Gaussian 09 GINC-KIMIK2063 CBGUSER 000226984 EM64L-G09RevD.01 8-Jan-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 262.22299999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,11,12,8,9,14,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;;s5s13;s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s4;s14;s15;s16;s6;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9907.inp" -scrdir="/scratch/" chk=000226984.chk nprocshared=4 mem=3800MB #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 000226984 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 2 3 4 7 5 24 14 10 28 29 8 9 11 20 12 21 11 12 22 23 14 15 16 25 17 26 18 27 19 30 19 31 32 1.4502 1.4504 1.7032 1.7685 1.4528 1.0271 1.2921 1.4106 1.0113 1.0113 1.3839 1.3837 1.3949 1.0855 1.3949 1.0856 1.3947 1.395 1.0871 1.087 1.4541 1.3949 1.395 1.1054 1.3948 1.0869 1.3949 1.0868 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 4 1 1 5 4 10 10 28 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 14 14 15 5 5 13 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 7 4 7 7 5 24 24 14 28 29 29 8 9 9 11 20 20 12 21 21 11 12 12 10 22 22 10 23 23 15 16 16 13 25 25 17 26 26 18 27 27 19 30 30 19 31 31 18 32 32 120.4022 109.2911 106.9896 109.0172 107.9202 101.5553 116.1077 120.6415 118.3226 113.0893 120.034 120.0244 119.9411 119.1806 119.2017 121.6176 119.192 121.9205 118.8855 119.1854 121.8981 118.9154 120.0187 119.9813 120.0 120.0013 119.3104 120.6882 120.0037 119.308 120.6882 120.0012 120.0074 119.9914 121.8466 121.0997 117.0536 120.0084 120.8502 119.1415 119.995 121.6995 118.3055 119.9991 120.0079 119.993 120.0038 120.0227 119.9735 120.0025 119.9977 119.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 7 7 2 2 3 3 4 4 1 24 4 4 28 28 29 29 1 1 9 9 1 1 8 8 7 7 20 20 7 7 21 21 6 6 12 12 6 6 11 11 15 15 16 16 14 14 16 16 14 14 15 15 13 13 26 26 13 13 27 27 15 15 30 30 16 16 31 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 5 5 14 14 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 24 5 24 5 24 8 9 8 9 8 9 14 14 13 25 11 12 11 12 11 20 11 20 12 21 12 21 10 22 10 22 10 23 10 23 8 22 8 22 9 23 9 23 5 25 5 25 17 26 17 26 18 27 18 27 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 173.9163 19.1754 -52.6302 152.6289 61.1143 -93.6267 -24.5182 155.4722 -155.4337 24.5567 90.0047 -90.0049 178.372 -26.2769 179.4595 -0.4177 -179.8958 0.1555 -0.151 179.9003 -179.9897 -0.5095 0.0201 179.5003 179.9985 0.3812 -0.0114 -179.6286 -0.0186 179.8854 -179.5147 0.3893 0.0011 -179.9005 179.6299 -0.2717 -179.9399 0.1574 0.0088 -179.8939 179.9488 -0.151 0.0 179.9002 -179.9156 -0.0337 0.066 179.9479 179.9869 -0.0106 0.0053 -179.9923 -179.9856 -0.0187 -0.004 179.9629 -0.0046 179.9961 179.993 -0.0064 0.002 179.9879 -179.966 0.0199 0.0026 -179.9927 -179.998 0.0066 -0.0013 179.994 -179.9873 0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 8987 LenP2D= 28491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.35D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00498 0.00804 0.01058 0.01236 0.01551 0.01551 0.01644 0.01719 0.01916 0.01977 0.02151 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02164 0.02186 0.02186 0.02235 0.02244 0.02336 0.02770 0.03738 0.06561 0.09605 0.10990 0.12354 0.13821 0.15495 0.15775 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16023 0.16123 0.16682 0.19625 0.21723 0.21922 0.22004 0.22008 0.22053 0.22682 0.23520 0.23654 0.24950 0.25001 0.25128 0.25955 0.26193 0.33218 0.35154 0.35168 0.35177 0.35194 0.35264 0.35270 0.35316 0.35335 0.35420 0.37944 0.42209 0.42328 0.42497 0.42595 0.42944 0.43994 0.45748 0.45753 0.46435 0.46464 0.46485 0.46502 0.46695 0.47730 0.48206 0.49847 0.52744 0.57567 0.72099 0.90927 RFO step: Lambda=-8.62413248D-08. 1 2 3 0.00230505 0.00000205 0.00000000 0.00000121 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.07707 3.07447 3.68169 3.49942 2.57499 1.97794 2.49616 2.62400 1.92013 1.92017 2.65962 2.65859 2.65334 2.06848 2.65433 2.06824 2.70228 2.70086 2.07104 2.07113 2.77243 2.68921 2.69286 2.09414 2.66666 2.07389 2.65973 2.06854 2.67219 2.07043 2.67990 2.07094 2.07054 2.13044 1.74975 1.93196 1.93982 1.89564 1.78139 1.97341 1.84032 2.09423 2.10861 2.11120 2.11114 2.06084 2.06983 2.06801 2.14517 2.06684 2.10136 2.11482 2.06661 2.09681 2.11962 2.10066 2.10254 2.07996 2.10371 2.08919 2.09028 2.10403 2.08913 2.09002 2.07803 2.12875 2.07639 2.12035 2.12037 2.04218 2.10480 2.08604 2.09234 2.09866 2.06850 2.11603 2.09544 2.09229 2.09545 2.10212 2.09075 2.09032 2.08896 2.09711 2.09712 -2.97928 -0.65895 -0.70300 1.61733 1.31517 -2.64769 -0.43497 2.68707 -2.81830 0.30374 1.41475 -1.74640 2.68544 0.49598 3.07397 -0.04126 3.13907 0.00327 -0.00117 -3.13698 3.12172 -0.00112 0.00059 -3.12225 -3.12154 0.00173 -0.00040 3.12287 0.00359 -3.13661 3.12628 -0.01392 -0.00398 3.13897 -3.12700 0.01595 3.13946 -0.00353 -0.00784 3.13235 -3.13927 0.00097 0.00804 -3.13491 3.13522 -0.03161 0.00017 3.11653 -3.13132 0.00829 0.00393 -3.13965 3.13093 -0.00986 -0.00412 3.13827 -0.00184 3.13973 -3.14143 0.00013 0.00224 -3.13955 -3.14018 0.00122 -0.00011 -3.14091 3.14151 0.00071 -0.00009 3.14071 -3.14149 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-0.00009 0.00009 -0.00010 0.00007 -0.00008 0.00010 0.00037 0.00037 0.00034 0.00034 0.00048 0.00048 0.00116 0.00096 -0.00010 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00011 -0.00001 -0.00011 -0.00001 0.00010 -0.00001 0.00010 -0.00001 0.00007 0.00009 -0.00003 -0.00001 -0.00005 -0.00008 0.00007 0.00004 -0.00003 -0.00005 -0.00002 -0.00004 0.00002 0.00005 0.00001 0.00004 0.00039 0.00030 0.00039 0.00029 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00005 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00016 -0.00006 0.00017 -0.00001 -0.00015 -0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00022 0.00005 -0.00026 -0.00023 0.00004 0.00018 -0.00022 0.00002 -0.00014 -0.00001 0.00000 0.00000 -0.00001 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0.00001 0.00000 0.00004 0.00004 -0.00003 0.00001 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00001 0.00007 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00030 0.00007 -0.00034 -0.00047 0.00003 0.00044 -0.00013 0.00005 -0.00009 -0.00001 0.00002 0.00002 -0.00005 -0.00003 0.00005 -0.00002 0.00001 -0.00010 0.00009 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00005 0.00004 0.00000 -0.00006 0.00011 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00080 0.00063 0.00095 0.00077 0.00101 0.00084 0.00114 0.00116 0.00100 0.00102 0.00131 0.00133 0.00099 0.00113 -0.00008 0.00049 -0.00004 -0.00005 -0.00004 -0.00004 0.00019 0.00003 0.00017 0.00001 -0.00020 -0.00005 -0.00017 -0.00003 -0.00006 -0.00013 0.00010 0.00003 0.00007 0.00014 -0.00008 -0.00001 -0.00005 0.00002 -0.00005 0.00003 0.00005 -0.00003 0.00004 -0.00003 0.00107 0.00052 0.00104 0.00050 -0.00003 -0.00001 -0.00001 0.00001 0.00005 0.00008 0.00002 0.00006 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00005 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00007 3.07735 3.07437 3.68169 3.49930 2.57502 1.97780 2.49608 2.62397 1.92014 1.92017 2.65965 2.65863 2.65331 2.06848 2.65430 2.06824 2.70231 2.70088 2.07105 2.07114 2.77250 2.68920 2.69285 2.09410 2.66667 2.07389 2.65973 2.06855 2.67219 2.07044 2.67991 2.07094 2.07054 2.13075 1.74982 1.93162 1.93935 1.89567 1.78183 1.97328 1.84038 2.09414 2.10860 2.11122 2.11117 2.06080 2.06980 2.06806 2.14516 2.06685 2.10127 2.11491 2.06662 2.09677 2.11965 2.10067 2.10255 2.07996 2.10371 2.08922 2.09025 2.10404 2.08916 2.08998 2.07798 2.12880 2.07639 2.12029 2.12048 2.04212 2.10480 2.08605 2.09234 2.09866 2.06849 2.11604 2.09544 2.09229 2.09546 2.10212 2.09076 2.09031 2.08895 2.09712 2.09711 -2.97848 -0.65832 -0.70206 1.61810 1.31618 -2.64685 -0.43383 2.68823 -2.81730 0.30477 1.41606 -1.74507 2.68643 0.49711 3.07390 -0.04076 3.13903 0.00322 -0.00121 -3.13702 3.12191 -0.00109 0.00076 -3.12224 -3.12174 0.00168 -0.00057 3.12284 0.00353 -3.13673 3.12638 -0.01389 -0.00391 3.13911 -3.12708 0.01594 3.13941 -0.00351 -0.00789 3.13238 -3.13922 0.00094 0.00808 -3.13494 3.13628 -0.03108 0.00121 3.11703 -3.13135 0.00828 0.00392 -3.13964 3.13098 -0.00978 -0.00409 3.13833 -0.00184 3.13973 -3.14146 0.00011 0.00222 -3.13950 -3.14023 0.00124 -0.00010 -3.14090 3.14151 0.00071 -0.00009 3.14071 -3.14156 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000018 0.008526 0.002305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.339830e-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 R28 R29 R30 R31 R32 R33 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 15 15 16 16 17 17 18 18 19 2 3 4 7 5 24 14 10 28 29 8 9 11 20 12 21 11 12 22 23 14 15 16 25 17 26 18 27 19 30 19 31 32 1.6283 1.6269 1.9483 1.8518 1.3626 1.0467 1.3209 1.3886 1.0161 1.0161 1.4074 1.4069 1.4041 1.0946 1.4046 1.0945 1.43 1.4292 1.0959 1.096 1.4671 1.4231 1.425 1.1082 1.4111 1.0975 1.4075 1.0946 1.4141 1.0956 1.4181 1.0959 1.0957 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 4 1 1 5 4 10 10 28 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 14 14 15 5 5 13 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 7 4 7 7 5 24 24 14 28 29 29 8 9 9 11 20 20 12 21 21 11 12 12 10 22 22 10 23 23 15 16 16 13 25 25 17 26 26 18 27 27 19 30 30 19 31 31 18 32 32 122.0655 100.2534 110.6931 111.1434 108.6123 102.0661 113.0682 105.4428 119.9905 120.8145 120.9627 120.9597 118.0775 118.5923 118.4882 122.9094 118.4214 120.3993 121.1703 118.4082 120.1382 121.445 120.3591 120.4669 119.1732 120.5338 119.7018 119.7643 120.5523 119.6985 119.7492 119.0621 121.9686 118.9683 121.4871 121.4882 117.0085 120.5963 119.5213 119.8823 120.2442 118.5162 121.2396 120.06 119.8795 120.0605 120.4424 119.7912 119.7664 119.6884 120.1557 120.1559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 3 3 7 7 2 2 3 3 4 4 1 24 4 4 28 28 29 29 1 1 9 9 1 1 8 8 7 7 20 20 7 7 21 21 6 6 12 12 6 6 11 11 15 15 16 16 14 14 16 16 14 14 15 15 13 13 26 26 13 13 27 27 15 15 30 30 16 16 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 5 5 14 14 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 24 5 24 5 24 8 9 8 9 8 9 14 14 13 25 11 12 11 12 11 20 11 20 12 21 12 21 10 22 10 22 10 23 10 23 8 22 8 22 9 23 9 23 5 25 5 25 17 26 17 26 18 27 18 27 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 -170.7003 -37.7552 -40.2792 92.666 75.3536 -151.7012 -24.9221 153.9577 -161.4765 17.4033 81.059 -100.0612 153.8642 28.4174 176.1258 -2.3638 179.8557 0.1874 -0.0671 -179.7355 178.8612 -0.0644 0.034 -178.8916 -178.8513 0.0992 -0.0229 178.9275 0.2057 -179.7143 179.1226 -0.7974 -0.2279 179.8497 -179.164 0.9136 179.878 -0.2021 -0.4494 179.4705 -179.8669 0.0554 0.4608 -179.6169 179.6347 -1.811 0.0097 178.564 -179.4113 0.4747 0.2251 -179.8889 179.3893 -0.5649 -0.236 179.8098 -0.1053 179.8932 -179.9909 0.0076 0.1282 -179.8829 -179.9189 0.0701 -0.0065 -179.961 179.995 0.0405 -0.0052 179.9493 -179.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,11,12,8,9,14,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;;s5s13;s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s4;s14;s15;s16;s6;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450182 0.000000 1.450390 2.517044 0.000000 1.703151 2.575982 2.571812 0.000000 2.681245 3.884300 3.055380 1.452801 0.000000 5.946365 6.519109 6.539946 6.505442 6.386902 0.000000 1.768545 2.594145 2.609578 2.689835 3.129325 4.177820 0.000000 2.725681 2.924692 3.840130 3.463742 4.081052 3.705380 1.383852 0.000000 2.725841 3.827809 2.946648 3.463906 3.337097 3.705362 1.383696 2.416062 0.000000 4.535764 5.149569 5.169851 5.154477 5.140008 1.410602 2.767219 2.415846 2.416183 0.000000 4.023932 4.300956 4.975465 4.659534 5.000383 2.429664 2.396627 1.394908 2.789880 1.394653 0.000000 4.023940 4.959352 4.323269 4.659634 4.414232 2.429536 2.396389 2.789652 1.394881 1.395036 2.415941 0.000000 5.082323 6.231554 5.295918 3.677707 2.401433 7.645274 5.304662 6.107669 5.192134 6.656402 6.739439 5.922509 0.000000 3.837312 4.866705 4.257913 2.291866 1.292148 7.220122 4.296339 5.064394 4.509736 6.070700 5.906573 5.438571 1.454105 0.000000 6.293536 7.323326 6.577055 4.750919 3.652951 8.750374 6.573287 7.256476 6.536655 7.835475 7.860647 7.201602 1.394908 2.467510 0.000000 5.350369 6.669835 5.317130 4.282225 2.835686 7.232692 5.317739 6.249156 4.843560 6.347461 6.713649 5.429805 1.394956 2.467629 2.415988 0.000000 7.495448 8.607072 7.661073 6.035492 4.816079 9.410124 7.642947 8.352028 7.416137 8.629281 8.821109 7.940854 2.416090 3.746572 1.394835 2.789797 0.000000 6.723108 8.058405 6.611131 5.673931 4.229858 8.018358 6.594356 7.493495 5.977631 7.304851 7.816388 6.377908 2.416015 3.746605 2.789566 1.394888 2.415859 0.000000 7.679662 8.929418 7.675718 6.421666 5.046597 9.078162 7.652003 8.456003 7.176438 8.393305 8.801405 7.580544 2.789782 4.243888 2.415774 2.416060 1.394675 1.394885 0.000000 2.888032 2.575249 4.193402 3.538914 4.455725 4.569254 2.163739 1.085469 3.407032 3.391819 2.141691 3.874951 6.515545 5.330034 7.565507 6.859992 8.753672 8.151678 9.012914 0.000000 2.888007 4.186081 2.597297 3.539892 3.162521 4.569564 2.163496 3.407060 1.085623 3.392534 3.875348 2.142117 4.897529 4.351388 6.286514 4.383814 7.091314 5.475866 6.746805 4.316758 0.000000 4.873283 4.910765 5.930334 5.442889 5.878776 2.670585 3.379200 2.147604 3.876912 2.162029 1.087090 3.405719 7.534830 6.685615 8.565228 7.595220 9.532344 8.671241 9.580124 2.451440 4.962415 0.000000 4.873300 5.915798 4.934122 5.443084 4.971118 2.670174 3.378855 3.876573 2.147462 2.162280 3.405553 1.086978 6.189839 5.934854 7.459796 5.464845 8.033340 6.225067 7.489085 4.961906 2.451885 4.311659 0.000000 2.395574 2.773162 3.478395 1.027099 2.140430 6.859809 3.261574 3.672133 4.212761 5.554565 4.862399 5.282564 3.949069 2.507990 4.798362 4.797254 6.153848 6.152976 6.729528 3.487007 4.447736 5.482022 6.136808 0.000000 4.161006 4.911948 4.771019 2.463922 2.089777 7.859728 4.811056 5.395499 5.277420 6.695036 6.324998 6.224637 2.190552 1.105414 2.663750 3.442848 4.055364 4.604679 4.847582 5.445243 5.235791 6.989724 6.827112 2.242760 0.000000 6.468977 7.326424 6.892194 4.815577 3.987835 9.261012 6.893243 7.464959 7.060820 8.303024 8.154182 7.786016 2.163839 2.699141 1.086943 3.406694 2.145600 3.876422 3.394927 7.621700 6.901115 8.780267 8.162168 4.648407 2.427113 0.000000 4.729390 6.125596 4.566033 3.969203 2.552291 6.518051 4.578054 5.617511 3.937809 5.595665 6.061491 4.548934 2.172633 2.713949 3.412052 1.086815 3.876267 2.136482 3.389221 6.330523 3.378033 7.015729 4.536403 4.662345 3.807329 4.322282 0.000000 6.511489 7.223520 6.933011 7.049908 6.758332 1.011310 4.764908 4.518059 4.022621 2.107265 3.342886 2.635007 7.841731 7.576783 8.951400 7.259075 9.485006 7.907773 9.009344 5.454913 4.711623 3.677677 2.443781 7.492783 8.313826 9.559628 6.511612 0.000000 6.511728 6.911102 7.243326 7.050114 7.048286 1.011333 4.765215 4.022956 4.518243 2.107186 2.635355 3.342869 8.306261 7.826871 9.344879 7.999849 10.033144 8.794066 9.781019 4.711612 5.455373 2.444424 3.677309 7.283951 8.368800 9.779810 7.350957 1.751140 0.000000 8.433247 9.477023 8.645521 6.905072 5.770969 10.337716 8.623063 9.269323 8.455024 9.590561 9.734878 8.963135 3.400342 4.619627 2.154163 3.875883 1.086086 3.400045 2.153861 9.609801 8.160386 10.391953 9.068709 6.918386 4.737539 2.467330 4.962323 10.425212 10.915522 0.000000 7.182886 8.576588 6.935353 6.336784 4.886301 7.983032 6.914432 7.856809 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74090 1.22758 0.97492 1.00636 1.15209 0.39438 1.79780 1.80119 1.80001 0.20853 0.20789 0.20741 0.72464 0.76616 0.75202 0.37045 0.43430 0.25786 1.13254 0.85903 0.95846 1.01891 1.08137 1.15775 1.17042 0.36456 0.39664 0.42050 1.13255 0.85902 0.96089 1.01756 1.21645 1.23941 0.94826 0.43641 0.45613 0.26027 1.15930 0.83104 0.81803 0.83238 0.94056 1.11935 0.99894 0.21847 0.43261 0.29615 1.16000 0.83000 0.90687 0.79140 0.89414 0.89390 1.04277 0.00847 0.18948 0.23865 1.15903 0.83142 0.81043 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AuxInfo=1/0/N:19,17,18,15,16,11,12,8,9,14,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;;s5s13;s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s4;s14;s15;s16;s6;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628318 0.000000 1.626941 2.848015 0.000000 1.948265 2.752551 2.954544 0.000000 2.780810 3.973405 3.223436 1.362628 0.000000 6.040671 6.783241 6.733448 6.742080 6.862503 0.000000 1.851812 2.865595 2.828301 2.955217 3.454814 4.189019 0.000000 2.811508 3.169834 4.097252 3.609081 4.323892 3.727064 1.407408 0.000000 2.809588 4.102811 3.085815 3.816753 3.847661 3.728000 1.406868 2.472172 0.000000 4.652129 5.440186 5.391728 5.421789 5.617040 1.388563 2.800457 2.460987 2.461013 0.000000 4.117829 4.549182 5.221246 4.828632 5.334607 2.445425 2.415231 1.404087 2.840565 1.429986 0.000000 4.116836 5.240760 4.474134 4.985757 4.957890 2.446085 2.415053 2.840287 1.404613 1.429232 2.465776 0.000000 5.157870 6.355660 5.193087 3.689669 2.433430 8.434748 5.684598 6.547320 5.708049 7.374535 7.338981 6.603576 0.000000 4.000738 5.020540 4.310053 2.333580 1.320909 7.974664 4.762966 5.546735 5.107581 6.793108 6.516140 6.148061 1.467109 0.000000 6.426640 7.492415 6.454025 4.823766 3.705551 9.754050 7.057972 7.856486 7.128670 8.730823 8.654461 8.001774 1.423071 2.491157 0.000000 5.357407 6.778036 5.187601 4.273592 2.912668 7.829966 5.546859 6.513311 5.221992 6.877006 7.115462 5.959810 1.425000 2.529194 2.453581 0.000000 7.601331 8.774711 7.483888 6.108430 4.892538 10.445959 8.092750 8.933810 7.971439 9.527137 9.613257 8.728962 2.461841 3.792139 1.411134 2.831667 0.000000 6.718444 8.169589 6.421173 5.679541 4.318481 8.677051 6.813036 7.776808 6.323248 7.863032 8.253678 6.905470 2.456019 3.811300 2.823309 1.407470 2.448901 0.000000 7.731442 9.077062 7.474337 6.470897 5.142528 9.963194 7.991827 8.903693 7.628296 9.145473 9.439862 8.251463 2.843770 4.310490 2.447431 2.452493 1.414061 1.418142 0.000000 2.928029 2.734423 4.428863 3.560246 4.543639 4.623377 2.176701 1.094592 3.456209 3.460575 2.181867 3.934529 6.842160 5.681232 8.066750 7.023207 9.244164 8.346363 9.372484 0.000000 2.920194 4.401258 2.610772 3.918307 3.711285 4.627040 2.173321 3.454331 1.094465 3.462117 3.934589 2.185119 5.357349 4.900500 6.771986 4.760636 7.537764 5.797725 7.124016 4.344724 0.000000 4.978751 5.149963 6.199465 5.572125 6.171391 2.687214 3.412249 2.167366 3.936500 2.191340 1.095947 3.459714 8.151620 7.290563 9.412007 8.000516 10.389998 9.129569 10.267717 2.513738 5.030492 0.000000 4.977326 6.206226 5.060293 5.811284 5.586238 2.688340 3.412056 3.936275 2.167841 2.190536 3.459783 1.095995 6.947381 6.699116 8.324837 6.101173 8.898968 6.864801 8.255764 5.030498 2.518679 4.367269 0.000000 2.444845 2.713560 3.373484 1.046681 2.092397 7.670637 3.787865 4.322924 4.756935 6.340707 5.620058 5.959909 4.075500 2.620308 4.996726 4.903723 6.360440 6.282680 6.912156 4.047257 4.823492 6.277433 6.809381 0.000000 4.435189 5.138686 4.888747 2.607861 2.121787 8.750206 5.402724 6.041834 5.952731 7.548162 7.097309 7.022260 2.203877 1.108169 2.674188 3.499599 4.083088 4.659333 4.898469 5.981922 5.818933 7.779520 7.656664 2.466886 0.000000 6.641089 7.503694 6.790626 4.906176 4.014575 10.351312 7.445043 8.154796 7.702148 9.279933 9.045752 8.641435 2.183720 2.696464 1.097453 3.448355 2.176888 3.920762 3.441101 8.220716 7.410422 9.742310 9.067379 4.860530 2.406593 0.000000 4.647954 6.165471 4.454851 3.877925 2.588241 6.861710 4.639138 5.666950 4.181165 5.892213 6.216785 4.904834 2.172139 2.739006 3.438454 1.094625 3.926145 2.185679 3.451856 6.281611 3.704020 7.153154 5.030719 4.669757 3.832708 4.342970 0.000000 6.621327 7.506793 7.118355 7.335634 7.303384 1.016090 4.792109 4.555930 4.056853 2.100550 3.371963 2.660551 8.694563 8.383408 10.009217 7.937729 10.585765 8.654457 9.973988 5.519534 4.789235 3.700856 2.468926 8.307268 9.237558 10.691375 6.953006 0.000000 6.620647 7.179708 7.468081 7.260338 7.488249 1.016109 4.791185 4.054731 4.556163 2.100535 2.658859 3.372218 9.101767 8.577426 10.386048 8.584209 11.114306 9.452482 10.693313 4.783292 5.522135 2.466528 3.701918 8.137418 9.277753 10.925230 7.658762 1.742643 0.000000 8.562964 9.659183 8.459473 6.998309 5.849115 11.485484 9.122694 9.928383 9.048646 10.577579 10.624343 9.809854 3.452471 4.665352 2.175347 3.927293 1.095627 3.443410 2.179927 10.184489 8.621668 11.368716 9.986628 7.148060 4.762072 2.503724 5.021753 11.633553 12.128885 0.000000 7.138274 8.671409 6.737482 6.329819 4.987253 8.480666 7.030597 8.020586 6.332947 7.782781 8.356378 6.758092 3.448029 4.697203 3.919201 2.171324 3.441012 1.095894 2.180654 8.705144 5.760680 9.255032 6.545631 7.030141 5.627430 5.016653 2.519692 8.331809 9.300477 4.348130 0.000000 8.767010 10.143055 8.444032 7.554619 6.218112 10.695172 8.962492 9.879427 8.506049 9.960059 10.343502 9.044847 3.939452 5.406147 3.440843 3.443928 2.180996 2.184674 1.095683 10.390097 7.971347 11.168664 8.950377 8.006383 5.974089 4.346530 4.358322 10.628593 11.435581 2.513295 2.512639 0.000000 0.4937508 0.1659715 0.1369023 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 8792 LenP2D= 27585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.22D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 211 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1213.93543184543 -1213.76263242838 0.172799417043 -1214.31849094725 -0.555858518866 -1214.38660669566 -0.068115748411 -1214.51916840517 -0.132561709511 -1214.53747187103 -0.018303465858 -1214.53964752280 -0.002175651769 -1214.54000491922 -0.000357396418 -1214.54001885248 -0.000013933269 -1214.54002303271 -0.000004180228 -1214.54009869489 -0.000075662174 -1214.54009874820 -0.000000053313 -1214.54009897732 -0.000000229123 -1214.54009919700 -0.000000219679 -1214.54009922050 -0.000000023503 -1214.54009922177 -0.000000001263 -1214.54009922187 -0.000000000100 -1214.54009922190 -0.000000000032 -1214.54009922187 0.000000000033 -1214.54009922 19 1.211551246590e+03 -5.820324923889e+03 1.908786608946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 498073600 MDV= 180369171 LenX= 180369171 LenY= 180318554 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.45026963e-01 2.77963593e+00 1.56132365e+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 27 28 29 30 31 32 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034424193 0.108291245 0.039620478 0.100969943 -0.114505493 0.095551073 -0.037511679 -0.028525014 -0.166292957 -0.064002846 0.016372091 0.016597695 0.043713241 -0.025062189 -0.002678818 -0.006002323 -0.016478996 -0.001721671 0.005634394 0.015710437 -0.000317340 0.008962630 0.004092014 0.015311605 -0.005871695 0.013299979 -0.012700762 0.014662357 0.041317327 0.004403378 0.005327338 -0.012030414 0.013932102 -0.010229670 -0.003071404 -0.014948647 0.016044446 -0.009304042 0.001311325 -0.016956022 -0.005445643 0.018384498 -0.008966319 -0.004320340 0.010177255 0.002049549 0.014628173 -0.017158428 -0.008921876 -0.001505529 0.006690676 0.004751888 0.004090835 -0.007419846 -0.012451307 0.008211268 -0.001994761 0.001565930 -0.007084957 0.001752610 -0.002587471 -0.005214498 -0.003923908 0.003587332 0.002274826 0.004205679 -0.000781410 0.004817774 -0.003443842 0.003343254 -0.005404593 0.000104671 -0.002185336 -0.000632570 0.001482463 0.001201117 -0.005063372 0.004819096 0.006400455 -0.003769665 0.000418309 0.000420021 0.003901335 -0.001213758 0.002236256 0.002939302 0.001938655 -0.005373262 -0.000411043 0.003450657 0.000663375 0.003965207 -0.004970650 -0.005268117 0.003917950 -0.001366838 0.166292957 0.030715855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1214.61918538840 -1214.61923215238 -0.000046763979 -1214.61922777726 0.000004375127 -1214.61923257271 -0.000004795459 -1214.61923265057 -0.000000077859 -1214.61923270421 -0.000000053641 -1214.61923271061 -0.000000006392 -1214.61923271091 -0.000000000301 -1214.61923271094 -0.000000000031 -1214.61923271096 -0.000000000019 -1214.61923271 10 1.209593349198e+03 -5.702754101956e+03 1.851673063492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 498073600 MDV= 180369171 LenX= 180369171 LenY= 180318554 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.291447 -18.764445 -18.762263 -14.060222 -14.046202 -14.033736 -9.979295 -9.949982 -9.945853 -9.934165 -9.933230 -9.925202 -9.924544 -9.922847 -9.912069 -9.910764 -9.910444 -9.909421 -9.905881 -7.882943 -5.902875 -5.900930 -5.900114 -0.973274 -0.930552 -0.877284 -0.867562 -0.793891 -0.785990 -0.749631 -0.705366 -0.702020 -0.682010 -0.676311 -0.628426 -0.587215 -0.583806 -0.555256 -0.548931 -0.533472 -0.501839 -0.498140 -0.482808 -0.475392 -0.456320 -0.441391 -0.420304 -0.415225 -0.414158 -0.399840 -0.392818 -0.387799 -0.380302 -0.375584 -0.370959 -0.365884 -0.360886 -0.328411 -0.326959 -0.314997 -0.303262 -0.301597 -0.267890 -0.255248 -0.249421 -0.247204 -0.239246 -0.235936 -0.229853 -0.228735 -0.201317 -0.191938 -0.102561 -0.070994 -0.066384 -0.056994 -0.039891 -0.014966 0.000304 0.015603 0.020878 0.041581 0.069947 0.085418 0.086502 0.095641 0.100114 0.103032 0.105133 0.126788 0.129805 0.138195 0.141278 0.147998 0.154260 0.158107 0.169716 0.184667 0.202432 0.207614 0.216543 0.220853 0.225395 0.254346 0.259462 0.262605 0.265892 0.273048 0.289691 0.296411 0.302458 0.313327 0.319391 0.322303 0.329283 0.331370 0.337992 0.348823 0.360103 0.362675 0.367440 0.370048 0.374402 0.377775 0.378570 0.383930 0.392851 0.395985 0.401588 0.406789 0.409914 0.414617 0.417355 0.420894 0.427496 0.438330 0.441921 0.451686 0.464455 0.473922 0.479595 0.482851 0.497089 0.504693 0.524381 0.547966 0.565757 0.585920 0.600253 0.605803 0.608646 0.611103 0.625684 0.629013 0.633073 0.641166 0.657368 0.663843 0.687009 0.695079 0.704328 0.711569 0.730904 0.750113 0.777407 0.779411 0.798257 0.818593 0.836620 0.848824 0.883788 0.889434 0.903241 0.915308 0.918416 0.942514 0.947294 0.963252 0.990265 0.998513 1.007916 1.019882 1.037010 1.042056 1.051238 1.105985 1.109110 1.156687 1.177444 1.180564 1.198313 1.220503 1.258395 1.318106 1.348112 1.378113 1.436165 1.451485 1.475088 1.485672 1.569537 5.075502 5.083746 5.139867 7.395521 22.255373 22.277718 22.507669 22.515283 22.550548 22.554323 22.590908 22.608168 22.654420 22.679927 22.687326 22.754157 22.771247 31.380163 31.467921 31.510145 41.439185 41.446801 191.637006 121.098044 29.118735 29.118929 22.047804 22.046648 22.046800 15.958104 15.953184 15.954703 15.954928 15.954947 15.955116 15.955145 15.955076 15.955063 15.956082 15.956303 15.955952 15.954745 18.406629 17.468695 17.475176 17.476369 2.487572 2.188719 2.854346 1.852404 1.634389 1.562158 1.906587 1.917110 1.618589 1.689245 1.671448 2.365510 1.630269 1.430770 1.710688 1.607023 1.563353 1.241019 1.389761 1.304347 1.661541 1.349319 2.058500 1.597567 1.484861 1.316836 1.290582 1.434166 2.260409 1.330938 1.197923 1.615360 1.238394 1.394375 1.336310 1.144648 1.443941 1.361772 1.304920 1.975559 1.462450 1.322638 2.023340 2.215682 2.179485 1.138673 2.090760 1.520276 1.696965 2.733804 1.906476 2.503696 1.403936 1.382658 2.423134 1.671632 2.587965 2.939781 1.418933 1.405790 1.195308 1.805397 1.329940 1.440448 1.402182 1.466049 1.447776 1.161997 1.237742 1.290100 1.428657 1.462760 1.609345 1.541800 1.713788 1.411613 0.952613 1.108408 1.277592 1.014443 1.471631 1.258174 1.308412 1.299702 1.286756 1.305544 1.399308 1.351731 1.411254 1.562046 1.567657 1.654481 1.765967 1.785495 1.787880 1.699404 1.762051 1.722946 1.867663 1.726878 1.935609 2.214002 1.798497 1.780769 1.817481 2.095499 1.792470 1.698907 2.037551 2.181743 2.001373 1.976625 2.371375 2.226543 2.194626 1.827362 2.114495 1.860461 1.724528 2.069988 2.238213 2.307117 2.456322 2.455420 2.361908 2.456387 2.514454 2.772771 2.660138 3.096551 2.117848 2.279230 2.156444 1.970261 2.305721 2.623589 2.376169 2.520095 2.496963 2.533049 2.466752 2.744118 2.576049 2.742796 2.642776 2.484006 2.679981 3.122163 2.896357 2.916349 2.950047 2.846167 2.884393 2.915875 2.997088 2.926997 2.980266 2.915900 3.091847 2.997233 3.063016 3.085381 2.709282 2.625888 2.684833 2.790700 2.655337 2.707406 3.232520 2.721578 2.813592 2.983885 3.419523 4.511968 3.616398 3.136560 3.500971 4.525143 13.876134 13.817434 13.880486 29.746898 57.409564 57.411962 57.410679 57.409223 57.405924 57.406464 57.401971 57.392976 57.389108 57.396511 57.397483 57.382955 57.380461 80.093283 80.070974 80.048024 105.854533 105.853598 495.398277 1.209593349198D+03 PT5465.800S Mon Jan 8 13:53:07 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 27 28 29 30 31 32 S O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 1.175500 -0.560184 -0.526950 -0.646843 0.044310 -0.698873 -0.149185 -0.233870 -0.188717 0.538468 -0.399122 -0.413862 0.453112 -0.320755 -0.397038 -0.360531 -0.228958 -0.228328 -0.236766 0.273866 0.279415 0.234024 0.234313 0.324910 0.206427 0.234230 0.268713 0.308655 0.307618 0.235041 0.234684 0.236697 0.00000 -14.03374 -9.97930 -9.94998 -9.94585 -9.93417 -9.93323 -9.92520 -9.92454 -9.92285 -9.91207 -9.91076 -9.91044 -9.90942 -9.90588 -7.88294 -5.90287 -5.90093 -5.90011 -0.97327 -0.93055 -0.87728 -0.86756 -0.79389 -0.78599 -0.74963 -0.70537 -0.70202 -0.68201 -0.67631 -0.62843 -0.58722 -0.58381 -0.55526 -0.54893 -0.53347 -0.50184 -0.49814 -0.48281 -0.47539 -0.45632 -0.44139 -0.42030 -0.41523 -0.41416 -0.39984 -0.39282 -0.38780 -0.38030 -0.37558 -0.37096 -0.36588 -0.36089 -0.32841 -0.32696 -0.31500 -0.30326 -0.30160 -0.26789 -0.25525 -0.24942 -0.24720 -0.23925 -0.23594 -0.22985 -0.22873 -0.20132 -0.19194 -0.10256 -0.07099 -0.06638 -0.05699 -0.03989 -0.01497 0.00030 0.01560 0.02088 0.04158 0.06995 0.08542 0.08650 0.09564 0.10011 0.10303 0.10513 0.12679 0.12981 0.13820 0.14128 0.14800 0.15426 0.15811 0.16972 0.18467 0.20243 0.20761 0.21654 0.22085 0.22540 0.25435 0.25946 0.26260 0.26589 0.27305 0.28969 0.29641 0.30246 0.31333 0.31939 0.32230 0.32928 0.33137 0.33799 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74107 1.22732 0.97844 1.00437 1.15048 0.58407 1.79703 1.79758 1.79569 0.20965 0.20874 0.20867 0.69349 0.71058 0.68956 0.46820 0.44386 0.32988 1.13287 0.85889 0.98036 1.01498 1.09311 1.04619 1.12019 0.43542 0.40453 0.45427 1.13288 0.85887 0.98261 1.01422 1.16416 1.24263 0.84796 0.47217 0.50085 0.29944 1.15971 0.83060 0.85825 0.87999 0.94013 0.99653 0.98474 0.21320 0.23908 0.38941 1.15979 0.83028 0.89100 0.74487 0.91012 1.00192 0.98123 -0.02919 0.21993 0.26634 1.15903 0.83141 0.81186 0.75843 1.11795 0.98554 1.05282 0.41568 0.23265 0.32043 1.17436 0.81399 0.74484 0.57815 0.87360 0.79769 0.92885 0.15822 -0.03613 0.03939 1.17440 0.81406 0.75712 0.53466 0.80798 0.92242 0.87890 0.11274 0.08284 0.12440 1.17440 0.81405 0.75729 0.53916 0.82950 0.88700 0.89162 0.19694 -0.03994 0.16271 1.17447 0.81412 0.77378 0.30616 0.81560 0.83492 0.89705 0.04540 -0.05473 -0.12120 1.17432 0.81417 0.74617 0.53652 0.86097 0.88853 0.88373 0.23161 0.09466 0.15401 1.17431 0.81417 0.74574 0.53687 0.84418 0.90984 0.88003 0.17284 0.17562 0.13355 1.17439 0.81401 0.76124 0.40066 0.90727 0.85944 0.83392 -0.16174 -0.04989 0.01853 1.17437 0.81415 0.76462 0.51701 0.85760 0.88425 0.85543 0.02579 0.22533 0.23540 1.17440 0.81407 0.75282 0.55230 0.91019 0.86657 0.83088 0.05075 0.21057 0.22356 1.17439 0.81404 0.75411 0.55820 0.94970 0.84455 0.81387 0.15943 0.11958 0.16899 1.17442 0.81417 0.75630 0.51638 0.93190 0.85101 0.82222 0.13456 0.07456 0.14570 1.17442 0.81415 0.75604 0.52052 0.90880 0.86619 0.82869 -0.04387 0.18344 0.20888 1.17443 0.81418 0.75742 0.52349 0.92297 0.85656 0.81810 0.08288 0.13619 0.14968 0.50800 0.21532 0.50680 0.21155 0.51341 0.25576 0.51341 0.25577 0.48474 0.21970 0.51269 0.27522 0.51543 0.26052 0.51223 0.22258 0.49385 0.19078 0.49385 0.19085 0.51592 0.25631 0.51591 0.25808 0.51570 0.25489 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.961330 -0.540815 -0.515793 -0.491653 0.023731 -0.685803 -0.072943 -0.209518 -0.212730 0.514423 -0.384692 -0.387163 0.442178 -0.353943 -0.386095 -0.356868 -0.221213 -0.217244 -0.235903 0.276673 0.281643 0.230824 0.230825 0.295561 0.212094 0.224048 0.265190 0.315374 0.315302 0.227768 0.226002 0.229409 0.00000 1.54573875e-01 2.69772546e+00 9.11029653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3929 6.8569 2.3156 7.2480 -93.8218 -108.5705 -118.1758 30.2979 3.1240 -12.7277 13.0342 -1.7145 -11.3198 30.2979 3.1240 -12.7277 -38.0019 131.9973 -1.1688 19.0770 130.7253 43.9749 0.3870 25.0279 1.0359 28.6484 -6742.4014 -1976.7583 -637.2087 234.1877 152.9807 325.0744 2.2901 47.5749 43.7786 -1331.6038 -1325.2428 -445.9889 5.7324 11.9961 5.8866 0 -1214.6192327 6.888E-9 3.008E-5 9.690641,-1.2746597,-8.4159814,22.5257122,2.3226048,-9.4627185 C01 [X(C13H13N3O2S1)] 0.1545739 2.6977255 0.9110297 @ -0.000149238 0.000090063 -0.000103609 0.000109578 -0.000097127 0.000091826 -0.000003181 0.000022793 0.000043804 0.000008526 -0.000022981 0.000004209 -0.000013045 -0.000025286 -0.000004763 -0.000006570 -0.000015863 -0.000001865 0.000015549 -0.000010495 0.000013026 0.000023637 0.000009412 0.000000239 0.000008373 0.000019834 -0.000009747 0.000007007 0.000022085 -0.000000791 -0.000006704 -0.000020161 0.000002158 -0.000010401 -0.000018919 -0.000004734 -0.000004601 0.000022348 -0.000002939 0.000042307 -0.000046006 -0.000008241 0.000005428 0.000000364 0.000006633 -0.000007022 0.000000283 -0.000003722 0.000000184 0.000000672 -0.000003027 0.000003445 -0.000001234 0.000002412 -0.000000683 -0.000000025 -0.000001910 -0.000006304 -0.000004090 -0.000001606 -0.000001054 -0.000006077 0.000003634 -0.000001302 0.000004488 0.000000420 0.000000947 0.000001666 0.000000941 -0.000013750 0.000052665 -0.000016518 -0.000009229 0.000016367 0.000001673 -0.000001706 0.000002824 0.000001873 0.000000845 -0.000001141 -0.000000355 0.000003094 0.000001914 -0.000001556 0.000001081 0.000003533 -0.000002680 0.000001662 0.000000247 -0.000000293 0.000000354 -0.000002161 -0.000003262 0.000002776 0.000000010 -0.000001228 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,11,12,8,9,14,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;;s5s13;s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s4;s14;s15;s16;s6;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000226984 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.22299999999984 0 1 AuxInfo=1/0/N:19,17,18,15,16,11,12,8,9,14,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;;s5s13;s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s4;s14;s15;s16;s6;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10878.inp" -scrdir="/scratch/" chk=000226984-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 000226984 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000050 0.087446 0.030590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.154549e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.8684603327 224 520 224 72 72 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,11,12,8,9,14,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;;s5s13;s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s4;s14;s15;s16;s6;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628318 0.000000 1.626941 2.848014 0.000000 1.948265 2.752550 2.954544 0.000000 2.780809 3.973405 3.223436 1.362628 0.000000 6.040672 6.783242 6.733448 6.742080 6.862503 0.000000 1.851812 2.865595 2.828301 2.955217 3.454814 4.189020 0.000000 2.811509 3.169835 4.097253 3.609082 4.323892 3.727064 1.407409 0.000000 2.809588 4.102811 3.085815 3.816753 3.847661 3.728001 1.406867 2.472172 0.000000 4.652129 5.440187 5.391728 5.421789 5.617039 1.388563 2.800458 2.460988 2.461013 0.000000 4.117829 4.549182 5.221246 4.828632 5.334607 2.445425 2.415232 1.404087 2.840565 1.429986 0.000000 4.116835 5.240760 4.474133 4.985757 4.957889 2.446086 2.415052 2.840287 1.404613 1.429231 2.465776 0.000000 5.157870 6.355659 5.193087 3.689669 2.433430 8.434749 5.684598 6.547320 5.708049 7.374534 7.338981 6.603576 0.000000 4.000738 5.020540 4.310053 2.333581 1.320909 7.974665 4.762967 5.546736 5.107581 6.793109 6.516140 6.148061 1.467108 0.000000 6.426639 7.492415 6.454024 4.823765 3.705551 9.754050 7.057972 7.856487 7.128670 8.730823 8.654461 8.001773 1.423070 2.491156 0.000000 5.357407 6.778036 5.187602 4.273593 2.912669 7.829967 5.546859 6.513312 5.221992 6.877006 7.115462 5.959810 1.425000 2.529194 2.453581 0.000000 7.601330 8.774710 7.483888 6.108430 4.892538 10.445959 8.092750 8.933810 7.971438 9.527137 9.613256 8.728962 2.461841 3.792139 1.411134 2.831666 0.000000 6.718444 8.169589 6.421173 5.679541 4.318481 8.677051 6.813036 7.776808 6.323248 7.863031 8.253677 6.905469 2.456019 3.811299 2.823309 1.407469 2.448901 0.000000 7.731441 9.077062 7.474337 6.470898 5.142529 9.963194 7.991827 8.903693 7.628296 9.145473 9.439862 8.251463 2.843771 4.310490 2.447432 2.452493 1.414062 1.418142 0.000000 2.928029 2.734423 4.428863 3.560246 4.543639 4.623378 2.176701 1.094592 3.456209 3.460576 2.181867 3.934529 6.842160 5.681233 8.066750 7.023207 9.244163 8.346362 9.372484 0.000000 2.920193 4.401258 2.610772 3.918307 3.711284 4.627039 2.173321 3.454331 1.094464 3.462117 3.934588 2.185119 5.357348 4.900500 6.771985 4.760636 7.537763 5.797724 7.124016 4.344724 0.000000 4.978751 5.149964 6.199465 5.572124 6.171391 2.687214 3.412250 2.167365 3.936499 2.191340 1.095947 3.459713 8.151619 7.290563 9.412006 8.000516 10.389997 9.129568 10.267716 2.513738 5.030491 0.000000 4.977326 6.206227 5.060293 5.811285 5.586238 2.688340 3.412056 3.936275 2.167842 2.190535 3.459783 1.095995 6.947381 6.699116 8.324837 6.101173 8.898967 6.864800 8.255763 5.030498 2.518678 4.367269 0.000000 2.444845 2.713560 3.373484 1.046681 2.092397 7.670637 3.787865 4.322925 4.756934 6.340707 5.620058 5.959908 4.075499 2.620308 4.996726 4.903723 6.360440 6.282679 6.912156 4.047257 4.823492 6.277433 6.809380 0.000000 4.435189 5.138686 4.888747 2.607861 2.121787 8.750207 5.402724 6.041834 5.952731 7.548162 7.097309 7.022259 2.203877 1.108169 2.674187 3.499599 4.083088 4.659333 4.898470 5.981921 5.818932 7.779520 7.656664 2.466886 0.000000 6.641089 7.503694 6.790627 4.906177 4.014576 10.351313 7.445043 8.154796 7.702148 9.279933 9.045752 8.641435 2.183720 2.696464 1.097453 3.448356 2.176888 3.920762 3.441102 8.220716 7.410422 9.742310 9.067379 4.860530 2.406593 0.000000 4.647954 6.165471 4.454851 3.877925 2.588241 6.861711 4.639138 5.666951 4.181166 5.892213 6.216785 4.904834 2.172138 2.739006 3.438453 1.094624 3.926144 2.185678 3.451855 6.281611 3.704020 7.153154 5.030719 4.669756 3.832708 4.342970 0.000000 6.621327 7.506794 7.118355 7.335634 7.303384 1.016089 4.792109 4.555929 4.056854 2.100550 3.371962 2.660551 8.694563 8.383408 10.009217 7.937730 10.585765 8.654456 9.973987 5.519534 4.789235 3.700855 2.468927 8.307267 9.237558 10.691375 6.953006 0.000000 6.620648 7.179709 7.468081 7.260339 7.488249 1.016110 4.791185 4.054731 4.556164 2.100536 2.658859 3.372219 9.101767 8.577427 10.386048 8.584210 11.114306 9.452482 10.693313 4.783292 5.522135 2.466527 3.701919 8.137418 9.277753 10.925231 7.658762 1.742643 0.000000 8.562964 9.659183 8.459472 6.998310 5.849115 11.485484 9.122694 9.928383 9.048646 10.577579 10.624342 9.809853 3.452471 4.665352 2.175348 3.927292 1.095627 3.443410 2.179928 10.184489 8.621668 11.368715 9.986628 7.148059 4.762072 2.503724 5.021753 11.633552 12.128885 0.000000 7.138274 8.671410 6.737483 6.329820 4.987254 8.480667 7.030598 8.020587 6.332948 7.782781 8.356378 6.758093 3.448029 4.697203 3.919201 2.171324 3.441011 1.095894 2.180654 8.705144 5.760680 9.255032 6.545631 7.030141 5.627430 5.016654 2.519693 8.331809 9.300478 4.348129 0.000000 8.767010 10.143054 8.444031 7.554619 6.218112 10.695173 8.962492 9.879428 8.506050 9.960059 10.343502 9.044847 3.939452 5.406147 3.440843 3.443927 2.180996 2.184674 1.095683 10.390097 7.971347 11.168663 8.950377 8.006382 5.974089 4.346530 4.358321 10.628593 11.435581 2.513295 2.512638 0.000000 C13H13N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.22299999999984 AuxInfo=1/0/N:19,17,18,15,16,11,12,8,9,14,13,10,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:32SO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;;s5s13;s13;s13;s15;s16;s17s18;s8;s9;s11;s12;s4;s14;s15;s16;s6;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4937508 0.1659715 0.1369023 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= 10440 NPrTT= 53087 LenC2= 8792 LenP2D= 27585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.22D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1213.97770384404 -1213.44546247134 0.532241372703 -1214.03031126089 -0.584848789551 -1214.28080349207 -0.250492231178 -1214.49791788814 -0.217114396075 -1214.55655160501 -0.058633716867 -1214.61340504544 -0.056853440430 -1214.61735234668 -0.003947301237 -1214.61890328088 -0.001550934207 -1214.61919882822 -0.000295547337 -1214.61922778731 -0.000028959090 -1214.61923258869 -0.000004801381 -1214.61919539628 0.000037192410 -1214.61919406074 0.000001335538 -1214.61919576600 -0.000001705257 -1214.61919588364 -0.000000117635 -1214.61919612795 -0.000000244318 -1214.61919614205 -0.000000014099 -1214.61919614304 -0.000000000990 -1214.61919614316 -0.000000000121 -1214.61919614315 0.000000000010 -1214.61919614319 -0.000000000036 -1214.61919614 22 1.209593644802e+03 -5.702754635944e+03 1.851673334666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237464. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.11D-14 1.01D-09 XBig12= 1.00D+03 2.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.11D-14 1.01D-09 XBig12= 2.49D+02 2.58D+00. 96 vectors produced by pass 2 Test12= 1.11D-14 1.01D-09 XBig12= 1.31D+00 1.24D-01. 96 vectors produced by pass 3 Test12= 1.11D-14 1.01D-09 XBig12= 8.09D-04 3.29D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.01D-09 XBig12= 1.70D-07 3.80D-05. 13 vectors produced by pass 5 Test12= 1.11D-14 1.01D-09 XBig12= 1.48D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.01D-09 XBig12= 2.18D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.182 7.097 221.656 9.435 24.539 138.179 592.630 54.584 479.605 33.758 75.199 330.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1950.700S Mon Jan 8 14:01:55 2018 -88.29145 -18.76443 -18.76226 -14.06022 -14.04619 -14.03373 -9.97929 -9.94997 -9.94585 -9.93416 -9.93322 -9.92519 -9.92453 -9.92284 -9.91207 -9.91077 -9.91045 -9.90942 -9.90588 -7.88294 -5.90287 -5.90093 -5.90011 -0.97327 -0.93055 -0.87728 -0.86756 -0.79388 -0.78599 -0.74963 -0.70537 -0.70202 -0.68201 -0.67631 -0.62843 -0.58721 -0.58381 -0.55525 -0.54893 -0.53347 -0.50182 -0.49814 -0.48281 -0.47539 -0.45632 -0.44139 -0.42030 -0.41523 -0.41416 -0.39985 -0.39282 -0.38780 -0.38030 -0.37558 -0.37096 -0.36588 -0.36088 -0.32841 -0.32696 -0.31500 -0.30326 -0.30160 -0.26789 -0.25525 -0.24942 -0.24720 -0.23924 -0.23593 -0.22985 -0.22873 -0.20132 -0.19194 -0.10256 -0.07099 -0.06638 -0.05699 -0.03989 -0.01496 0.00030 0.01561 0.02089 0.04159 0.06995 0.08542 0.08650 0.09566 0.10012 0.10303 0.10513 0.12679 0.12981 0.13820 0.14128 0.14800 0.15428 0.15812 0.16972 0.18467 0.20244 0.20762 0.21657 0.22086 0.22540 0.25438 0.25946 0.26260 0.26593 0.27305 0.28972 0.29638 0.30247 0.31334 0.31943 0.32236 0.32930 0.33140 0.33800 0.34883 0.36010 0.36269 0.36745 0.37006 0.37443 0.37777 0.37855 0.38392 0.39286 0.39605 0.40161 0.40678 0.40991 0.41462 0.41737 0.42093 0.42750 0.43834 0.44192 0.45171 0.46447 0.47392 0.47958 0.48289 0.49710 0.50467 0.52439 0.54796 0.56576 0.58592 0.60026 0.60580 0.60865 0.61111 0.62568 0.62903 0.63304 0.64114 0.65738 0.66384 0.68702 0.69508 0.70434 0.71157 0.73090 0.75011 0.77741 0.77942 0.79826 0.81859 0.83662 0.84882 0.88380 0.88943 0.90324 0.91531 0.91843 0.94251 0.94728 0.96325 0.99026 0.99854 1.00790 1.01989 1.03697 1.04209 1.05122 1.10596 1.10912 1.15670 1.17747 1.18057 1.19831 1.22051 1.25840 1.31811 1.34813 1.37813 1.43616 1.45150 1.47509 1.48568 1.56952 5.07551 5.08375 5.13988 7.39552 22.25538 22.27772 22.50767 22.51529 22.55055 22.55433 22.59090 22.60818 22.65442 22.67993 22.68734 22.75417 22.77125 31.38017 31.46792 31.51015 41.43920 41.44681 191.63701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.961269 -0.540792 -0.515815 -0.491672 0.023729 -0.685824 -0.072824 -0.209577 -0.212743 0.514493 -0.384801 -0.387035 0.442230 -0.353965 -0.386126 -0.356912 -0.221220 -0.217268 -0.235897 0.276660 0.281615 0.230854 0.230793 0.295567 0.212125 0.224071 0.265205 0.315369 0.315303 0.227766 0.226011 0.229409 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 17 18 19 S O O N N N C C C C C C C C C C C C C 0.961269 -0.540792 -0.515815 -0.196105 0.023729 -0.055152 -0.072824 0.067083 0.068872 0.514493 -0.153946 -0.156243 0.442230 -0.141840 -0.162055 -0.091708 0.006546 0.008743 -0.006488 0.00000 -3.25608293e-01 2.58111445e+00 -1.16813000e+00 3.23182407e+02 7.09687086e+00 2.21655725e+02 9.43501728e+00 2.45392229e+01 1.38178814e+02 -7.1442 -2.6792 -0.0015 0.0011 0.0016 3.4370 13.3428 25.1539 27.0977 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9091 25.0660 26.9268 52.5240 69.5170 109.6512 121.4411 133.3750 166.2589 196.5811 219.5654 231.8743 262.4384 291.2980 311.5973 343.3273 387.9765 397.6444 402.9267 404.6787 413.3608 415.0382 433.4481 452.4680 496.1470 514.0884 521.9856 603.4226 614.8501 622.4996 636.2257 697.6792 719.2949 738.7819 769.8927 802.4618 815.6653 817.1546 835.6977 852.3755 860.1999 907.4680 939.4710 948.9650 955.6804 969.6491 981.9169 982.7620 987.1148 1000.5622 1020.7739 1022.1788 1034.3030 1054.2666 1085.9514 1132.4300 1172.1419 1182.2863 1184.9495 1238.6113 1273.4218 1301.1146 1320.6898 1323.6966 1373.4892 1397.6710 1400.3494 1436.2321 1438.1687 1483.1475 1491.2623 1554.5078 1586.1546 1588.9038 1611.4593 1614.7735 1648.4564 2990.2683 3117.1946 3128.8081 3134.9881 3137.1383 3142.3290 3157.4804 3164.2799 3167.7259 3168.4090 3214.5862 3561.7993 3700.6797 6.1084 3.8415 3.7859 7.3928 5.4988 5.7250 5.6625 7.2980 8.6316 8.2628 3.4859 7.7488 4.4593 6.4039 5.3804 4.8815 5.6448 10.2399 3.2960 2.9266 1.0935 2.4457 1.3688 5.1269 3.0414 3.4536 2.8225 6.0798 6.4548 6.8968 4.6336 1.7517 2.8834 2.0308 1.7501 6.8265 5.5457 1.3525 1.8387 1.2592 3.5990 1.4111 1.5824 12.4569 1.3621 1.3720 4.7774 1.3835 6.2004 1.3329 2.5980 1.4499 3.2807 2.5907 1.6216 1.1948 1.0599 1.1115 1.1157 1.8952 1.2357 1.2940 1.3902 2.4886 2.6246 3.0614 5.2569 3.8531 2.3514 2.4623 2.9400 6.2161 7.3401 5.7831 6.0888 4.7592 1.2286 1.0873 1.0872 1.0868 1.0894 1.0892 1.0922 1.0960 1.0957 1.0965 1.1002 1.0740 1.0453 1.1040 0.0006 0.0014 0.0016 0.0120 0.0157 0.0406 0.0492 0.0765 0.1406 0.1881 0.0990 0.2455 0.1810 0.3202 0.3078 0.3390 0.5006 0.9540 0.3153 0.2824 0.1101 0.2482 0.1515 0.6184 0.4411 0.5378 0.4531 1.3043 1.4377 1.5746 1.1051 0.5024 0.8790 0.6531 0.6112 2.5900 2.1739 0.5321 0.7566 0.5390 1.5690 0.6847 0.8229 6.6094 0.7329 0.7600 2.7139 0.7873 3.5596 0.7862 1.5949 0.8926 2.0678 1.6966 1.1267 0.9028 0.8580 0.9154 0.9230 1.7131 1.1806 1.2907 1.4286 2.5691 2.9172 3.5236 6.0737 4.6828 2.8655 3.1912 3.8521 8.8503 10.8804 8.6021 9.3159 7.3115 1.9671 5.7282 6.2240 6.2684 6.3082 6.3158 6.3542 6.4378 6.4637 6.4825 6.5076 6.5391 7.8133 8.9083 1.8722 0.8471 0.1722 0.4824 1.5370 0.8710 3.6790 0.6002 9.2867 4.1653 24.5632 11.2495 4.5318 24.6555 14.9142 4.9549 34.8458 78.2977 2.2443 0.5972 0.1116 0.0547 231.1239 183.9999 68.1419 31.0575 30.2044 12.0716 0.7959 0.2479 2.4211 50.9027 9.6022 367.0511 45.7730 37.4709 80.8667 12.1764 74.7160 1.0596 53.0976 12.1096 20.8637 62.6194 0.4525 0.6204 6.3360 0.0398 0.2551 0.5663 9.6876 2.2816 5.3956 65.1826 8.1032 12.9822 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