 -0.98685 -0.46258 0.18615 -0.05370 0.10402 -0.72954 0.26170 0.07417 0.70219 -0.06201 -1.33453 -2.14970 0.33773 -1.97050 0.16256 2.47412 1.63812 0.48506 -0.33421 -1.33001 -1.63493 -0.11870 -0.02132 -0.08033 0.03494 -0.00060 0.08200 -0.11940 -0.00121 0.00377 0.00886 -0.00854 0.03977 -0.00235 0.03052 -0.03978 -0.00555 0.01365 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13244 0.85921 0.97497 0.82825 1.24439 1.09397 1.07673 0.39261 0.20404 0.36249 1.13243 0.85925 0.97300 0.82507 1.21701 1.10257 1.09754 0.37329 0.23932 0.38235 1.15927 0.83095 0.82993 0.70562 0.96539 0.98410 1.10126 0.19835 0.12480 0.37406 1.15920 0.83114 0.82533 0.73371 1.01573 0.95326 1.12798 0.22218 0.11311 0.38591 1.15944 0.83079 0.84558 0.83513 0.83096 1.16865 1.00755 0.04269 0.33228 0.26860 1.17435 0.81411 0.73279 0.60442 0.92687 0.75642 0.91376 0.16979 -0.00725 0.09664 1.17450 0.81408 0.79249 0.21784 0.85209 0.86726 0.78516 0.07342 0.07058 0.12173 1.17445 0.81442 0.79419 0.11110 0.84565 0.86819 0.79957 0.13669 0.09365 0.16489 1.17420 0.81435 0.72683 0.68170 0.93601 0.93683 0.85909 0.21439 0.23653 0.11624 1.17441 0.81398 0.76485 0.34942 0.83193 0.93116 0.80592 -0.03712 -0.11835 0.08806 1.17435 0.81408 0.75172 0.53558 0.89262 0.91682 0.82636 0.09406 0.17368 0.23067 1.17435 0.81403 0.75486 0.53702 0.90749 0.90469 0.81973 0.14013 0.13279 0.16771 1.17439 0.81414 0.75763 0.50099 0.89458 0.91695 0.80855 0.11139 0.07290 0.15250 1.17439 0.81412 0.75605 0.51139 0.88579 0.92418 0.81055 0.01277 0.13801 0.19961 1.17438 0.81417 0.75555 0.51515 0.90296 0.90055 0.81911 0.15401 0.00078 0.20632 0.50402 0.23263 0.49289 0.19063 0.50609 0.23625 0.50955 0.25401 0.51248 0.25967 0.49162 0.21434 0.51620 0.23971 0.50950 0.20340 0.51856 0.25005 0.51874 0.24783 0.51908 0.24796 1.6642 -0.5085 2.5967 3.1259 -69.0040 -96.9467 -85.3536 0.1338 4.2901 4.7353 14.7641 -13.1786 -1.5855 0.1338 4.2901 4.7353 18.8456 -12.6347 8.6077 -25.1644 -19.9514 39.4261 5.1126 -17.0439 18.8432 -11.7949 -2728.2038 -990.0779 -450.8846 73.7924 -27.0411 46.3370 -61.4041 2.0917 -56.1902 -621.9268 -556.8445 -219.2495 -19.0431 16.5099 13.9892 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 0 194.12589999999994 AuxInfo=1/0/N:9,15,13,14,11,12,6,10,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:26O1O1NNNCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s3s4;s6;s5;s10;s10;s11;s12;s13s14;s6;s4;s9;s9;s9;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737612 0.000000 2.388096 2.408256 0.000000 3.575763 2.384283 2.255108 0.000000 2.964331 2.933459 1.382646 3.580628 0.000000 2.502135 3.616657 2.364164 1.475096 3.711596 0.000000 1.247949 3.580837 1.413363 2.358484 2.476866 1.548217 0.000000 3.597233 1.248690 1.460184 1.383724 2.495243 2.400558 2.390308 0.000000 3.114787 4.687923 3.502752 2.537783 4.748423 1.543121 2.558677 3.546712 0.000000 3.749279 3.553028 2.443897 4.437588 1.417300 4.608167 3.413024 3.335987 5.321631 0.000000 4.910762 4.498102 3.711027 5.746775 2.437022 5.974579 4.715116 4.536226 6.736001 1.420502 0.000000 3.922834 3.921840 2.903622 4.435668 2.479578 4.541108 3.577223 3.594259 4.849364 1.418301 2.454321 0.000000 5.946076 5.518479 4.888113 6.792809 3.730451 7.024063 5.814028 5.626419 7.577721 2.450161 1.409105 2.826429 0.000000 5.167140 5.060988 4.310916 5.733625 3.757276 5.862408 4.943159 4.902793 5.976258 2.446342 2.820081 1.411048 2.437525 0.000000 6.067242 5.768932 5.142329 6.800027 4.257455 6.989837 5.921784 5.791080 7.264199 2.840875 2.454193 2.458059 1.415076 1.413527 0.000000 2.841724 4.266545 3.073475 2.136483 4.361164 1.108368 2.160799 3.113510 2.177945 5.434542 6.736840 5.530270 7.876859 6.881285 7.952434 0.000000 4.540447 2.713759 3.231078 1.018243 4.506219 2.216492 3.350080 2.101732 2.955780 5.305316 6.582746 5.230151 7.583138 6.451565 7.538687 2.644740 0.000000 2.860623 5.558317 3.987791 3.464564 5.106889 2.173280 2.770708 4.356511 1.103353 5.666474 7.040011 5.206106 7.861748 6.285826 7.547419 2.516658 3.977876 0.000000 3.425106 4.538278 3.497986 2.772294 4.608565 2.192605 2.839060 3.518378 1.103598 4.897645 6.305554 4.176932 6.987496 5.163352 6.513281 3.100688 3.195464 1.793344 0.000000 4.135901 5.155156 4.367229 2.877358 5.681084 2.192946 3.519767 4.114794 1.104358 6.290961 7.709750 5.797483 8.550064 6.888508 8.203734 2.510017 2.919284 1.793219 1.793382 0.000000 3.546604 3.153596 2.044367 4.080333 1.020703 4.298406 3.115147 2.934903 5.510196 2.112299 2.622536 3.385829 4.024643 4.554819 4.823011 4.763403 4.949760 5.862843 5.489346 6.390854 0.000000 5.237556 4.736941 4.026043 6.115123 2.657759 6.366321 5.068759 4.851471 7.311053 2.185544 1.097164 3.448863 2.177200 3.917242 3.447122 6.995847 6.950324 7.602449 7.012315 8.271987 2.405737 0.000000 3.457482 3.730181 2.602974 3.711730 2.732726 3.718962 2.996492 3.164827 3.833056 2.185330 3.449252 1.094625 3.921018 2.176092 3.446803 4.768591 4.476943 4.237185 3.097084 4.757294 3.738059 4.357641 0.000000 6.881308 6.367359 5.842943 7.787881 4.602340 8.044923 6.797040 6.570341 8.650956 3.439026 2.167053 3.922250 1.095847 3.434109 2.180939 8.858660 8.569603 8.918270 8.079560 9.627275 4.719225 2.495092 5.016847 0.000000 5.650569 5.652038 4.969127 6.085172 4.642334 6.169187 5.432769 5.441841 6.013806 3.435100 3.916053 2.167403 3.433483 1.095990 2.178046 7.232568 6.720401 6.309238 5.077990 6.854426 5.512962 5.013216 2.492364 4.344538 0.000000 7.063223 6.748265 6.215855 7.795410 5.352096 7.987674 6.956833 6.816998 8.154045 3.935570 3.446398 3.449700 2.184487 2.183392 1.094697 8.973948 8.495881 8.416796 7.336528 9.070848 5.900494 4.351369 4.349848 2.519034 2.515536 0.000000 1.1437659 0.3674532 0.3439980 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5825 LenP2D= 19834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.14D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -701.113647251518 -700.836183895059 0.277463356459 -701.372095873027 -0.535911977968 -701.454241942475 -0.082146069448 -701.462429900454 -0.008187957980 -701.467040560680 -0.004610660225 -701.467503357557 -0.000462796877 -701.467526793754 -0.000023436197 -701.467531598773 -0.000004805019 -701.467647418182 -0.000115819409 -701.467647178199 0.000000239983 -701.467647624411 -0.000000446212 -701.467647669106 -0.000000044695 -701.467647691095 -0.000000021989 -701.467647692897 -0.000000001802 -701.467647692926 -0.000000000029 -701.467647692945 -0.000000000018 -701.467647693 17 6.986725392633e+02 -3.579929383227e+03 1.208262164640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.54749920e-01 -2.00060717e-01 1.02161749e+00 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013997028 0.075448128 -0.012389473 -0.032397122 -0.061027259 -0.007074302 0.024938388 0.009029925 0.006131514 -0.017997141 0.018853498 -0.002983045 -0.010691291 -0.015442296 0.003721512 0.005347999 -0.006855236 -0.013510794 0.014765824 -0.086458833 0.006406149 0.037176832 0.057150342 0.005921372 0.003478700 0.008322752 0.011560269 0.006186205 0.001345268 -0.012213894 0.003501050 -0.004267130 -0.005532312 0.007920314 0.007041808 -0.000656052 -0.008208244 -0.006264699 0.001987138 0.000173469 0.007780272 0.005956541 -0.009897624 0.001400089 0.005944306 -0.009214565 0.001312704 0.005472318 0.001620816 -0.007264288 0.000093249 0.000383453 0.001520504 -0.002450575 -0.004630230 -0.002939238 -0.000257279 0.004744348 -0.002466122 0.001152874 0.002913586 0.006718603 0.002425152 0.001936094 -0.004141490 -0.002490201 -0.000542925 -0.000338055 -0.001796161 -0.002871264 -0.003107909 0.000644067 -0.000440495 0.003821809 0.001571645 -0.004199147 0.000826851 0.002365984 0.086458833 0.018483397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -701.483267421682 -701.483557396513 -0.000289974831 -701.483556768296 0.000000628218 -701.483558754328 -0.000001986032 -701.483552713443 0.000006040885 -701.483552920789 -0.000000207346 -701.483553006587 -0.000000085798 -701.483553171890 -0.000000165303 -701.483553193801 -0.000000021911 -701.483553194923 -0.000000001123 -701.483553194979 -0.000000000055 -701.483553194999 -0.000000000020 -701.483553194992 0.000000000007 -701.483553195 13 6.981709784114e+02 -3.561371428155e+03 1.199246098244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.769698 -18.760519 -14.092789 -14.058167 -14.051290 -10.049370 -10.030895 -9.983332 -9.953482 -9.918018 -9.904177 -9.903762 -9.903156 -9.901674 -9.895315 -1.009249 -0.974299 -0.935872 -0.895614 -0.800137 -0.756651 -0.724659 -0.674537 -0.672126 -0.624024 -0.603821 -0.573921 -0.559453 -0.533279 -0.496251 -0.493608 -0.481960 -0.462138 -0.435561 -0.420560 -0.393824 -0.392703 -0.389722 -0.382601 -0.373344 -0.371940 -0.367292 -0.353617 -0.347611 -0.339253 -0.316031 -0.301544 -0.275855 -0.257798 -0.250995 -0.241441 -0.228666 -0.222631 -0.182435 -0.067106 -0.034181 -0.020969 -0.011187 0.033366 0.059009 0.072362 0.086867 0.090649 0.101617 0.105066 0.114821 0.124900 0.134046 0.138777 0.144573 0.152593 0.159019 0.159874 0.167895 0.182260 0.188505 0.210752 0.216291 0.224532 0.234484 0.240133 0.242224 0.261557 0.262424 0.282304 0.287924 0.292912 0.309960 0.311333 0.318837 0.335743 0.346440 0.350654 0.358272 0.361838 0.371334 0.374836 0.383774 0.390082 0.394754 0.402083 0.413629 0.425639 0.431520 0.447543 0.459692 0.477411 0.481192 0.486997 0.492215 0.530617 0.538052 0.552719 0.571027 0.588767 0.615354 0.623915 0.626710 0.645099 0.664572 0.668007 0.705776 0.726185 0.745602 0.762720 0.766359 0.787277 0.814208 0.831443 0.834008 0.856928 0.883295 0.893156 0.911442 0.916348 0.928784 0.957352 0.975164 0.986080 1.002440 1.022400 1.063725 1.068775 1.090720 1.107166 1.132695 1.157344 1.196981 1.237074 1.275196 1.319395 1.356893 1.432077 1.480349 1.527373 1.663058 1.702671 22.279719 22.342502 22.403608 22.537005 22.553487 22.560129 22.600823 22.638075 22.677892 22.774991 31.421346 31.471783 31.525174 41.527691 41.533573 29.116989 29.117435 22.045705 22.047069 22.045223 15.958840 15.956451 15.958400 15.957088 15.956603 15.956224 15.956142 15.955213 15.955086 15.956322 2.143131 2.635846 2.451514 1.969436 1.885166 1.674825 1.635360 1.606676 1.677203 1.686273 1.669497 1.646539 1.454691 1.595720 1.585120 1.316996 1.532893 1.216114 1.322873 1.425953 1.636417 1.849373 1.520758 1.871697 1.266939 1.697144 1.512704 1.432053 1.404653 1.137759 1.404914 1.366491 1.388846 2.153369 2.362942 1.968378 2.339900 1.138434 1.562104 2.194749 1.374928 1.551953 2.277200 1.827161 1.578260 1.451557 1.138532 1.751368 1.504397 1.620156 2.014100 1.903155 1.351029 1.179691 1.332173 1.269746 1.188148 1.437123 1.670444 1.626119 1.757910 1.836590 1.036185 1.186630 1.265874 1.914512 1.685354 1.435206 1.298301 1.385562 1.413093 1.600167 1.924498 1.541811 1.559592 1.580675 1.927604 2.011795 2.739035 2.032999 1.888664 1.830813 1.720758 1.984333 1.754667 1.855889 1.545718 1.768255 2.017941 2.278921 2.364471 2.122190 1.655508 2.462410 2.792837 2.080855 2.681157 2.158605 2.272793 2.109531 2.212517 2.209222 3.186124 1.994771 1.982355 2.249762 2.811005 2.578356 2.625552 2.467942 2.486725 2.634950 2.788020 2.896274 2.813816 2.540928 2.939049 2.929532 2.904116 2.973138 2.938586 2.866496 3.040551 2.977391 2.972267 2.903778 2.598077 2.611403 2.821630 2.678470 2.617917 2.604215 2.650589 2.899512 2.756472 2.803038 3.563531 3.835086 2.956921 4.147233 5.103450 5.065983 57.410330 57.397909 57.408419 57.406071 57.404191 57.405705 57.380810 57.392120 57.396204 57.381239 80.082814 80.074861 80.059062 105.845422 105.842729 6.981709784114D+02 PT2422S Tue Mar 6 13:38:41 2018 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 O O N N N C C C C C C C C C C H H H H H H H H H H H -0.169091 -0.201838 -0.273736 -0.367553 -0.321663 -0.181899 0.230846 0.197205 -0.696162 0.395733 -0.409931 -0.352806 -0.204031 -0.226857 -0.242975 0.263351 0.316473 0.257657 0.236440 0.227853 0.294039 0.244085 0.287103 0.231383 0.233423 0.232951 0.00000 -10.04937 -10.03090 -9.98333 -9.95348 -9.91802 -9.90418 -9.90376 -9.90316 -9.90167 -9.89531 -1.00925 -0.97430 -0.93587 -0.89561 -0.80014 -0.75665 -0.72466 -0.67454 -0.67213 -0.62402 -0.60382 -0.57392 -0.55945 -0.53328 -0.49625 -0.49361 -0.48196 -0.46214 -0.43556 -0.42056 -0.39382 -0.39270 -0.38972 -0.38260 -0.37334 -0.37194 -0.36729 -0.35362 -0.34761 -0.33925 -0.31603 -0.30154 -0.27585 -0.25780 -0.25099 -0.24144 -0.22867 -0.22263 -0.18243 -0.06711 -0.03418 -0.02097 -0.01119 0.03337 0.05901 0.07236 0.08687 0.09065 0.10162 0.10507 0.11482 0.12490 0.13405 0.13878 0.14457 0.15259 0.15902 0.15987 0.16790 0.18226 0.18851 0.21075 0.21629 0.22453 0.23448 0.24013 0.24222 0.26156 0.26242 0.28230 0.28792 0.29291 0.30996 0.31133 0.31884 0.33574 0.34644 0.35065 0.35827 0.36184 0.37133 0.37484 0.38377 0.39008 0.39475 0.40208 0.41363 0.42564 0.43152 0.44754 0.45969 0.47741 0.48119 0.48700 0.49221 0.53062 0.53805 0.55272 0.57103 0.58877 0.61535 0.62391 0.62671 0.64510 0.66457 0.66801 0.70578 0.72618 0.74560 0.76272 0.76636 0.78728 0.81421 0.83144 0.83401 0.85693 0.88330 0.89316 0.91144 0.91635 0.92878 0.95735 0.97516 0.98608 1.00244 1.02240 1.06372 1.06878 1.09072 1.10717 1.13269 1.15734 1.19698 1.23707 1.27520 1.31940 1.35689 1.43208 1.48035 1.52737 1.66306 1.70267 22.27972 22.34250 22.40361 22.53701 22.55349 22.56013 22.60082 22.63807 22.67789 22.77499 31.42135 31.47178 31.52517 41.52769 41.53357 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 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 -18.76970 -18.76052 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 0.85912 0.98078 0.84565 1.25480 1.06605 1.05024 0.41135 0.26023 0.32245 1.13253 0.85916 0.97823 0.84288 1.19660 1.04962 1.13261 0.37780 0.25525 0.39049 1.15921 0.83106 0.82448 0.70123 0.94602 1.02343 1.09972 0.17104 0.14296 0.32873 1.15909 0.83125 0.81753 0.71450 1.00705 0.99886 1.12542 0.19594 0.16250 0.37265 1.15904 0.83125 0.81028 0.76075 0.85603 1.21550 1.04006 0.09168 0.38957 0.24838 1.17434 0.81413 0.73491 0.58451 0.92933 0.78466 0.88910 0.14476 0.00653 0.09955 1.17456 0.81409 0.79399 0.23184 0.85088 0.83085 0.79768 0.09788 0.07169 0.12961 1.17449 0.81442 0.79450 0.11005 0.84410 0.85330 0.79664 0.13557 0.08758 0.16932 1.17424 0.81435 0.72756 0.68885 0.93110 0.89502 0.88609 0.21109 0.16600 0.16429 1.17444 0.81409 0.77359 0.29789 0.85042 0.82550 0.88504 -0.13297 0.10743 -0.11153 1.17432 0.81417 0.74600 0.54182 0.90077 0.83536 0.89843 0.07067 0.24385 0.19862 1.17432 0.81417 0.74868 0.51239 0.93598 0.82536 0.87441 0.13067 0.20785 0.11009 1.17443 0.81417 0.75773 0.51241 0.92949 0.79031 0.88006 0.09337 0.18415 0.05496 1.17443 0.81414 0.75676 0.52270 0.91149 0.79396 0.89383 -0.04678 0.22324 0.17015 1.17439 0.81422 0.75176 0.52242 0.92521 0.80983 0.87866 0.10994 0.19882 0.08123 0.50982 0.22458 0.48735 0.18570 0.50516 0.23961 0.50780 0.26491 0.50967 0.26749 0.49253 0.19456 0.51487 0.26731 0.51583 0.26275 0.51624 0.26118 0.51633 0.26325 0.51581 0.25698 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 O O N N N C C C C C C C C C C H H H H H H H H H H H -0.183204 -0.215172 -0.227875 -0.384779 -0.402538 -0.161815 0.206940 0.220029 -0.658577 0.516101 -0.424015 -0.333899 -0.191074 -0.213926 -0.266475 0.265600 0.326950 0.255233 0.227288 0.222845 0.312906 0.217822 0.221422 0.222581 0.220425 0.227205 0.00000 1.27254633e+00 -3.42179313e-02 4.26691399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2345 -0.0870 1.0845 3.4126 -65.1300 -101.3814 -82.4504 -1.3968 7.5251 11.9911 17.8572 -18.3941 0.5368 -1.3968 7.5251 11.9911 34.5453 7.0695 -9.3999 -2.2094 -11.7308 16.4276 -5.7117 -14.3908 1.9131 -7.1040 -2816.9070 -830.5606 -522.3407 -34.3423 26.1751 6.0145 4.9770 -29.2353 9.1076 -679.5637 -594.2224 -209.9826 21.1377 5.6477 -23.3881 0 -701.4835532 4.461E-9 3.976E-5 13.2764218,-13.6755521,0.3991304,-1.0385128,5.5947244,8.9150925 C01 [X(C10H11N3O2)] 1.2725463 -0.0342179 0.4266914 @ -0.000064868 0.000033261 -0.000001316 -0.000006033 0.000011704 0.000012607 0.000100604 0.000059257 0.000064791 -0.000002609 0.000024542 0.000060653 0.000006180 -0.000115637 -0.000016470 -0.000013332 0.000065849 0.000056965 0.000096153 -0.000084877 -0.000038103 -0.000034067 -0.000004320 -0.000128553 0.000009320 -0.000041447 -0.000022338 -0.000096137 0.000091137 0.000037905 -0.000038188 -0.000006795 -0.000003591 0.000036637 0.000006902 -0.000029727 -0.000008509 -0.000036694 -0.000029011 -0.000049518 -0.000004966 0.000018643 0.000018379 0.000016870 0.000022013 -0.000024715 -0.000008912 0.000003603 0.000047492 -0.000008976 0.000025093 -0.000005852 0.000002757 0.000007975 -0.000012494 -0.000003761 0.000012930 0.000011754 0.000007545 0.000015291 0.000017741 0.000014770 -0.000027844 0.000013420 0.000001903 -0.000015723 0.000007865 -0.000019265 -0.000011500 -0.000004286 -0.000004957 -0.000011927 0.000005088 0.000004683 0.000002244 -0.000010025 -0.000000576 -0.000004609 194.12589999999994 AuxInfo=1/0/N:9,15,13,14,11,12,6,10,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:26O1O1NNNCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s3s4;s6;s5;s10;s10;s11;s12;s13s14;s6;s4;s9;s9;s9;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000263538 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:9,15,13,14,11,12,6,10,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:26O1O1NNNCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s3s4;s6;s5;s10;s10;s11;s12;s13s14;s6;s4;s9;s9;s9;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2387.inp" -scrdir="/scratch/" chk=000263538-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263538 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000197 0.000062 0.036739 0.012155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.731439e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.4708047224 172 404 172 54 54 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 26 26 26 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 0 194.12589999999994 AuxInfo=1/0/N:9,15,13,14,11,12,6,10,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:26O1O1NNNCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s3s4;s6;s5;s10;s10;s11;s12;s13s14;s6;s4;s9;s9;s9;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737611 0.000000 2.388096 2.408256 0.000000 3.575763 2.384283 2.255109 0.000000 2.964331 2.933458 1.382645 3.580628 0.000000 2.502135 3.616657 2.364164 1.475096 3.711596 0.000000 1.247949 3.580837 1.413363 2.358484 2.476865 1.548217 0.000000 3.597233 1.248690 1.460185 1.383724 2.495243 2.400558 2.390308 0.000000 3.114787 4.687923 3.502751 2.537783 4.748422 1.543121 2.558677 3.546711 0.000000 3.749279 3.553027 2.443897 4.437588 1.417300 4.608167 3.413024 3.335987 5.321631 0.000000 4.910762 4.498101 3.711027 5.746775 2.437022 5.974579 4.715116 4.536226 6.736001 1.420502 0.000000 3.922834 3.921840 2.903622 4.435668 2.479579 4.541108 3.577223 3.594259 4.849363 1.418301 2.454321 0.000000 5.946076 5.518478 4.888112 6.792808 3.730451 7.024063 5.814028 5.626419 7.577720 2.450161 1.409104 2.826429 0.000000 5.167140 5.060988 4.310916 5.733625 3.757276 5.862408 4.943158 4.902793 5.976257 2.446342 2.820080 1.411047 2.437526 0.000000 6.067243 5.768932 5.142329 6.800027 4.257456 6.989837 5.921784 5.791080 7.264199 2.840875 2.454193 2.458059 1.415076 1.413527 0.000000 2.841724 4.266545 3.073475 2.136483 4.361164 1.108368 2.160799 3.113510 2.177945 5.434542 6.736840 5.530270 7.876859 6.881285 7.952435 0.000000 4.540446 2.713759 3.231078 1.018242 4.506219 2.216492 3.350081 2.101731 2.955780 5.305316 6.582746 5.230151 7.583137 6.451565 7.538687 2.644740 0.000000 2.860623 5.558317 3.987791 3.464564 5.106889 2.173280 2.770707 4.356510 1.103352 5.666474 7.040011 5.206107 7.861748 6.285826 7.547419 2.516658 3.977876 0.000000 3.425106 4.538277 3.497986 2.772294 4.608564 2.192605 2.839060 3.518378 1.103598 4.897644 6.305554 4.176932 6.987495 5.163351 6.513281 3.100688 3.195464 1.793344 0.000000 4.135901 5.155156 4.367228 2.877358 5.681084 2.192946 3.519767 4.114794 1.104358 6.290960 7.709749 5.797482 8.550063 6.888507 8.203734 2.510017 2.919284 1.793218 1.793381 0.000000 3.546604 3.153596 2.044367 4.080334 1.020703 4.298407 3.115147 2.934903 5.510196 2.112300 2.622536 3.385829 4.024642 4.554819 4.823011 4.763404 4.949761 5.862843 5.489346 6.390854 0.000000 5.237556 4.736941 4.026043 6.115124 2.657759 6.366321 5.068759 4.851472 7.311053 2.185544 1.097165 3.448863 2.177200 3.917243 3.447123 6.995848 6.950324 7.602450 7.012316 8.271987 2.405737 0.000000 3.457482 3.730181 2.602974 3.711730 2.732726 3.718962 2.996492 3.164827 3.833055 2.185330 3.449252 1.094626 3.921018 2.176092 3.446803 4.768591 4.476942 4.237185 3.097084 4.757293 3.738059 4.357641 0.000000 6.881309 6.367358 5.842944 7.787881 4.602340 8.044924 6.797040 6.570342 8.650956 3.439026 2.167054 3.922250 1.095848 3.434109 2.180939 8.858661 8.569603 8.918270 8.079560 9.627274 4.719225 2.495093 5.016848 0.000000 5.650570 5.652038 4.969127 6.085172 4.642335 6.169187 5.432769 5.441842 6.013806 3.435100 3.916053 2.167403 3.433484 1.095991 2.178046 7.232568 6.720401 6.309238 5.077991 6.854426 5.512962 5.013217 2.492364 4.344538 0.000000 7.063223 6.748264 6.215855 7.795410 5.352096 7.987674 6.956833 6.816998 8.154045 3.935570 3.446398 3.449700 2.184487 2.183392 1.094696 8.973949 8.495880 8.416796 7.336528 9.070848 5.900495 4.351370 4.349849 2.519034 2.515536 0.000000 C10H11N3O2 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 0 194.12589999999994 AuxInfo=1/0/N:9,15,13,14,11,12,6,10,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1/rA:26O1O1NNNCC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s4;s1s3s6;s2s3s4;s6;s5;s10;s10;s11;s12;s13s14;s6;s4;s9;s9;s9;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1437659 0.3674532 0.3439980 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= 6328 NPrTT= 32733 LenC2= 5825 LenP2D= 19834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.14D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -701.098882791789 -700.663910513633 0.434972278156 -701.218307486587 -0.554396972954 -701.470080309985 -0.251772823398 -701.471014687871 -0.000934377885 -701.482882943233 -0.011868255362 -701.483418992981 -0.000536049748 -701.483517454822 -0.000098461841 -701.483542689587 -0.000025234765 -701.483544030195 -0.000001340608 -701.483579096240 -0.000035066045 -701.483579268430 -0.000000172190 -701.483579310828 -0.000000042398 -701.483579398281 -0.000000087452 -701.483579406370 -0.000000008089 -701.483579406942 -0.000000000572 -701.483579407019 -0.000000000078 -701.483579407037 -0.000000000018 -701.483579407 18 6.981707918398e+02 -3.561371038258e+03 1.199245862288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281446. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 2.82D+02 9.43D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 9.01D+01 2.33D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 4.70D-01 1.16D-01. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 2.95D-04 1.85D-03. 60 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 5.51D-08 2.42D-05. 7 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 5.23D-12 3.01D-07. 3 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 1.97D-15 6.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.074 -7.803 112.197 0.372 9.934 105.024 291.102 -21.718 222.620 6.897 18.387 204.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1177.300S Tue Mar 6 13:43:52 2018 -18.76970 -18.76053 -14.09279 -14.05817 -14.05129 -10.04937 -10.03090 -9.98333 -9.95348 -9.91802 -9.90418 -9.90377 -9.90316 -9.90168 -9.89532 -1.00925 -0.97430 -0.93588 -0.89562 -0.80014 -0.75665 -0.72466 -0.67454 -0.67213 -0.62402 -0.60383 -0.57392 -0.55946 -0.53328 -0.49625 -0.49361 -0.48196 -0.46214 -0.43556 -0.42056 -0.39383 -0.39271 -0.38972 -0.38260 -0.37335 -0.37194 -0.36730 -0.35362 -0.34761 -0.33926 -0.31603 -0.30154 -0.27586 -0.25780 -0.25100 -0.24145 -0.22867 -0.22263 -0.18244 -0.06711 -0.03418 -0.02097 -0.01119 0.03336 0.05900 0.07235 0.08687 0.09065 0.10161 0.10507 0.11482 0.12489 0.13404 0.13877 0.14457 0.15259 0.15901 0.15987 0.16789 0.18226 0.18851 0.21075 0.21630 0.22452 0.23448 0.24013 0.24222 0.26155 0.26241 0.28226 0.28794 0.29290 0.30994 0.31130 0.31887 0.33570 0.34644 0.35065 0.35827 0.36184 0.37135 0.37481 0.38377 0.39009 0.39472 0.40207 0.41363 0.42565 0.43151 0.44754 0.45971 0.47742 0.48122 0.48700 0.49223 0.53063 0.53805 0.55271 0.57103 0.58878 0.61534 0.62389 0.62671 0.64506 0.66458 0.66800 0.70576 0.72618 0.74560 0.76272 0.76635 0.78728 0.81421 0.83144 0.83401 0.85694 0.88329 0.89315 0.91143 0.91635 0.92880 0.95737 0.97516 0.98607 1.00243 1.02240 1.06373 1.06877 1.09071 1.10717 1.13268 1.15735 1.19701 1.23706 1.27518 1.31940 1.35686 1.43208 1.48036 1.52739 1.66305 1.70267 22.27971 22.34250 22.40360 22.53700 22.55349 22.56012 22.60083 22.63807 22.67788 22.77499 31.42134 31.47178 31.52517 41.52768 41.53357 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 O O N N N C C C C C C C C C C H H H H H H H H H H H -0.183162 -0.215167 -0.227858 -0.384841 -0.402546 -0.161754 0.206775 0.220109 -0.658643 0.516143 -0.424091 -0.333838 -0.191047 -0.213989 -0.266437 0.265583 0.326958 0.255267 0.227310 0.222859 0.312901 0.217848 0.221408 0.222579 0.220445 0.227191 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 O O N N N C C C C C C C C C C -0.183162 -0.215167 -0.227858 -0.057883 -0.089644 0.103828 0.206775 0.220109 0.046792 0.516143 -0.206243 -0.112430 0.031532 0.006455 -0.039245 0.00000 1.28646622e+00 -3.42747783e-02 -3.83238293e-01 1.73073782e+02 -7.80287085e+00 1.12196980e+02 3.71924919e-01 9.93390628e+00 1.05024233e+02 -2.1698 -0.0008 -0.0007 -0.0006 6.8113 10.0717 25.1090 34.8835 51.9349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9118 34.8308 51.8930 96.2479 129.0008 181.9238 219.8887 222.2754 260.5932 271.5277 302.7263 353.6005 397.9098 404.7381 420.3591 472.1235 502.1432 564.6805 587.1334 611.9814 615.4791 642.7682 689.7286 697.4171 731.5282 752.4956 755.4975 816.8225 823.7934 879.1362 928.7493 956.4117 971.1629 978.4421 981.7502 1023.5755 1043.4029 1084.9945 1089.4126 1106.8679 1144.3103 1170.8352 1184.2091 1196.6107 1251.3182 1277.3748 1314.2772 1317.7873 1371.4351 1380.0333 1389.8143 1394.7502 1433.9413 1471.7788 1474.0065 1484.7684 1494.8203 1601.7107 1620.5028 1680.7953 1737.1551 2990.8063 2994.7402 3096.0899 3107.5084 3117.7705 3129.3330 3142.2657 3154.5691 3169.7692 3550.2475 3599.2344 3.8318 6.8504 4.2156 5.4159 7.3377 4.7751 1.1556 2.6512 1.9558 3.1595 4.0722 3.6268 5.2318 2.8671 5.0734 1.1076 2.8432 6.2141 5.8023 6.0486 6.5642 5.7163 1.9504 7.7662 4.3198 3.1068 2.3067 1.2768 4.6045 1.4826 2.3294 1.3702 2.5535 1.3199 5.6532 2.1439 2.7116 1.9064 2.0780 2.2212 2.3448 1.0498 1.1324 3.5894 2.5669 1.6726 1.4442 1.4425 1.6617 5.8449 1.8269 2.3220 2.2403 1.0494 1.0568 1.9174 1.9769 5.4613 6.3030 11.0375 10.5142 1.0829 1.0358 1.1011 1.1008 1.0872 1.0860 1.0923 1.0946 1.1012 1.0778 1.0800 0.0014 0.0049 0.0067 0.0296 0.0719 0.0931 0.0329 0.0772 0.0783 0.1372 0.2199 0.2672 0.4881 0.2767 0.5282 0.1455 0.4224 1.1674 1.1785 1.3347 1.4651 1.3915 0.5467 2.2256 1.3620 1.0365 0.7757 0.5019 1.8411 0.6751 1.1838 0.7385 1.4190 0.7445 3.2103 1.3234 1.7393 1.3223 1.4530 1.6033 1.8090 0.8479 0.9356 3.0281 2.3681 1.6080 1.4698 1.4759 1.8415 6.5585 2.0791 2.6614 2.7141 1.3393 1.3528 2.4905 2.6027 8.2549 9.7520 18.3717 18.6940 5.7071 5.4731 6.2187 6.2631 6.2267 6.2658 6.3545 6.4177 6.5188 8.0036 8.2429 2.1062 1.3161 3.7671 2.1124 0.7937 0.2937 1.4544 2.8719 30.4406 20.7569 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