Gaussian 09 GINC-KIMIK2070 CBGUSER 000226094 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1777999999999 0 1 AuxInfo=1/0/N:13,12,19,18,17,16,15,14,11,10,8,9,6,2,4,3,5,7,1/E:(11,12)(14,15,16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,19.3/rA:28S3O1O1O1O1O1ONNNCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s2s4;s3s5;s6s7;s1s8s9;s11;s12;s1;s10s14;s14;s15;s16;s17s18;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8931.inp" -scrdir="/scratch/" chk=000226094.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226094 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 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 7 11 14 8 9 8 9 10 10 11 11 15 12 13 20 21 22 23 24 15 16 17 18 25 19 26 19 27 28 1.9584 1.8579 1.773 1.2111 1.2203 1.2137 1.2109 1.2097 1.2705 1.5377 1.52 1.4472 1.5231 1.5214 1.1185 1.1167 1.0983 1.0975 1.0988 1.4104 1.3948 1.4095 1.3946 1.1005 1.388 1.0941 1.4091 1.0938 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 1 2 2 4 3 3 5 6 6 7 1 1 1 8 8 9 11 11 11 13 13 20 12 12 12 22 22 23 1 1 15 10 10 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 14 10 4 11 11 5 11 11 7 15 15 8 9 12 9 12 12 13 20 21 20 21 21 22 23 24 23 24 24 15 16 16 14 17 17 18 25 25 19 26 26 19 27 27 18 28 28 87.4712 105.4697 111.5973 127.2823 117.6057 115.0757 125.9295 116.0322 117.9907 122.9211 122.9321 114.1462 99.4219 105.6968 117.6765 111.7322 109.5804 112.0848 113.6589 109.2115 109.083 110.0217 109.5445 104.9533 112.5158 112.6611 110.589 107.0992 106.5744 107.049 110.9858 129.8148 119.1989 115.7994 122.564 121.6358 119.3716 120.9115 119.7085 118.3718 119.7323 121.8958 121.2107 119.5165 119.2724 120.2103 120.1538 119.6353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 7 7 1 1 11 11 14 14 -1 -2 192.9409 estimate D2E/DX2|estimate D2E/DX2 180.8325 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 14 10 10 10 14 14 14 7 7 11 11 1 1 2 2 2 4 4 4 3 3 3 5 5 5 6 6 7 7 1 1 1 8 8 8 9 9 9 11 11 11 20 20 20 21 21 21 1 1 16 16 1 1 15 15 10 10 14 14 14 14 25 25 15 15 26 26 16 16 27 27 1 7 7 7 1 1 1 1 1 1 1 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 11 11 11 11 11 11 14 14 14 14 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 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 19 19 19 19 19 19 19 19 10 8 9 12 8 9 12 15 16 15 16 6 15 1 9 12 1 9 12 1 8 12 1 8 12 14 17 14 17 13 20 21 13 20 21 13 20 21 22 23 24 22 23 24 22 23 24 10 17 10 17 18 25 18 25 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 28 -0.0222 173.5579 -72.6029 58.3922 173.3982 -70.7206 55.3226 -0.0229 -179.7719 179.1446 -0.6043 -179.6763 0.0601 -178.2449 70.5705 -54.2753 -0.275 -111.4596 123.6946 97.8427 -154.9954 -31.5551 -79.7991 27.3628 150.8031 179.6537 -0.657 -0.0827 179.6065 46.7702 -76.4942 169.3205 -65.7344 171.0012 56.8159 169.6243 46.3599 -67.8254 59.8328 -61.3648 178.884 -177.3468 61.4557 -58.2956 -62.4629 176.3395 56.5883 0.0619 -179.6305 179.8409 0.1486 179.4458 0.5015 -0.2857 -179.2299 -179.7298 0.1611 -0.0584 179.8325 0.3421 -179.4404 179.2993 -0.4832 0.1077 179.8275 -179.7807 -0.0608 -0.2537 -179.975 179.5293 -0.192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48011 LenC2= 8378 LenP2D= 27223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.10D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00285 0.00354 0.00461 0.00520 0.01167 0.01300 0.01659 0.01757 0.01999 0.02044 0.02085 0.02107 0.02134 0.02155 0.02848 0.03699 0.04109 0.04848 0.05004 0.05427 0.05435 0.05734 0.05785 0.06185 0.06510 0.08536 0.09281 0.12238 0.12933 0.15879 0.15974 0.15990 0.16002 0.16008 0.16020 0.16055 0.16896 0.17867 0.19880 0.22010 0.22125 0.22759 0.23827 0.24434 0.25009 0.25300 0.25463 0.26389 0.26673 0.27667 0.28430 0.30261 0.30867 0.31956 0.32216 0.32705 0.33618 0.33817 0.33902 0.34095 0.34348 0.34379 0.34688 0.36186 0.39142 0.41473 0.43624 0.45036 0.46247 0.47120 0.56140 0.69167 0.86483 0.95044 0.98101 0.99468 1.02599 RFO step: Lambda=-3.53599604D-07. 1 2 3 0.00128373 0.00000118 0.00000000 0.00001018 0.00001013 0.00001013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 4.88984 3.65118 3.50419 2.42112 2.43123 2.40763 2.41398 2.43475 2.45934 2.99038 2.96838 2.78119 2.89053 2.91823 2.08129 2.08930 2.08666 2.08508 2.08497 2.69714 2.67881 2.67409 2.66576 2.06426 2.65274 2.06633 2.67359 2.06896 2.06701 1.34439 1.79367 1.77630 2.20817 1.99552 2.07922 2.19630 2.04114 2.04505 2.15769 2.08005 2.04541 1.81490 1.93080 2.04984 1.78914 1.89185 1.96176 1.97416 1.89892 1.87273 1.92129 1.92590 1.86714 1.95566 1.95184 1.90140 1.88827 1.87657 1.88746 2.08513 2.15452 2.04310 2.11686 2.03592 2.13017 2.11212 2.11016 2.06065 2.08960 2.06064 2.13289 2.11092 2.07394 2.09824 2.07969 2.09756 2.10575 3.13806 2.82151 -0.26626 2.70313 -1.61039 0.70044 2.96378 -1.40990 0.87420 0.15113 -2.95779 -2.67038 0.50389 -2.83869 0.31251 3.08744 1.07532 -1.00202 -0.07766 -2.08978 2.11607 1.94347 -2.41344 -0.38584 -1.16071 0.76556 2.79315 2.89339 -0.27098 -0.25737 2.86144 1.02753 -1.11329 -3.12762 -1.02096 3.12141 1.10708 -2.98587 1.15650 -0.85782 1.10117 -1.02247 -3.10783 -3.05369 1.10586 -0.97950 -0.99679 -3.12042 1.07740 -0.03630 3.12932 3.07468 -0.04288 -3.13974 0.02660 0.03379 -3.08305 -3.09648 0.03384 0.02214 -3.13073 -0.00459 -3.13179 3.11295 -0.01426 0.00877 3.12964 -3.12107 -0.00019 -0.01748 -3.13825 3.10953 -0.01124 0.00007 0.00011 0.00007 -0.00018 -0.00005 0.00000 0.00012 -0.00022 -0.00001 0.00003 -0.00010 0.00007 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00004 0.00009 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00006 0.00002 -0.00008 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00007 -0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00166 0.00039 0.00015 -0.00002 0.00012 -0.00006 0.00013 0.00014 -0.00003 0.00028 -0.00044 0.00013 0.00023 -0.00005 0.00013 -0.00005 -0.00003 0.00003 -0.00002 0.00019 0.00002 -0.00006 -0.00005 -0.00001 0.00000 0.00001 -0.00005 -0.00001 -0.00001 -0.00033 0.00013 0.00015 -0.00005 0.00006 -0.00001 -0.00011 0.00006 0.00003 -0.00001 0.00008 -0.00007 0.00001 0.00024 -0.00054 0.00017 0.00012 0.00009 -0.00007 -0.00024 0.00026 -0.00014 0.00028 -0.00008 -0.00003 -0.00008 0.00008 0.00011 -0.00003 -0.00005 0.00039 -0.00012 -0.00027 0.00015 -0.00019 0.00004 0.00026 -0.00012 -0.00013 0.00013 -0.00008 -0.00005 -0.00004 -0.00005 0.00010 -0.00009 0.00005 0.00004 -0.00020 -0.00099 0.00117 0.00111 0.00168 0.00142 -0.00015 0.00014 0.00000 -0.00088 -0.00073 0.00011 0.00026 -0.00091 -0.00118 -0.00026 -0.00060 -0.00084 -0.00028 -0.00062 -0.00085 -0.00104 -0.00086 -0.00058 -0.00086 -0.00068 -0.00040 0.00038 0.00044 0.00064 0.00070 0.00077 0.00117 0.00125 0.00101 0.00142 0.00150 0.00069 0.00109 0.00118 0.00073 0.00066 0.00072 0.00026 0.00020 0.00025 0.00025 0.00018 0.00024 0.00057 0.00051 0.00043 0.00037 -0.00045 -0.00060 -0.00031 -0.00047 -0.00020 -0.00016 -0.00014 -0.00010 0.00004 0.00003 0.00019 0.00018 -0.00014 -0.00005 -0.00019 -0.00009 0.00020 0.00010 0.00020 0.00011 0.00072 0.00058 0.00016 -0.00015 -0.00005 0.00000 0.00009 -0.00024 -0.00003 0.00000 -0.00039 0.00010 0.00004 -0.00007 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00014 -0.00007 -0.00005 0.00006 0.00008 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00031 0.00009 -0.00010 -0.00005 -0.00004 0.00008 -0.00006 -0.00001 0.00008 0.00023 -0.00002 -0.00021 -0.00013 -0.00032 -0.00001 0.00006 0.00027 0.00015 0.00007 0.00003 -0.00013 0.00013 -0.00013 0.00002 -0.00006 -0.00007 0.00008 0.00008 0.00003 -0.00005 0.00023 -0.00034 0.00012 -0.00008 0.00007 0.00001 -0.00008 -0.00008 0.00016 -0.00005 0.00005 -0.00001 -0.00002 -0.00004 0.00006 0.00003 -0.00005 0.00002 -0.00021 -0.00019 -0.00103 -0.00129 -0.00139 -0.00150 -0.00038 -0.00050 -0.00061 0.00050 0.00040 0.00069 0.00059 0.00100 0.00129 0.00094 0.00132 0.00100 0.00053 0.00090 0.00059 -0.00137 -0.00162 -0.00120 -0.00144 -0.00168 -0.00127 -0.00091 -0.00087 -0.00119 -0.00115 -0.00102 -0.00126 -0.00123 -0.00104 -0.00128 -0.00125 -0.00135 -0.00159 -0.00155 0.00109 0.00108 0.00113 0.00127 0.00127 0.00132 0.00129 0.00129 0.00134 0.00003 -0.00001 0.00012 0.00008 -0.00005 -0.00012 -0.00015 -0.00022 0.00000 0.00006 0.00004 0.00010 0.00010 0.00000 0.00017 0.00007 -0.00009 -0.00013 -0.00015 -0.00019 0.00002 0.00006 0.00012 0.00016 0.00238 0.00097 0.00031 -0.00017 0.00007 -0.00005 0.00021 -0.00010 -0.00005 0.00028 -0.00083 0.00022 0.00027 -0.00012 0.00010 -0.00005 -0.00005 0.00002 -0.00001 0.00005 -0.00005 -0.00011 0.00001 0.00007 0.00005 0.00004 -0.00004 -0.00001 -0.00001 -0.00061 0.00022 0.00010 -0.00010 0.00002 0.00007 -0.00017 0.00005 0.00011 0.00020 0.00003 -0.00023 -0.00013 -0.00007 -0.00055 0.00023 0.00038 0.00024 0.00000 -0.00021 0.00013 -0.00001 0.00015 -0.00007 -0.00009 -0.00015 0.00016 0.00019 0.00000 -0.00010 0.00064 -0.00048 -0.00016 0.00010 -0.00014 0.00004 0.00018 -0.00021 0.00003 0.00008 -0.00003 -0.00006 -0.00006 -0.00009 0.00015 -0.00007 0.00000 0.00007 -0.00039 -0.00119 0.00013 -0.00020 0.00029 -0.00012 -0.00051 -0.00034 -0.00059 -0.00039 -0.00033 0.00080 0.00086 0.00011 0.00011 0.00068 0.00072 0.00016 0.00025 0.00029 -0.00027 -0.00242 -0.00248 -0.00179 -0.00230 -0.00236 -0.00167 -0.00052 -0.00042 -0.00052 -0.00042 -0.00026 -0.00009 0.00002 -0.00003 0.00014 0.00025 -0.00065 -0.00049 -0.00038 0.00181 0.00175 0.00186 0.00153 0.00146 0.00158 0.00154 0.00147 0.00158 0.00062 0.00052 0.00055 0.00045 -0.00051 -0.00073 -0.00046 -0.00069 -0.00021 -0.00010 -0.00011 0.00000 0.00014 0.00003 0.00035 0.00025 -0.00023 -0.00017 -0.00034 -0.00028 0.00022 0.00016 0.00032 0.00027 4.89223 3.65215 3.50450 2.42095 2.43130 2.40757 2.41420 2.43465 2.45929 2.99066 2.96754 2.78141 2.89079 2.91811 2.08139 2.08925 2.08661 2.08510 2.08496 2.69719 2.67876 2.67397 2.66577 2.06433 2.65278 2.06637 2.67355 2.06895 2.06700 1.34378 1.79389 1.77640 2.20808 1.99554 2.07928 2.19613 2.04119 2.04517 2.15789 2.08009 2.04517 1.81477 1.93073 2.04929 1.78937 1.89223 1.96200 1.97416 1.89871 1.87286 1.92128 1.92605 1.86708 1.95557 1.95169 1.90156 1.88846 1.87657 1.88736 2.08577 2.15403 2.04294 2.11696 2.03578 2.13022 2.11230 2.10995 2.06069 2.08968 2.06062 2.13283 2.11085 2.07385 2.09839 2.07963 2.09756 2.10582 3.13767 2.82032 -0.26613 2.70293 -1.61010 0.70032 2.96326 -1.41024 0.87362 0.15074 -2.95812 -2.66958 0.50475 -2.83859 0.31262 3.08812 1.07604 -1.00186 -0.07741 -2.08949 2.11580 1.94106 -2.41592 -0.38763 -1.16301 0.76320 2.79148 2.89288 -0.27140 -0.25789 2.86102 1.02727 -1.11338 -3.12759 -1.02099 3.12155 1.10733 -2.98652 1.15601 -0.85820 1.10298 -1.02073 -3.10597 -3.05216 1.10732 -0.97793 -0.99525 -3.11895 1.07899 -0.03568 3.12984 3.07524 -0.04243 -3.14025 0.02586 0.03333 -3.08374 -3.09669 0.03373 0.02203 -3.13073 -0.00445 -3.13176 3.11330 -0.01401 0.00854 3.12947 -3.12141 -0.00048 -0.01726 -3.13809 3.10986 -0.01098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000036 0.006114 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.389919e-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 1 1 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 7 11 14 8 9 8 9 10 10 11 11 15 12 13 20 21 22 23 24 15 16 17 18 25 19 26 19 27 28 2.5876 1.9321 1.8543 1.2812 1.2866 1.2741 1.2774 1.2884 1.3014 1.5824 1.5708 1.4717 1.5296 1.5443 1.1014 1.1056 1.1042 1.1034 1.1033 1.4273 1.4176 1.4151 1.4107 1.0924 1.4038 1.0935 1.4148 1.0948 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 7 11 1 2 2 4 3 3 5 6 6 7 1 1 1 8 8 9 11 11 11 13 13 20 12 12 12 22 22 23 1 1 15 10 10 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 14 10 4 11 11 5 11 11 7 15 15 8 9 12 9 12 12 13 20 21 20 21 21 22 23 24 23 24 24 15 16 16 14 17 17 18 25 25 19 26 26 19 27 27 18 28 28 77.0281 102.7695 101.7745 126.5191 114.3348 119.1304 125.8389 116.949 117.1729 123.6264 119.1782 117.1932 103.9859 110.6268 117.4472 102.5103 108.3949 112.4006 113.111 108.8003 107.2995 110.0817 110.3459 106.9794 112.0512 111.8322 108.9419 108.1899 107.5196 108.1434 119.4694 123.4447 117.0609 121.2871 116.6496 122.0499 121.0155 120.9033 118.0666 119.7251 118.0661 122.2055 120.9466 118.8279 120.2204 119.1576 120.1811 120.6505 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 7 1 11 14 -1 179.7977 -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 14 10 10 10 14 14 14 7 7 11 11 1 1 2 2 2 4 4 4 3 3 3 5 5 5 6 6 7 7 1 1 1 8 8 8 9 9 9 11 11 11 20 20 20 21 21 21 1 1 16 16 1 1 15 15 10 10 14 14 14 14 25 25 15 15 26 26 16 16 27 1 7 7 7 1 1 1 1 1 1 1 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 11 11 11 11 11 11 14 14 14 14 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 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 19 19 19 19 19 19 19 10 8 9 12 8 9 12 15 16 15 16 6 15 1 9 12 1 9 12 1 8 12 1 8 12 14 17 14 17 13 20 21 13 20 21 13 20 21 22 23 24 22 23 24 22 23 24 10 17 10 17 18 25 18 25 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 -15.2557 154.8778 -92.2688 40.1322 169.8119 -80.7812 50.0882 8.659 -169.4689 -153.0015 28.8705 -162.6452 17.9055 176.8972 61.6113 -57.4114 -4.4496 -119.7355 121.2418 111.3529 -138.2798 -22.1072 -66.504 43.8633 160.0359 165.7792 -15.5262 -14.7461 163.9486 58.8729 -63.7867 -179.1992 -58.497 178.8435 63.431 -171.0777 66.2628 -49.1497 63.0922 -58.5832 -178.0654 -174.9637 63.3609 -56.1213 -57.1118 -178.7872 61.7306 -2.0796 179.2969 176.1664 -2.4571 -179.8939 1.5238 1.9363 -176.646 -177.4155 1.9386 1.2684 -179.3775 -0.2628 -179.4385 178.3586 -0.817 0.5024 179.3153 -178.8241 -0.0112 -1.0013 -179.8085 178.163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1777999999999 AuxInfo=1/0/N:13,12,19,18,17,16,15,14,11,10,8,9,6,2,4,3,5,7,1/E:(11,12)(14,15,16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,19.3/rA:28S3O1O1O1O1O1ONNNCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s1;s2s4;s3s5;s6s7;s1s8s9;s11;s12;s1;s10s14;s14;s15;s16;s17s18;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770642 0.000000 3.388436 4.001980 0.000000 2.467749 2.172665 4.466292 0.000000 3.221564 3.156419 2.165610 3.363702 0.000000 3.880905 7.515298 6.643351 5.674767 6.541414 0.000000 1.958421 5.372345 5.143745 3.500639 4.728809 2.179047 0.000000 2.598393 1.211067 3.601636 1.213698 2.744817 6.304920 4.162673 0.000000 2.700081 3.036728 1.220336 3.342953 1.210944 6.252222 4.486914 2.530938 0.000000 2.698375 6.398332 5.485138 4.677968 5.446469 1.209745 1.270486 5.193141 5.081373 0.000000 1.857932 2.357308 2.329768 2.327948 2.346180 5.724918 3.791963 1.537656 1.520012 4.527829 0.000000 2.898339 2.867198 2.732093 3.403554 3.584800 6.509442 4.771143 2.500767 2.524088 5.320828 1.523069 0.000000 3.238473 3.498785 4.174013 3.604953 4.862622 6.371024 4.748128 3.065647 3.886486 5.279616 2.548383 1.521428 0.000000 1.773024 5.183121 3.369435 4.214748 4.087769 3.551553 2.583141 4.128006 3.305918 2.420833 2.890125 3.368636 3.720765 0.000000 2.631360 6.349505 4.669670 5.026237 5.174495 2.336990 2.283170 5.211452 4.571084 1.447221 4.165256 4.708059 4.818134 1.410411 0.000000 2.873320 5.576802 2.935365 5.111535 4.362525 4.744227 3.977793 4.717280 3.370481 3.708803 3.242494 3.255789 3.819472 1.394780 2.419515 0.000000 3.988481 7.622690 5.451084 6.416408 6.267170 2.868752 3.596958 6.525242 5.607068 2.505374 5.351499 5.693519 5.787615 2.461971 1.409475 2.830196 0.000000 4.119699 6.964820 4.028522 6.457151 5.585335 5.010586 4.828314 6.109385 4.646413 4.212083 4.636120 4.533078 4.958107 2.407957 2.766885 1.394561 2.424963 0.000000 4.564576 7.875106 5.175162 7.017880 6.429833 4.248413 4.683371 6.892490 5.625191 3.750901 5.529050 5.608214 5.833791 2.808890 2.402570 2.442766 1.387976 1.409144 0.000000 3.255146 3.866797 2.366820 4.335315 3.863353 6.551845 5.072082 3.468120 2.666547 5.376817 2.166064 1.118477 2.175078 3.123381 4.487148 2.564609 5.248688 3.703252 4.918407 0.000000 3.847339 2.568347 3.013274 3.805671 3.759418 7.577053 5.752992 2.704726 2.832898 6.382521 2.163043 1.116662 2.167576 4.431245 5.794455 4.211406 6.768354 5.444188 6.607557 1.772701 0.000000 3.510608 3.082448 4.822301 3.145264 5.078187 6.648575 4.871727 2.765690 4.291965 5.602270 2.841108 2.191080 1.098318 4.401024 5.406802 4.735671 6.503176 5.930686 6.716042 3.109554 2.551760 0.000000 2.867745 4.230025 4.456972 3.780432 5.169146 5.468945 4.064044 3.524712 4.195985 4.440894 2.854482 2.192226 1.097485 3.097149 3.990972 3.368153 4.916319 4.396551 5.074415 2.555153 3.103638 1.766242 0.000000 4.276264 4.258201 4.767958 4.650105 5.726001 7.217782 5.745444 4.033696 4.683035 6.162428 3.495580 2.167452 1.098790 4.499934 5.573518 4.335990 6.374437 5.299712 6.243819 2.504767 2.485580 1.761294 1.766049 0.000000 3.123467 5.016625 2.179352 4.987044 3.946871 5.702663 4.631446 4.347289 2.820436 4.595351 2.816671 2.563684 3.427330 2.175657 3.427066 1.100478 3.930387 2.162636 3.435043 1.677764 3.358944 4.390388 3.295421 3.848545 0.000000 4.794568 8.518894 6.488267 7.140306 7.156164 2.616884 3.988737 7.381025 6.584668 2.744346 6.306783 6.710585 6.706233 3.445695 2.171049 3.924054 1.094147 3.429973 2.174505 6.316784 7.799744 7.353695 5.771351 7.299253 5.024347 0.000000 5.021266 7.489131 4.277074 7.245824 6.100535 6.089168 5.891767 6.757299 5.112899 5.305755 5.237203 4.921795 5.426998 3.398336 3.860628 2.155034 3.408797 1.093785 2.165486 3.933886 5.693487 6.470345 4.998586 5.590322 2.478842 4.328436 0.000000 5.654800 8.934783 6.072778 8.108515 7.420772 4.959608 5.677221 7.971488 6.620578 4.651613 6.586514 6.587816 6.786319 3.899799 3.399822 3.423511 2.153732 2.167221 1.091136 5.823453 7.555373 7.700827 6.020675 7.099833 4.322640 2.514242 2.483514 0.000000 0.5816226 0.2831449 0.2369113 -18.81920 -18.81901 -14.24794 -14.24417 -14.24001 -10.02167 -10.00163 -9.99253 -9.96326 -9.95681 -9.95342 -9.95279 -9.94233 -9.91212 -7.75478 -5.77837 -5.77231 -5.76370 -1.20918 -1.19618 -1.19483 -1.04286 -1.03394 -1.02855 -0.86638 -0.83868 -0.78187 -0.76844 -0.72221 -0.70878 -0.66979 -0.66290 -0.60532 -0.60087 -0.58970 -0.55412 -0.53621 -0.53090 -0.52902 -0.51858 -0.50800 -0.49785 -0.48083 -0.47494 -0.47383 -0.46551 -0.45214 -0.44473 -0.42932 -0.41751 -0.39172 -0.38078 -0.37563 -0.36615 -0.36279 -0.34809 -0.33502 -0.32956 -0.30834 -0.30116 -0.29913 -0.29572 -0.28629 -0.28572 -0.27884 -0.27157 -0.26397 -0.24038 -0.22656 -0.15124 -0.13682 -0.12384 -0.08302 -0.06925 -0.00416 0.01924 0.03973 0.05254 0.06445 0.07172 0.08428 0.08560 0.10427 0.10515 0.11089 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0.12368 1.17430 0.81387 0.74168 0.68390 0.87754 0.88272 0.87409 0.00544 0.14193 0.14417 1.17427 0.81390 0.76164 0.34318 0.95030 0.82551 0.83997 -0.27201 0.07817 0.07751 1.17432 0.81399 0.75680 0.49984 0.95267 0.84268 0.84421 -0.01876 0.08899 0.10127 1.17437 0.81405 0.75733 0.54002 0.91927 0.85447 0.84972 0.10396 0.15664 0.16846 1.17441 0.81404 0.75903 0.56484 0.92118 0.85045 0.83632 0.01333 0.19250 0.18445 1.17437 0.81414 0.75715 0.52148 0.94864 0.84403 0.83180 0.11890 0.08499 0.08563 0.50600 0.27079 0.50372 0.22922 0.51172 0.25296 0.51184 0.25692 0.51099 0.25345 0.50660 0.24204 0.50680 0.20664 0.51412 0.23624 0.51423 0.23484 -5.0264 -6.0549 0.0792 7.8698 -113.4778 -115.8819 -129.6243 -0.3247 -6.5948 1.6224 6.1835 3.7795 -9.9630 -0.3247 -6.5948 1.6224 -136.3234 16.1465 -53.4778 -3.6025 -24.6303 -3.8586 -9.2473 -9.8010 7.3589 -0.9881 -3557.6828 -1129.5524 -1401.9545 105.5796 -313.0168 40.4368 208.8056 -321.7995 228.7543 -782.8385 -848.1991 -437.1352 62.8108 -143.8078 35.0061 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 0 278.1777999999999 AuxInfo=1/0/N:13,12,19,18,17,16,15,14,11,10,8,9,6,7,2,4,3,5,1/E:(11,12)(13,14)(15,16,17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1O1O1NNNCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1s8s9;s11;s12;s1;s10s14;s14;s15;s16;s17s18;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.986398 0.000000 3.758947 3.683935 0.000000 2.778483 2.281990 4.623116 0.000000 3.310423 3.070449 2.282887 3.398475 0.000000 4.384305 8.113674 7.546210 6.566372 7.570937 0.000000 2.587594 6.318275 6.209487 4.540615 5.704712 2.282728 0.000000 2.777606 1.281202 3.546821 1.274061 2.716843 6.909034 5.049059 0.000000 2.887700 2.831565 1.286554 3.427766 1.277424 7.065279 5.437029 2.459350 0.000000 3.124697 6.953754 6.345164 5.450105 6.283835 1.288415 1.301428 5.737257 5.808472 0.000000 1.932121 2.411737 2.440157 2.467844 2.435555 6.066419 4.465993 1.582442 1.570796 4.860904 0.000000 2.966010 2.892797 2.792810 3.497413 3.715379 6.330041 5.173433 2.524173 2.576493 5.276160 1.529601 0.000000 3.405592 3.436067 4.331012 3.583420 4.950884 6.009854 5.045333 2.997828 3.959610 5.141002 2.564904 1.544260 0.000000 1.854338 5.346648 3.898479 4.561181 4.326198 3.672198 2.824898 4.303179 3.600408 2.526830 2.958965 3.353717 3.883630 0.000000 2.842486 6.581127 5.305429 5.510704 5.671548 2.382215 2.368618 5.468019 5.017278 1.471741 4.262506 4.523399 4.697285 1.427266 0.000000 2.888860 5.591149 3.216974 5.350843 4.304640 4.804636 4.224232 4.780440 3.403283 3.793333 3.228934 3.346677 4.248711 1.417563 2.426410 0.000000 4.179481 7.748901 6.016747 6.866570 6.726665 2.757050 3.612464 6.713481 5.986271 2.456964 5.380849 5.411618 5.613437 2.486567 1.415066 2.824279 0.000000 4.198001 6.919287 4.274029 6.730123 5.607491 4.995511 5.018981 6.156913 4.701546 4.264303 4.593555 4.466101 5.239115 2.461750 2.794752 1.410660 2.430534 0.000000 4.721989 7.898028 5.593107 7.395251 6.704414 4.158455 4.786726 7.009487 5.860284 3.754980 5.519082 5.389216 5.849587 2.868639 2.437799 2.458510 1.403767 1.414803 0.000000 3.185743 3.906852 2.673708 4.408030 4.098445 6.061806 5.209653 3.486442 2.853608 5.060849 2.153723 1.101369 2.183054 2.929097 4.059501 2.574322 4.717608 3.511320 4.492688 0.000000 3.902630 2.589680 2.702219 3.907977 3.796519 7.435037 6.230421 2.740443 2.693443 6.373563 2.137248 1.105610 2.189601 4.357038 5.582529 4.142167 6.410901 5.197096 6.247492 1.773861 0.000000 3.808446 2.958063 4.835104 3.127718 5.079388 6.622307 5.437968 2.682871 4.273427 5.749456 2.876281 2.210069 1.104214 4.685991 5.506885 5.170367 6.540960 6.256098 6.871418 3.112568 2.541764 0.000000 2.979790 4.129100 4.806397 3.653466 5.259255 4.966591 4.135116 3.383741 4.340130 4.171856 2.837959 2.206697 1.103379 3.342008 3.897837 3.999274 4.858937 4.936116 5.311999 2.571141 3.117314 1.788128 0.000000 4.391304 4.226756 4.867976 4.650984 5.829324 6.525756 5.877212 3.998658 4.740230 5.789788 3.502409 2.169839 1.103320 4.549528 5.250961 4.714043 5.953888 5.483668 6.057562 2.481247 2.523578 1.780477 1.786878 0.000000 3.062122 4.991380 2.168254 5.127822 3.557448 5.795108 4.927743 4.359697 2.580391 4.703243 2.801716 2.969570 4.196001 2.189364 3.431965 1.092360 3.915435 2.152496 3.431273 2.254931 3.538900 5.039792 4.219039 4.676929 0.000000 4.997787 8.665898 7.100859 7.622288 7.718391 2.376631 3.885792 7.587285 7.021754 2.613543 6.337450 6.358655 6.388672 3.456629 2.157325 3.916807 1.093457 3.439255 2.191426 5.705424 7.384835 7.279901 5.534117 6.689389 5.008201 0.000000 5.051722 7.334131 4.302474 7.433543 5.930846 6.067481 6.087558 6.721261 4.999305 5.358479 5.139190 4.898190 5.820056 3.442379 3.889269 2.162883 3.426016 1.094847 2.181664 3.869528 5.442435 6.847606 5.681929 5.951921 2.452569 4.355547 0.000000 5.815741 8.920581 6.458572 8.481918 7.697754 4.807862 5.741560 8.070243 6.841109 4.626137 6.561736 6.336331 6.771037 3.962443 3.431985 3.450290 2.170449 2.185396 1.093814 5.378396 7.140436 7.821881 6.249821 6.864803 4.329794 2.536514 2.523522 0.000000 0.5654447 0.2503853 0.2096034 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= 207 207 207 207 207 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48011 LenC2= 8286 LenP2D= 26686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 208 208 208 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1359.69886820286 -1359.31728951107 0.381578691792 -1360.00977700216 -0.692487491087 -1359.10187145538 0.907905546782 -1360.31351322203 -1.211641766658 -1360.35790098879 -0.044387766754 -1360.39356049345 -0.035659504666 -1360.41502933533 -0.021468841880 -1360.41660414464 -0.001574809305 -1360.41677418743 -0.000170042788 -1360.41684721303 -0.000073025601 -1360.41685077068 -0.000003557655 -1360.41698249211 -0.000131721425 -1360.41698189343 0.000000598681 -1360.41698243828 -0.000000544847 -1360.41698270193 -0.000000263653 -1360.41698291270 -0.000000210767 -1360.41698292498 -0.000000012282 -1360.41698292621 -0.000000001236 -1360.41698292650 -0.000000000288 -1360.41698292648 0.000000000026 -1360.41698292645 0.000000000029 -1360.41698293 22 1.357619949996e+03 -6.631599432643e+03 2.197514095893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97755478e+00 -2.38218647e+00 3.11671461e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.040717412 -0.004126616 0.012131813 0.082983288 -0.031077148 0.038069515 -0.052055959 -0.058081067 0.058916697 0.004128909 0.065723033 -0.073237658 0.037213751 0.095041184 0.022367487 -0.074139039 0.044435867 -0.053646728 0.019122979 0.043708620 -0.039821175 -0.053329680 -0.021638756 0.032684808 0.029076933 -0.032134983 -0.061625966 -0.009582373 -0.041755229 0.036990636 -0.004798862 -0.040495899 0.022441286 0.004550174 -0.013291111 0.016906161 0.000566733 -0.004069491 -0.009305153 -0.003782816 0.004715954 -0.004749405 -0.010114679 -0.006024538 0.004682641 0.007541239 -0.013532739 0.012863798 -0.002768850 0.012091032 -0.012053155 -0.003093426 -0.007424230 0.005691047 -0.010049474 -0.005426876 0.004086479 0.011716018 0.004607750 -0.007136883 -0.003073426 0.003188384 -0.002376942 0.003959911 0.002014182 -0.002041357 -0.003905740 0.001513669 -0.001383662 0.000488071 -0.003269664 0.001933847 -0.010584615 0.005449874 -0.002235777 0.000686905 0.000555491 -0.000541767 0.000629604 -0.000606005 0.000577138 -0.002102990 -0.000090687 -0.000187725 0.095041184 0.029506858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1360.51017146478 -1360.51069340811 -0.000521943328 -1360.51068133245 0.000012075655 -1360.51068919352 -0.000007861066 -1360.51069821827 -0.000009024753 -1360.51066949798 0.000028720292 -1360.51066754604 0.000001951945 -1360.51066981496 -0.000002268922 -1360.51066993582 -0.000000120866 -1360.51067003303 -0.000000097202 -1360.51067004240 -0.000000009372 -1360.51067004576 -0.000000003362 -1360.51067004586 -0.000000000097 -1360.51067004582 0.000000000033 -1360.51067004588 -0.000000000054 -1360.51067004589 -0.000000000012 -1360.51067005 16 1.355394040372e+03 -6.486030020650e+03 2.126229548761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.158524 -18.848004 -18.844483 -18.844005 -18.843845 -18.827210 -18.822545 -14.248962 -14.246460 -14.232294 -10.068125 -10.007606 -10.003957 -9.963020 -9.961066 -9.959132 -9.956680 -9.954003 -9.920871 -7.757370 -5.781202 -5.775867 -5.766242 -1.161591 -1.148287 -1.131948 -1.005876 -1.001327 -0.977186 -0.852483 -0.832787 -0.769748 -0.757870 -0.722974 -0.698413 -0.666144 -0.661200 -0.612651 -0.601416 -0.568394 -0.544969 -0.533421 -0.524958 -0.512942 -0.496399 -0.492380 -0.483924 -0.479055 -0.475852 -0.472955 -0.468050 -0.448326 -0.439246 -0.430798 -0.424867 -0.385941 -0.384351 -0.379373 -0.367038 -0.361651 -0.345588 -0.337025 -0.315580 -0.310145 -0.305666 -0.299244 -0.289635 -0.286932 -0.284523 -0.280423 -0.279564 -0.276301 -0.261169 -0.243884 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1.345090 1.376928 1.444078 1.528725 1.564797 1.629264 1.691286 1.717606 1.748813 5.108086 5.159191 5.299393 7.437845 22.230864 22.417819 22.496766 22.526426 22.564112 22.611317 22.616802 22.624733 22.731010 31.222407 31.259485 31.322322 41.408308 41.428098 41.432923 41.498696 41.526097 41.535191 191.696133 121.095992 29.116006 29.116176 29.116257 29.116272 29.116552 29.116756 22.047410 22.047509 22.046535 15.958687 15.954168 15.955607 15.954103 15.955410 15.953980 15.955469 15.956443 15.957092 18.395782 17.454895 17.463418 17.475934 2.476780 2.574184 2.488896 2.832495 2.832386 2.810934 1.639276 1.742419 1.808406 1.858115 1.565465 2.068909 2.410812 2.067591 1.644452 1.524014 1.924987 2.510537 2.178778 1.829764 1.968494 2.045001 1.671846 1.946237 2.233979 2.435164 1.843114 1.721280 1.969048 1.488311 1.371812 1.400239 1.336633 1.314227 1.327980 1.385813 1.367012 1.345068 1.592801 1.892811 2.162674 2.521046 2.268372 2.387577 1.990222 1.690890 2.576700 2.476720 2.419806 2.398683 2.031805 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 0.74122 1.22705 0.98160 1.00388 1.11990 0.85994 1.78750 1.79779 1.80478 0.21224 0.21101 0.20944 0.56315 0.69060 0.78591 0.27910 0.57938 0.68824 1.13279 0.85874 0.99633 0.93414 1.08966 1.09620 1.09111 0.28543 0.33691 0.34611 1.13277 0.85880 0.99198 0.94120 1.02498 1.05854 1.20137 0.33815 0.29170 0.35485 1.13281 0.85872 0.99957 0.93100 1.36696 0.94476 0.96250 0.42566 0.24378 0.27034 1.13280 0.85874 0.99757 0.93573 1.01596 0.93406 1.32501 0.32142 0.21894 0.40681 1.13277 0.85881 0.99283 0.93256 1.04330 1.21767 1.02231 0.29940 0.40869 0.28279 1.13280 0.85876 0.99462 0.94074 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0.01918 0.50878 0.22910 0.50477 0.22809 0.50871 0.25650 0.50757 0.25814 0.50870 0.25638 0.51045 0.20243 0.50509 0.20255 0.51308 0.23487 0.51263 0.23577 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 S O O O O O O N N N C C C C C C C C C H H H H H H H H H 0.457254 -0.167438 -0.194332 -0.136104 -0.147037 -0.191119 -0.180382 0.145289 0.154728 0.010511 -0.165535 -0.380593 -0.653662 -0.336026 0.428892 -0.157701 -0.336665 -0.262374 -0.204092 0.262114 0.267137 0.234791 0.234291 0.234925 0.287113 0.292359 0.252056 0.251600 0.00000 -1.80011692e+00 -2.19760245e+00 3.80469912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5754 -5.5857 0.9671 7.2849 -116.9977 -117.0073 -132.5665 1.5644 -12.5212 4.1910 5.1928 5.1832 -10.3760 1.5644 -12.5212 4.1910 -146.5465 35.8563 -52.8550 -10.0378 -18.1857 -10.6462 -10.5066 -3.7245 -7.4561 3.0680 -3949.5644 -998.9082 -1868.0843 162.9569 -499.1878 47.4879 238.3651 -568.7359 270.9494 -807.6577 -1009.5969 -478.7930 75.6888 -181.3059 64.3215 0 -1360.51067 3.042E-9 7.035E-5 3.8607245,3.8535876,-7.7143121,1.1631276,-9.30924,3.1159384 C01 [X(C9H9N3O6S1)] -1.8001169 -2.1976025 0.3804699 @ 0.000078670 0.000053899 0.000027457 -0.000127345 0.000084481 -0.000096669 0.000010373 0.000045656 -0.000019578 0.000024560 -0.000024469 -0.000019511 0.000057698 0.000097074 0.000043039 0.000143697 -0.000011852 0.000168177 -0.000043220 -0.000052963 0.000023634 0.000122770 -0.000013065 0.000105942 -0.000075583 -0.000143408 -0.000124901 -0.000185414 0.000099073 -0.000307087 0.000104288 -0.000068134 0.000185049 -0.000004846 -0.000040236 -0.000043382 0.000010120 -0.000002110 0.000003076 -0.000087156 0.000022254 -0.000061738 -0.000029626 -0.000076336 0.000107606 0.000001221 0.000019528 -0.000024693 0.000048514 0.000034006 -0.000005977 -0.000027531 0.000004562 0.000001832 -0.000002470 -0.000013075 0.000015893 -0.000011526 -0.000011494 0.000009483 -0.000002383 0.000008467 -0.000007142 -0.000004696 -0.000026182 0.000022700 -0.000009622 -0.000001012 0.000007312 -0.000021260 0.000004283 -0.000014412 0.000024699 -0.000011364 0.000005115 -0.000006799 0.000000543 -0.000008167 0.000013733 0.000005890 0.000003720 -0.000000866 0.000015985 0.000003222 278.1777999999999 AuxInfo=1/0/N:13,12,19,18,17,16,15,14,11,10,8,9,6,7,2,4,3,5,1/E:(11,12)(13,14)(15,16,17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1O1O1NNNCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1s8s9;s11;s12;s1;s10s14;s14;s15;s16;s17s18;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000226094 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H9N3O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1777999999999 0 1 AuxInfo=1/0/N:13,12,19,18,17,16,15,14,11,10,8,9,6,7,2,4,3,5,1/E:(11,12)(13,14)(15,16,17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1O1O1NNNCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1s8s9;s11;s12;s1;s10s14;s14;s15;s16;s17s18;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10107.inp" -scrdir="/scratch/" chk=000226094-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 000226094 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 32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000093 0.125488 0.032501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.487944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1643.8957276380 216 504 216 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1777999999999 AuxInfo=1/0/N:13,12,19,18,17,16,15,14,11,10,8,9,6,7,2,4,3,5,1/E:(11,12)(13,14)(15,16,17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1O1O1NNNCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1s8s9;s11;s12;s1;s10s14;s14;s15;s16;s17s18;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.986397 0.000000 3.758947 3.683936 0.000000 2.778484 2.281990 4.623117 0.000000 3.310423 3.070450 2.282887 3.398475 0.000000 4.384305 8.113673 7.546211 6.566372 7.570937 0.000000 2.587594 6.318275 6.209488 4.540615 5.704713 2.282728 0.000000 2.777606 1.281202 3.546822 1.274061 2.716843 6.909035 5.049060 0.000000 2.887700 2.831565 1.286555 3.427766 1.277424 7.065279 5.437029 2.459350 0.000000 3.124697 6.953754 6.345165 5.450105 6.283835 1.288415 1.301429 5.737257 5.808472 0.000000 1.932121 2.411737 2.440158 2.467844 2.435555 6.066418 4.465993 1.582443 1.570797 4.860904 0.000000 2.966010 2.892797 2.792811 3.497414 3.715379 6.330042 5.173433 2.524174 2.576493 5.276161 1.529601 0.000000 3.405592 3.436067 4.331013 3.583421 4.950885 6.009853 5.045333 2.997828 3.959611 5.141002 2.564904 1.544260 0.000000 1.854338 5.346648 3.898479 4.561182 4.326198 3.672198 2.824899 4.303179 3.600408 2.526830 2.958965 3.353717 3.883631 0.000000 2.842486 6.581127 5.305429 5.510704 5.671548 2.382215 2.368618 5.468019 5.017278 1.471741 4.262506 4.523399 4.697286 1.427266 0.000000 2.888860 5.591148 3.216974 5.350843 4.304640 4.804637 4.224232 4.780439 3.403282 3.793333 3.228933 3.346677 4.248711 1.417563 2.426411 0.000000 4.179480 7.748900 6.016747 6.866570 6.726665 2.757050 3.612463 6.713481 5.986271 2.456963 5.380848 5.411617 5.613436 2.486566 1.415065 2.824280 0.000000 4.198001 6.919287 4.274029 6.730123 5.607491 4.995511 5.018981 6.156913 4.701546 4.264303 4.593555 4.466101 5.239116 2.461750 2.794751 1.410660 2.430534 0.000000 4.721989 7.898028 5.593107 7.395251 6.704414 4.158455 4.786726 7.009487 5.860284 3.754980 5.519081 5.389215 5.849586 2.868638 2.437799 2.458510 1.403767 1.414803 0.000000 3.185743 3.906852 2.673709 4.408030 4.098445 6.061806 5.209653 3.486442 2.853608 5.060849 2.153723 1.101369 2.183054 2.929097 4.059501 2.574322 4.717608 3.511320 4.492687 0.000000 3.902629 2.589679 2.702220 3.907977 3.796519 7.435036 6.230421 2.740442 2.693443 6.373562 2.137247 1.105609 2.189601 4.357038 5.582528 4.142166 6.410900 5.197096 6.247491 1.773861 0.000000 3.808447 2.958063 4.835105 3.127718 5.079388 6.622307 5.437969 2.682872 4.273428 5.749457 2.876282 2.210070 1.104215 4.685992 5.506886 5.170367 6.540960 6.256099 6.871418 3.112568 2.541764 0.000000 2.979791 4.129100 4.806398 3.653466 5.259255 4.966591 4.135117 3.383741 4.340130 4.171857 2.837959 2.206697 1.103379 3.342009 3.897838 3.999274 4.858937 4.936117 5.311999 2.571141 3.117313 1.788128 0.000000 4.391304 4.226755 4.867976 4.650984 5.829324 6.525756 5.877212 3.998658 4.740229 5.789788 3.502408 2.169839 1.103319 4.549528 5.250961 4.714042 5.953887 5.483668 6.057562 2.481246 2.523578 1.780477 1.786877 0.000000 3.062121 4.991380 2.168255 5.127822 3.557448 5.795107 4.927743 4.359697 2.580391 4.703243 2.801716 2.969569 4.196001 2.189364 3.431965 1.092359 3.915435 2.152496 3.431272 2.254931 3.538900 5.039793 4.219039 4.676928 0.000000 4.997786 8.665898 7.100859 7.622288 7.718391 2.376632 3.885792 7.587285 7.021754 2.613543 6.337449 6.358655 6.388672 3.456629 2.157325 3.916807 1.093457 3.439255 2.191425 5.705424 7.384835 7.279901 5.534117 6.689389 5.008201 0.000000 5.051723 7.334131 4.302475 7.433543 5.930846 6.067481 6.087559 6.721262 4.999305 5.358479 5.139190 4.898190 5.820056 3.442379 3.889270 2.162884 3.426016 1.094847 2.181664 3.869528 5.442435 6.847607 5.681929 5.951921 2.452570 4.355546 0.000000 5.815741 8.920581 6.458572 8.481919 7.697754 4.807862 5.741561 8.070244 6.841109 4.626138 6.561736 6.336331 6.771037 3.962444 3.431986 3.450291 2.170450 2.185396 1.093814 5.378396 7.140436 7.821882 6.249821 6.864802 4.329794 2.536514 2.523522 0.000000 C9H9N3O6S 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 0 278.1777999999999 AuxInfo=1/0/N:13,12,19,18,17,16,15,14,11,10,8,9,6,7,2,4,3,5,1/E:(11,12)(13,14)(15,16,17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1O1O1NNNCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2s4;s3s5;s6s7;s1s8s9;s11;s12;s1;s10s14;s14;s15;s16;s17s18;s12;s12;s13;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5654447 0.2503853 0.2096034 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= 9316 NPrTT= 48011 LenC2= 8286 LenP2D= 26686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1359.69480243028 -1358.27698584275 1.417816587524 -1359.04758106857 -0.770595225817 -1356.29824488602 2.749336182550 -1360.27838920927 -3.980144323251 -1359.81086393424 0.467525275037 -1360.32967648019 -0.518812545957 -1360.49349772711 -0.163821246923 -1360.48409259548 0.009405131631 -1360.46997822189 0.014114373595 -1360.50812898323 -0.038150761337 -1360.51032517484 -0.002196191618 -1360.51035272034 -0.000027545495 -1360.51035702499 -0.000004304651 -1360.51061594411 -0.000258919124 -1360.51060907349 0.000006870621 -1360.51061638840 -0.000007314911 -1360.51061640206 -0.000000013659 -1360.51061657183 -0.000000169771 -1360.51061657229 -0.000000000457 -1360.51061657607 -0.000000003782 -1360.51061657655 -0.000000000480 -1360.51061657656 -0.000000000009 -1360.51061657656 0.000000000000 -1360.51061657661 -0.000000000045 -1360.51061658 25 1.355394211281e+03 -6.486030077759e+03 2.126229522264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752354. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.21D-14 1.15D-09 XBig12= 8.16D+02 1.40D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.21D-14 1.15D-09 XBig12= 1.04D+03 6.78D+00. 84 vectors produced by pass 2 Test12= 1.21D-14 1.15D-09 XBig12= 2.04D+00 1.73D-01. 84 vectors produced by pass 3 Test12= 1.21D-14 1.15D-09 XBig12= 3.68D-03 4.68D-03. 76 vectors produced by pass 4 Test12= 1.21D-14 1.15D-09 XBig12= 1.08D-06 7.10D-05. 22 vectors produced by pass 5 Test12= 1.21D-14 1.15D-09 XBig12= 1.01D-10 8.15D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.15D-09 XBig12= 2.45D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.889 4.915 181.887 -11.902 12.235 102.909 536.153 52.323 493.483 -58.192 88.878 212.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1940.700S Sat Dec 9 01:36:17 2017 -88.15853 -18.84801 -18.84449 -18.84401 -18.84385 -18.82721 -18.82254 -14.24897 -14.24647 -14.23230 -10.06812 -10.00759 -10.00395 -9.96301 -9.96106 -9.95913 -9.95667 -9.95400 -9.92086 -7.75737 -5.78121 -5.77587 -5.76625 -1.16160 -1.14829 -1.13195 -1.00588 -1.00133 -0.97719 -0.85247 -0.83279 -0.76974 -0.75787 -0.72297 -0.69841 -0.66615 -0.66120 -0.61265 -0.60141 -0.56839 -0.54497 -0.53342 -0.52496 -0.51294 -0.49640 -0.49238 -0.48392 -0.47906 -0.47585 -0.47295 -0.46805 -0.44832 -0.43925 -0.43080 -0.42486 -0.38594 -0.38435 -0.37936 -0.36704 -0.36165 -0.34559 -0.33702 -0.31558 -0.31015 -0.30567 -0.29925 -0.28964 -0.28693 -0.28453 -0.28043 -0.27957 -0.27630 -0.26117 -0.24388 -0.16897 -0.16466 -0.15933 -0.09406 -0.07593 -0.05233 -0.04347 -0.00048 0.00626 0.04624 0.05286 0.07163 0.07922 0.09129 0.09631 0.10529 0.10616 0.11293 0.12411 0.12960 0.13299 0.14172 0.15341 0.15514 0.16243 0.17009 0.19156 0.19813 0.20176 0.21430 0.22093 0.23089 0.23180 0.24356 0.25424 0.27500 0.28515 0.28699 0.29496 0.30350 0.31345 0.32338 0.32749 0.33091 0.33998 0.34370 0.35519 0.36535 0.37477 0.38470 0.39915 0.40681 0.41242 0.42512 0.43892 0.46497 0.46865 0.47656 0.48802 0.50190 0.50298 0.51112 0.51635 0.53900 0.54832 0.56152 0.56711 0.56878 0.58225 0.58539 0.59840 0.60661 0.62013 0.63854 0.65169 0.65804 0.67244 0.68079 0.68932 0.70283 0.71363 0.72111 0.74266 0.75419 0.76441 0.79035 0.80172 0.82386 0.83875 0.85847 0.88097 0.88807 0.90950 0.92239 0.93476 0.96543 0.98306 1.00370 1.01982 1.05098 1.07632 1.09892 1.11636 1.12305 1.14478 1.18097 1.19107 1.22621 1.26009 1.33170 1.34506 1.37692 1.44406 1.52872 1.56479 1.62927 1.69129 1.71760 1.74883 5.10810 5.15920 5.29939 7.43786 22.23087 22.41782 22.49677 22.52643 22.56412 22.61132 22.61681 22.62474 22.73102 31.22240 31.25948 31.32232 41.40830 41.42810 41.43292 41.49869 41.52610 41.53519 191.69613 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 S O O O O O O N N N C C C C C C C C C H H H H H H H H H 0.457343 -0.167444 -0.194313 -0.136099 -0.147018 -0.191104 -0.180366 0.145321 0.154675 0.010498 -0.165525 -0.380573 -0.653570 -0.336221 0.428816 -0.157642 -0.336617 -0.262395 -0.204064 0.262121 0.267135 0.234764 0.234261 0.234904 0.287129 0.292336 0.252062 0.251585 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 O O O O N N N C C C C C C C C C 0.457343 -0.167444 -0.194313 -0.136099 -0.147018 -0.191104 -0.180366 0.145321 0.154675 0.010498 -0.165525 0.148683 0.050360 -0.336221 0.428816 0.129488 -0.044282 -0.010333 0.047522 0.00000 -1.36447598e+00 2.02784566e+00 1.49655311e+00 2.36888946e+02 4.91542865e+00 1.81886587e+02 -1.19020381e+01 1.22350180e+01 1.02909026e+02 -11.4586 -3.9068 0.0013 0.0017 0.0019 0.4212 15.3981 38.4455 58.0570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1644 38.3805 58.0555 72.8999 86.0993 91.1306 111.3221 136.4618 145.6739 161.0308 190.0217 202.1417 206.0274 226.9501 230.4897 283.1231 311.6180 335.3731 347.3081 385.8959 399.6794 430.5810 439.7626 482.4635 493.6754 537.0258 553.0403 620.1152 640.5003 662.5322 677.5599 689.7687 719.4174 728.5584 755.3967 787.5651 789.1509 795.8503 825.9768 892.0061 957.9425 980.4088 1004.1491 1017.3350 1043.1228 1069.6423 1101.7210 1108.1158 1127.0750 1143.3915 1163.2679 1183.4100 1204.1328 1209.9411 1267.1732 1278.2156 1318.0521 1354.6823 1379.9590 1400.5455 1409.5667 1424.2379 1428.7354 1451.3862 1455.6773 1475.9442 1483.7700 1571.8756 1591.7923 2999.2251 3024.2060 3083.1960 3101.3407 3106.4742 3149.3962 3166.0781 3175.6350 3186.4554 7.2825 7.1866 12.6591 4.6236 4.0075 7.8057 8.7388 5.1467 10.1676 6.0726 3.9722 2.2758 2.7328 7.3935 6.6092 5.2085 3.1382 5.5547 9.3950 12.1651 10.5104 4.3029 10.0224 4.6827 5.2663 6.3024 7.1201 6.1746 7.0381 5.8062 8.4051 5.1054 3.6278 6.0926 5.9687 1.4534 7.8005 6.9115 1.6415 1.3126 2.1067 1.3579 1.3426 7.1602 2.9865 2.8871 2.2833 1.8019 2.9699 1.9894 13.0530 1.1365 7.8225 10.4162 1.1712 1.4242 1.4088 9.8598 5.7299 1.2049 11.9503 2.7414 3.7406 1.2695 2.1276 1.0538 1.0525 6.3523 6.1004 1.0361 1.0632 1.0985 1.0991 1.1008 1.0875 1.0905 1.0947 1.0997 0.0010 0.0062 0.0251 0.0145 0.0175 0.0382 0.0638 0.0565 0.1271 0.0928 0.0845 0.0548 0.0683 0.2244 0.2069 0.2460 0.1795 0.3681 0.6677 1.0673 0.9892 0.4700 1.1420 0.6422 0.7562 1.0709 1.2831 1.3989 1.7012 1.5016 2.2735 1.4312 1.1062 1.9054 2.0067 0.5311 2.8622 2.5792 0.6598 0.6154 1.1390 0.7690 0.7976 4.3662 1.9146 1.9462 1.6329 1.3036 2.2228 1.5323 10.4069 0.9378 6.6826 8.9843 1.1081 1.3709 1.4420 10.6609 6.4288 1.3925 13.9895 3.2763 4.4988 1.5756 2.6562 1.3525 1.3653 9.2473 9.1071 5.4915 5.7290 6.1522 6.2283 6.2589 6.3550 6.4403 6.5045 6.5787 0.7837 1.9264 0.2307 0.1129 0.0275 0.2542 1.1210 1.1467 0.5277 4.3107 4.5408 0.1530 0.9757 16.0069 0.4078 1.0741 0.9730 2.2354 1.6177 2.7328 1.2675 3.1560 0.8243 7.3643 3.5373 0.9559 0.8948 0.4412 3.4873 9.2595 10.3099 13.5841 23.5593 13.3908 55.9644 58.2606 10.4507 29.7858 18.1375 0.3923 13.4240 3.1297 0.4445 22.6324 3.0905 2.6145 15.5396 3.6941 9.2684 8.6491 102.2504 4.5150 126.1947 204.7168 4.0479 5.3702 11.5231 193.6538 6.9429 17.9299 161.3272 14.4519 110.4039 7.9505 61.5958 9.2221 15.9592 20.9747 21.9445 14.1192 1.7231 2.4590 14.2418 18.1002 5.1151 1.5161 9.8262 8.7658 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 -0.07 0.17 0.07 0.08 -0.18 0.01 0.00 0.04 0.03 -0.01 0.09 -0.23 0.00 -0.07 -0.14 0.07 -0.27 0.02 -0.03 0.09 0.04 0.03 -0.03 -0.08 0.00 0.00 -0.05 0.02 -0.08 0.02 0.00 0.04 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