Gaussian 09 GINC-KIMIK2024 CBGUSER 000245264 EM64L-G09RevD.01 22-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 271.0611999999998 0 1 AuxInfo=1/0/N:17,15,16,12,13,7,18,9,10,14,8,11,2,1,6,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:26ClClNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s5;s7;s4s8;s1s3s4;s9;s9;s2s6s10;s12;s13;s15s16;s5s6;s7;s7;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8774.inp" -scrdir="/scratch/" chk=000245264.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245264 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 12 12 13 13 15 15 16 16 17 18 11 14 7 8 11 10 11 8 18 14 18 9 19 20 10 12 13 14 15 21 16 22 17 23 17 24 25 26 1.6851 1.7019 1.4766 1.3971 1.4305 1.4015 1.343 1.3719 1.3521 1.3469 1.3856 1.5097 1.1207 1.1161 1.4535 1.4015 1.4021 1.4148 1.3977 1.0891 1.3973 1.0921 1.3988 1.0892 1.3989 1.0894 1.0892 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 10 8 14 3 3 3 9 9 19 3 3 5 7 7 12 4 4 8 1 1 3 9 9 15 9 9 16 2 2 6 12 12 17 13 13 17 15 15 16 5 5 6 3 3 3 4 5 6 7 7 7 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 8 11 11 11 18 18 9 19 20 19 20 20 5 10 10 12 13 13 8 14 14 3 4 4 15 21 21 16 22 22 6 10 10 17 23 23 17 24 24 16 25 25 6 26 26 126.5919 127.6349 105.4681 105.0792 114.0038 118.9026 110.7209 108.2704 108.9166 110.6127 111.6201 106.5521 130.0576 105.9671 123.9659 120.1685 119.6769 120.1544 110.0543 133.9005 116.0452 120.7034 125.8809 113.4027 119.7765 120.3283 119.894 119.7806 120.0657 120.1517 118.831 120.6905 120.4784 120.1397 119.8693 119.9907 120.1384 119.8442 120.0173 120.0071 119.9957 119.997 126.6041 117.7677 115.6283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 10 10 18 18 8 8 18 18 14 14 3 3 19 19 20 20 3 3 5 5 7 7 13 13 7 7 12 12 4 4 8 8 9 9 21 21 9 9 22 22 12 12 23 23 13 13 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 11 11 8 8 18 18 14 14 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 19 20 9 19 20 5 10 5 10 1 4 1 4 8 14 1 3 3 10 6 26 2 10 5 26 12 13 12 13 12 13 4 14 4 14 15 21 15 21 16 22 16 22 2 6 2 6 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 87.0783 -34.339 -149.8245 -85.6402 152.9424 37.457 5.5215 -175.5754 179.5437 -1.5531 -5.5409 175.6958 -179.4799 1.7568 0.0778 -179.9624 -179.8163 -1.1287 178.7427 0.0142 0.0005 179.9603 -179.91 0.037 -0.0266 -179.9871 97.05 -82.8321 -142.924 37.1939 -24.4683 155.6496 0.9765 -178.9913 179.9642 -0.0036 179.4512 -0.9344 -0.6673 178.9471 -179.5216 0.9955 0.5963 -178.8866 -0.035 -179.9811 179.9229 -0.0231 0.2862 -179.9165 -179.3299 0.4674 -0.1437 179.9952 179.3387 -0.5224 0.1646 179.971 -179.6324 0.174 -0.2361 179.9575 179.6247 -0.1817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 147 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44356 LenC2= 7700 LenP2D= 25039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.84D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00744 0.01117 0.01491 0.01649 0.01734 0.01838 0.02008 0.02038 0.02071 0.02079 0.02094 0.02105 0.02107 0.02110 0.02113 0.02115 0.02122 0.02244 0.04007 0.04812 0.06213 0.06542 0.10207 0.13365 0.15533 0.15970 0.16000 0.16001 0.16006 0.16023 0.17694 0.21969 0.22003 0.22262 0.23361 0.23844 0.24795 0.24843 0.24997 0.25022 0.25179 0.25418 0.26539 0.27506 0.31571 0.32159 0.32605 0.33317 0.33538 0.34595 0.34885 0.34907 0.34934 0.34955 0.35226 0.36842 0.39947 0.41696 0.41896 0.42261 0.43066 0.45215 0.45600 0.45851 0.45944 0.46975 0.47709 0.50614 0.53060 0.54295 0.58558 RFO step: Lambda=-1.39463878D-07. 1 2 3 0.00225977 0.00000217 0.00000000 0.00000129 0.00000009 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.35800 3.41551 2.81068 2.64239 2.65205 2.65380 2.51912 2.56158 2.57825 2.53939 2.59539 2.88208 2.08592 2.08440 2.72096 2.67664 2.68074 2.66749 2.67114 2.07218 2.66785 2.07247 2.67130 2.07013 2.67413 2.07019 2.07041 2.06434 2.18992 2.26068 1.83165 1.80574 1.96655 2.07411 1.97663 1.84077 1.87235 1.93289 1.94158 1.89486 2.23431 1.84446 2.20440 2.10606 2.09283 2.08427 1.93039 2.35385 1.99894 2.10418 2.16635 2.01252 2.10041 2.09040 2.09237 2.09817 2.08403 2.10099 2.06509 2.10419 2.11390 2.09502 2.09259 2.09557 2.09717 2.09172 2.09428 2.09131 2.09564 2.09623 2.20847 2.04485 2.02987 1.55164 -0.56477 -2.58236 -1.53614 2.63063 0.61304 0.04332 -3.10375 -3.14122 -0.00511 -0.05621 3.10244 3.13073 0.00620 0.00068 3.13927 -3.12813 -0.00428 3.13230 -0.00275 0.00432 -3.13824 3.14125 -0.00056 -0.00286 3.13969 1.80211 -1.34780 -2.41739 0.71588 -0.30840 2.82488 0.00293 -3.13632 3.13917 -0.00008 3.13860 -0.00524 0.00528 -3.13855 -3.14116 0.00207 -0.00778 3.13545 0.00472 -3.13665 -3.13997 0.00185 0.00017 -3.14087 -3.13918 0.00296 0.00484 -3.14157 -3.13840 -0.00162 -0.00316 3.14146 3.13788 -0.00069 0.00066 3.13923 -3.13611 0.00246 0.00015 0.00003 0.00001 0.00002 0.00004 0.00008 -0.00001 0.00008 0.00005 0.00015 0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00029 0.00004 0.00005 -0.00006 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00007 0.00000 0.00005 -0.00005 -0.00003 0.00002 -0.00006 0.00006 -0.00006 -0.00001 0.00007 0.00002 0.00004 -0.00006 0.00002 0.00003 -0.00005 -0.00002 -0.00005 0.00007 0.00004 -0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00006 0.00003 0.00053 0.00050 0.00047 0.00055 0.00052 0.00049 -0.00006 -0.00031 -0.00007 -0.00033 0.00030 0.00025 0.00032 0.00027 -0.00015 0.00004 -0.00013 -0.00008 -0.00035 -0.00004 0.00015 -0.00005 0.00002 -0.00006 -0.00010 0.00010 0.00104 0.00101 0.00102 0.00100 0.00108 0.00106 0.00031 0.00016 0.00006 -0.00009 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00010 -0.00003 -0.00012 -0.00013 -0.00006 0.00006 0.00014 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00011 0.00010 -0.00001 -0.00005 0.00001 -0.00003 0.00000 0.00005 0.00001 0.00005 0.00018 -0.00003 -0.00004 -0.00002 0.00012 0.00010 0.00001 0.00015 0.00007 0.00026 0.00003 0.00001 0.00002 -0.00001 -0.00015 -0.00002 0.00007 -0.00003 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00010 -0.00011 0.00001 0.00000 -0.00002 -0.00013 0.00003 0.00006 -0.00001 -0.00004 -0.00012 0.00009 0.00003 0.00003 -0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00016 0.00014 -0.00003 0.00008 -0.00006 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00016 0.00018 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00010 0.00000 -0.00010 0.00059 0.00058 0.00046 0.00067 0.00066 0.00054 0.00009 0.00022 0.00003 0.00016 -0.00052 -0.00015 -0.00045 -0.00008 0.00014 -0.00002 0.00035 -0.00004 0.00019 0.00004 0.00010 -0.00048 -0.00017 0.00043 -0.00034 0.00024 0.00160 0.00136 0.00167 0.00143 0.00168 0.00144 -0.00019 -0.00006 -0.00006 0.00006 -0.00024 -0.00022 0.00000 0.00002 0.00021 0.00000 -0.00003 -0.00024 0.00048 -0.00014 0.00031 -0.00030 0.00005 0.00001 0.00003 -0.00001 0.00002 -0.00007 0.00023 0.00014 -0.00007 -0.00003 -0.00003 0.00001 0.00003 -0.00001 0.00012 0.00008 0.00038 0.00026 0.00000 0.00003 0.00006 0.00011 0.00001 0.00013 0.00010 0.00023 0.00003 0.00008 0.00001 -0.00002 -0.00012 -0.00002 0.00010 -0.00007 0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 0.00011 -0.00010 -0.00002 -0.00005 -0.00010 -0.00013 0.00008 0.00001 -0.00004 -0.00001 -0.00017 0.00015 -0.00004 0.00002 0.00002 0.00003 0.00003 -0.00007 0.00004 -0.00013 0.00009 -0.00005 0.00004 0.00001 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00002 -0.00019 0.00019 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00012 -0.00005 -0.00007 0.00112 0.00108 0.00093 0.00122 0.00118 0.00103 0.00004 -0.00009 -0.00005 -0.00017 -0.00022 0.00011 -0.00013 0.00019 -0.00001 0.00002 0.00022 -0.00011 -0.00016 -0.00001 0.00024 -0.00054 -0.00015 0.00038 -0.00044 0.00034 0.00264 0.00237 0.00269 0.00243 0.00276 0.00249 0.00012 0.00010 0.00000 -0.00002 -0.00025 -0.00026 0.00002 0.00001 0.00020 -0.00010 -0.00006 -0.00036 0.00035 -0.00019 0.00037 -0.00017 0.00005 -0.00001 0.00006 0.00000 0.00003 -0.00007 0.00034 0.00024 -0.00008 -0.00008 -0.00001 -0.00001 0.00004 0.00004 0.00014 0.00014 3.35838 3.41577 2.81068 2.64242 2.65211 2.65392 2.51913 2.56171 2.57835 2.53962 2.59542 2.88217 2.08593 2.08438 2.72084 2.67662 2.68084 2.66743 2.67117 2.07220 2.66782 2.07248 2.67129 2.07013 2.67417 2.07019 2.07041 2.06436 2.19003 2.26058 1.83163 1.80569 1.96645 2.07398 1.97671 1.84078 1.87232 1.93287 1.94141 1.89501 2.23428 1.84448 2.20442 2.10609 2.09286 2.08420 1.93043 2.35372 1.99903 2.10413 2.16638 2.01253 2.10046 2.09041 2.09232 2.09820 2.08401 2.10097 2.06490 2.10438 2.11390 2.09502 2.09258 2.09559 2.09718 2.09171 2.09429 2.09130 2.09563 2.09625 2.20858 2.04480 2.02980 1.55276 -0.56369 -2.58143 -1.53492 2.63182 0.61407 0.04336 -3.10384 -3.14127 -0.00528 -0.05642 3.10255 3.13060 0.00639 0.00068 3.13929 -3.12790 -0.00439 3.13214 -0.00276 0.00457 -3.13877 3.14110 -0.00019 -0.00330 3.14002 1.80475 -1.34543 -2.41470 0.71831 -0.30564 2.82737 0.00305 -3.13622 3.13916 -0.00011 3.13835 -0.00549 0.00530 -3.13854 -3.14095 0.00197 -0.00784 3.13509 0.00506 -3.13684 -3.13960 0.00168 0.00022 -3.14089 -3.13912 0.00296 0.00487 3.14155 -3.13807 -0.00138 -0.00324 3.14137 3.13786 -0.00071 0.00070 3.13927 -3.13597 0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000025 0.008431 0.002260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.608571e-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 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 12 12 13 13 15 15 16 16 17 18 11 14 7 8 11 10 11 8 18 14 18 9 19 20 10 12 13 14 15 21 16 22 17 23 17 24 25 26 1.777 1.8074 1.4873 1.3983 1.4034 1.4043 1.3331 1.3555 1.3644 1.3438 1.3734 1.5251 1.1038 1.103 1.4399 1.4164 1.4186 1.4116 1.4135 1.0966 1.4118 1.0967 1.4136 1.0955 1.4151 1.0955 1.0956 1.0924 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 8 10 8 14 3 3 3 9 9 19 3 3 5 7 7 12 4 4 8 1 1 3 9 9 15 9 9 16 2 2 6 12 12 17 13 13 17 15 15 16 5 5 6 3 3 3 4 5 6 7 7 7 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 8 11 11 11 18 18 9 19 20 19 20 20 5 10 10 12 13 13 8 14 14 3 4 4 15 21 21 16 22 22 6 10 10 17 23 23 17 24 24 16 25 25 6 26 26 125.473 129.5274 104.9457 103.4615 112.6748 118.8379 113.2527 105.4683 107.278 110.7462 111.2445 108.5675 128.0166 105.6799 126.3027 120.6682 119.9104 119.4196 110.6031 134.8659 114.5308 120.5609 124.1226 115.3087 120.3448 119.7713 119.8839 120.2161 119.406 120.3779 118.3211 120.5612 121.1176 120.0356 119.8969 120.0675 120.1592 119.8469 119.9933 119.8233 120.0711 120.1054 126.5358 117.1613 116.3029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 10 10 18 18 8 8 18 18 14 14 3 3 19 19 20 20 3 3 5 5 7 7 13 13 7 7 12 12 4 4 8 8 9 9 21 21 9 9 22 22 12 12 23 23 13 13 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 11 11 8 8 18 18 14 14 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 19 20 9 19 20 5 10 5 10 1 4 1 4 8 14 1 3 3 10 6 26 2 10 5 26 12 13 12 13 12 13 4 14 4 14 15 21 15 21 16 22 16 22 2 6 2 6 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 88.9026 -32.3589 -147.9583 -88.0144 150.7242 35.1247 2.4822 -177.8318 -179.9787 -0.2926 -3.2205 177.757 179.3779 0.3554 0.0392 179.8669 -179.2286 -0.2454 179.4676 -0.1573 0.2477 -179.8078 179.9804 -0.0323 -0.1641 179.8909 103.2531 -77.2235 -138.5064 41.0171 -17.67 161.8535 0.1678 -179.6979 179.8609 -0.0048 179.8284 -0.3 0.3026 -179.8258 -179.975 0.1184 -0.4455 179.6478 0.2702 -179.7167 -179.9071 0.1059 0.0095 -179.9587 -179.862 0.1698 0.2771 180.0014 -179.8172 -0.0929 -0.181 179.9921 179.7871 -0.0397 0.038 179.8647 -179.6859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.0611999999998 AuxInfo=1/0/N:17,15,16,12,13,7,18,9,10,14,8,11,2,1,6,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:26ClClNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s5;s7;s4s8;s1s3s4;s9;s9;s2s6s10;s12;s13;s15s16;s5s6;s7;s7;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.967555 0.000000 2.710622 4.983987 0.000000 2.701100 3.286714 2.318683 0.000000 5.160102 4.545573 2.510156 3.649252 0.000000 6.190614 2.630841 4.112727 3.759663 2.445810 0.000000 3.207224 6.430359 1.476554 3.737957 3.164896 5.265797 0.000000 3.861099 4.025611 1.397084 2.339676 1.371893 2.739965 2.567383 0.000000 3.772646 7.042734 2.457021 4.440362 3.789531 5.854431 1.509730 3.343120 0.000000 3.828198 2.712178 2.276337 1.401540 2.494572 2.397630 3.718693 1.453498 4.430877 0.000000 1.685068 4.566645 1.430527 1.343018 3.603102 4.511334 2.608873 2.250398 3.369415 2.178850 0.000000 3.619783 7.805193 3.357784 4.954062 5.087117 6.967291 2.523953 4.436893 1.401546 5.278259 3.801047 0.000000 5.008271 7.204907 3.225598 5.122594 3.586867 5.661102 2.518197 3.595527 1.402115 4.774228 4.302409 2.429929 0.000000 5.200631 1.701904 3.588959 2.591469 2.844292 1.346875 4.956696 2.433108 5.598433 1.414763 3.581642 6.530230 5.684083 0.000000 4.781077 8.641137 4.569815 5.996616 5.991252 7.786906 3.806555 5.473652 2.421510 6.269089 4.973670 1.397729 2.800048 7.414999 0.000000 5.898810 8.103304 4.473134 6.135078 4.786650 6.646320 3.802493 4.818021 2.421687 5.851164 5.364591 2.800200 1.397307 6.682872 2.422967 0.000000 5.805989 8.779253 5.026139 6.521166 5.867996 7.647470 4.305813 5.634109 2.796111 6.520124 5.649295 2.423539 2.423303 7.484674 1.398766 1.398936 0.000000 6.119596 3.919335 3.642536 4.110791 1.352073 1.385557 4.489861 2.284584 5.050559 2.734141 4.462170 6.306170 4.710234 2.353246 7.121670 5.759934 6.888489 0.000000 4.211051 6.734894 2.115143 4.405413 2.870885 5.196228 1.120730 2.738407 2.174086 4.088344 3.443980 3.376640 2.701960 5.144870 4.538001 4.062476 4.811603 4.208306 0.000000 2.844221 7.032049 2.120004 4.077803 4.132661 6.119284 1.116100 3.399416 2.183265 4.354260 2.802429 2.673636 3.420922 5.675595 4.052824 4.578830 4.830670 5.431874 1.792879 0.000000 2.977678 7.950206 3.478822 4.860269 5.591254 7.377284 2.734745 4.746385 2.166092 5.437111 3.615586 1.089083 3.418453 6.784265 2.158034 3.889228 3.409335 6.822278 3.700390 2.457393 0.000000 5.489863 6.864886 3.244274 5.157558 2.844293 5.004689 2.721598 3.236788 2.166318 4.528882 4.501411 3.419416 1.092109 5.253646 3.892102 2.162909 3.413727 3.904077 2.525202 3.756771 4.320999 0.000000 5.121123 9.365906 5.403029 6.630062 7.005858 8.715939 4.680076 6.388542 3.408756 7.066849 5.602399 2.157873 3.889248 8.246912 1.089206 3.409937 2.160101 8.126347 5.478394 4.744672 2.482987 4.981286 0.000000 6.888935 8.467520 5.257056 6.851543 5.097845 6.832577 4.674157 5.367529 3.409037 6.397562 6.210795 3.889622 2.157410 7.046324 3.410298 1.089430 2.160721 5.902147 4.768436 5.530571 4.978632 2.488027 4.309711 0.000000 6.747957 9.593313 6.081751 7.460247 6.818381 8.494738 5.394974 6.632803 3.885278 7.461152 6.645621 3.409961 3.409695 8.359491 2.160122 2.160289 1.089168 7.761467 5.878602 5.899012 4.307560 4.312428 2.487731 2.488472 0.000000 7.154648 4.742771 4.586584 5.214609 2.106650 2.112353 5.233883 3.294233 5.710691 3.837018 5.519007 7.026872 5.162505 3.324040 7.757502 6.124476 7.367243 1.104060 4.776505 6.205637 7.629939 4.215246 8.800131 6.092503 8.182648 0.000000 0.5683629 0.2241880 0.1829474 -14.02601 -10.04368 -10.01695 -10.00859 -9.98849 -9.97541 -9.97352 -9.93153 -9.91947 -9.91796 -9.91748 -9.91701 -9.91626 -9.24004 -9.20310 -7.06581 -7.05167 -7.05086 -7.02857 -7.01558 -7.01359 -0.98899 -0.93046 -0.87852 -0.85319 -0.85059 -0.80124 -0.79908 -0.73141 -0.71166 -0.69461 -0.66300 -0.62251 -0.61234 -0.56765 -0.56287 -0.54103 -0.52049 -0.51283 -0.48667 -0.47330 -0.45236 -0.44936 -0.43640 -0.42465 -0.42360 -0.40289 -0.40088 -0.39195 -0.38623 -0.37048 -0.35303 -0.34336 -0.33196 -0.32647 -0.32018 -0.31328 -0.28726 -0.28514 -0.28266 -0.25987 -0.25504 -0.24398 -0.24129 -0.23765 -0.22447 -0.09814 -0.07241 -0.05451 -0.05113 -0.03388 -0.01151 0.01809 0.06430 0.07063 0.07388 0.08630 0.09786 0.10109 0.11970 0.12235 0.13071 0.13298 0.13608 0.14393 0.15429 0.16591 0.17458 0.18933 0.20232 0.20897 0.21630 0.22001 0.23483 0.24356 0.24981 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.75904 -100.72201 -14.10029 -14.03593 -14.03235 -14.02601 -10.04368 -10.01695 -10.00859 -9.98849 -9.97541 -9.97352 -9.93153 -9.91947 -9.91796 -9.91748 -9.91701 -9.91626 -9.24004 -9.20310 -7.06581 -7.05167 -7.05086 -7.02857 -7.01558 -7.01359 -0.98899 -0.93046 -0.87852 -0.85319 -0.85059 -0.80124 -0.79908 -0.73141 -0.71166 -0.69461 -0.66300 -0.62251 -0.61234 -0.56765 -0.56287 -0.54103 -0.52049 -0.51283 -0.48667 -0.47330 -0.45236 -0.44936 -0.43640 -0.42465 -0.42360 -0.40289 -0.40088 -0.39195 -0.38623 -0.37048 -0.35303 -0.34336 -0.33196 -0.32647 -0.32018 -0.31328 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22401 0.97486 1.00862 1.10578 0.89043 1.79718 1.78856 1.80275 0.22677 0.22747 0.22674 0.86321 0.75392 0.92969 0.78630 0.62033 0.92327 0.74384 1.22401 0.97480 1.00912 1.10058 0.89510 1.79184 1.80104 1.79562 0.22759 0.22663 0.22757 0.79144 0.91082 0.83615 0.69082 0.86486 0.79171 1.15925 0.83095 0.83136 0.70171 1.01220 0.97076 1.08546 0.15332 0.04898 0.31322 1.15981 0.83026 0.88949 0.76469 0.94636 1.00362 0.95650 0.03706 0.10734 0.25296 1.15973 0.83034 0.88582 0.73863 1.03091 0.94898 0.95354 0.15823 0.01667 0.29397 1.15975 0.83034 0.88812 0.72918 1.05516 0.98309 0.89043 0.21105 0.01747 0.18396 1.17427 0.81418 0.72685 0.75692 0.78432 0.97448 0.89532 0.06943 0.27755 0.13923 1.17430 0.81410 0.76839 0.27555 0.85213 0.87447 0.85323 0.08134 -0.03378 0.18049 1.17435 0.81401 0.75661 0.34507 0.85531 0.92448 0.82771 -0.01815 -0.22879 0.04505 1.17427 0.81401 0.75856 0.34664 0.90432 0.85156 0.86204 -0.07105 0.04761 0.17082 1.17430 0.81423 0.77511 0.44247 0.88750 0.81815 0.87231 0.12663 0.04856 0.22719 1.17437 0.81403 0.75427 0.53641 0.86108 0.93788 0.82958 0.10822 0.20401 0.17484 1.17436 0.81401 0.75406 0.55010 0.87508 0.92382 0.82975 0.16388 0.11155 0.17573 1.17433 0.81403 0.75646 0.63678 0.86292 0.90124 0.82428 0.12386 0.09453 0.14866 1.17439 0.81412 0.75689 0.51002 0.86825 0.92812 0.82475 0.15455 0.03709 0.16206 1.17439 0.81411 0.75665 0.51323 0.85697 0.94240 0.82139 0.06191 0.14473 0.14663 1.17440 0.81414 0.75707 0.52319 0.87044 0.91677 0.83059 0.16104 -0.01316 0.19854 1.17447 0.81424 0.78256 0.48770 0.81450 0.94773 0.78900 0.19947 0.15396 0.19988 0.50095 0.23765 0.50517 0.24983 0.51853 0.24000 0.51436 0.21737 0.51856 0.24702 0.51830 0.24601 0.51837 0.24399 0.50858 0.24053 -4.8281 -0.0492 1.7988 5.1525 -123.3414 -114.5603 -115.5188 1.9570 7.2108 -3.9319 -5.5346 3.2465 2.2881 1.9570 7.2108 -3.9319 -153.1159 80.8644 30.5392 -56.3043 5.1323 -6.9631 -32.3515 19.1150 15.2270 9.1371 -5384.8004 -1737.7735 -622.5528 -117.7215 320.8687 0.1069 0.1045 123.2361 -2.2533 -1185.4748 -951.4722 -413.8454 0.1025 88.6566 -18.3530 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 0 271.0611999999998 AuxInfo=1/0/N:17,15,16,12,13,7,18,9,10,14,8,11,2,1,6,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:26ClClNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s5;s7;s4s8;s1s3s4;s9;s9;s2s6s10;s12;s13;s15s16;s5s6;s7;s7;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.098513 0.000000 2.768244 5.060092 0.000000 2.755423 3.368307 2.312170 0.000000 5.193081 4.641594 2.475366 3.644479 0.000000 6.247151 2.716061 4.085857 3.767492 2.445162 0.000000 3.276833 6.512411 1.487347 3.749287 3.099995 5.223007 0.000000 3.926374 4.097647 1.398293 2.338475 1.355530 2.708550 2.565396 0.000000 3.895814 7.213694 2.515812 4.538681 3.773602 5.882867 1.525134 3.407991 0.000000 3.886602 2.802452 2.262015 1.404333 2.494352 2.399771 3.710858 1.439868 4.507026 0.000000 1.776978 4.632455 1.403405 1.333061 3.551000 4.476251 2.615094 2.221930 3.453448 2.149605 0.000000 3.843618 8.120027 3.485836 5.188496 5.129030 7.101556 2.556557 4.581666 1.416417 5.472925 4.013559 0.000000 5.102987 7.308779 3.253748 5.165459 3.560086 5.642123 2.548744 3.627121 1.418587 4.799944 4.332926 2.447974 0.000000 5.260501 1.807409 3.563355 2.600299 2.834964 1.343790 4.928021 2.398639 5.653116 1.411576 3.552791 6.711006 5.682353 0.000000 5.011768 9.001781 4.706185 6.259826 6.061264 7.960114 3.855961 5.640991 2.455033 6.495685 5.198722 1.413509 2.827388 7.636180 0.000000 6.029049 8.273965 4.533952 6.237262 4.804334 6.687727 3.848527 4.894391 2.453823 5.936358 5.445792 2.824872 1.411766 6.746733 2.447524 0.000000 5.993279 9.072070 5.134923 6.722251 5.928241 7.779727 4.361753 5.772210 2.836641 6.697065 5.815026 2.448778 2.450090 7.652698 1.413589 1.415089 0.000000 6.169754 4.001013 3.618597 4.113826 1.364354 1.373420 4.441039 2.263808 5.056599 2.735739 4.421536 6.387740 4.686994 2.339322 7.235397 5.786714 6.979186 0.000000 4.244987 6.731652 2.075175 4.346159 2.742530 5.071149 1.103819 2.665807 2.176493 4.003493 3.386407 3.375797 2.746810 5.030950 4.562508 4.117229 4.859789 4.088083 0.000000 2.876400 7.081710 2.098421 4.054017 4.047491 6.050717 1.103017 3.367113 2.182154 4.313102 2.783905 2.676275 3.449614 5.618602 4.078985 4.621445 4.874190 5.360173 1.791770 0.000000 3.271108 8.322422 3.632476 5.154984 5.645320 7.547062 2.762380 4.914239 2.179697 5.675181 3.892852 1.096550 3.442159 7.011394 2.178295 3.921422 3.441453 6.924987 3.680962 2.441162 0.000000 5.537272 6.856018 3.221455 5.109913 2.761936 4.889013 2.742178 3.193708 2.177818 4.460437 4.454941 3.439449 1.096702 5.146785 3.924073 2.182150 3.446079 3.805098 2.581528 3.784177 4.345045 0.000000 5.389877 9.800369 5.560508 6.952071 7.096386 8.937976 4.732561 6.583998 3.445873 7.342882 5.875294 2.177540 3.922851 8.526530 1.095468 3.441285 2.179445 8.271915 5.499021 4.769976 2.505885 5.019528 0.000000 7.001494 8.587928 5.301893 6.917954 5.110631 6.841874 4.722956 5.422026 3.445119 6.449315 6.261992 3.920365 2.175459 7.071740 3.440571 1.095498 2.180025 5.910905 4.835757 5.580938 5.016915 2.511584 4.347212 0.000000 6.945456 9.914579 6.197974 7.680734 6.893855 8.651052 5.457364 6.782984 3.932254 7.657377 6.824711 3.441841 3.442692 8.552610 2.179604 2.181324 1.095613 7.871051 5.934470 5.950056 4.346472 4.351775 2.511423 2.512280 0.000000 7.186869 4.814762 4.545855 5.205593 2.101323 2.099826 5.159323 3.260584 5.678343 3.827444 5.462495 7.055938 5.108269 3.305822 7.817269 6.114914 7.411524 1.092404 4.637999 6.110802 7.675357 4.100335 8.886952 6.072172 8.246212 0.000000 0.5638924 0.2152161 0.1748552 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= 201 202 202 202 202 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 8778 NPrTT= 44356 LenC2= 7652 LenP2D= 24849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.05D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 201 202 202 202 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1599.85063076315 -1599.75931930256 0.091311460591 -1600.04407430584 -0.284755003285 -1600.03418158342 0.009892722421 -1600.09937438463 -0.065192801210 -1600.11098198672 -0.011607602085 -1600.11151597747 -0.000533990748 -1600.11161345489 -0.000097477429 -1600.11161972161 -0.000006266720 -1600.11172890145 -0.000109179841 -1600.11172773707 0.000001164386 -1600.11172929555 -0.000001558483 -1600.11172939488 -0.000000099333 -1600.11172944023 -0.000000045346 -1600.11172944338 -0.000000003148 -1600.11172944361 -0.000000000236 -1600.11172944360 0.000000000009 -1600.11172944365 -0.000000000042 -1600.11172944 18 1.594837352039e+03 -6.670256146236e+03 2.023867931734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89951557e+00 -1.93724805e-02 7.07693685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.022039397 -0.038323053 0.000460435 0.035569460 -0.018275901 -0.026388843 0.009645908 -0.006045179 -0.003655533 -0.004059819 -0.004655664 -0.000444941 -0.014116637 -0.012579208 0.003597447 -0.004755085 0.008980787 0.005732434 -0.000683865 0.001297667 0.015549299 0.016147916 0.005939506 -0.004460197 0.003020342 -0.003340847 0.008151956 -0.015845955 0.000820255 0.008842548 0.030256638 0.052404468 0.003411557 -0.001383545 -0.005733843 0.001005761 0.004528329 0.007047083 0.002553542 -0.033932136 0.013530065 0.023832945 -0.006917924 -0.007147956 -0.004945247 0.000245003 0.010405459 -0.002932565 -0.007823443 0.002965795 -0.006882111 0.011678165 0.001322648 -0.006237620 0.002717713 -0.006211728 -0.008883127 0.003800204 0.004889739 -0.005436154 -0.000022739 -0.003929490 0.002162537 0.002100363 0.001227733 0.001981943 -0.002976540 -0.002731161 -0.001704994 -0.000425305 0.004004373 -0.000998253 -0.003254929 0.001320880 -0.002705149 -0.001472723 -0.007182431 -0.001607671 0.052404468 0.012645474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1600.12395936316 -1600.12404616996 -0.000086806805 -1600.12404617099 -0.000000001023 -1600.12418672974 -0.000140558752 -1600.12418583106 0.000000898676 -1600.12418713740 -0.000001306338 -1600.12418715962 -0.000000022218 -1600.12418721091 -0.000000051295 -1600.12418721131 -0.000000000397 -1600.12418721143 -0.000000000119 -1600.12418721147 -0.000000000044 -1600.12418721 11 1.594408884712e+03 -6.633992980819e+03 2.005955400216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.752590 -100.716154 -14.104334 -14.043266 -14.038026 -14.035192 -10.049167 -10.025285 -10.012604 -9.994526 -9.981069 -9.977356 -9.937265 -9.924807 -9.923071 -9.922765 -9.922107 -9.920969 -9.231461 -9.194946 -7.057802 -7.043230 -7.042591 -7.020921 -7.007537 -7.005910 -0.999178 -0.938688 -0.881049 -0.850807 -0.828289 -0.795251 -0.784153 -0.732425 -0.718437 -0.691315 -0.664976 -0.630111 -0.621226 -0.568728 -0.562356 -0.543321 -0.522687 -0.514765 -0.485478 -0.474722 -0.454147 -0.442438 -0.436682 -0.426964 -0.421665 -0.400671 -0.398465 -0.390243 -0.385168 -0.375374 -0.349463 -0.339837 -0.328715 -0.322948 -0.318909 -0.312610 -0.293544 -0.285254 -0.278194 -0.266939 -0.262950 -0.244939 -0.243049 -0.241310 -0.233478 -0.104193 -0.076185 -0.059854 -0.055028 -0.046690 -0.037423 -0.023505 0.059973 0.063470 0.073546 0.083761 0.098822 0.102487 0.116884 0.119876 0.126841 0.128885 0.131883 0.141366 0.156720 0.160379 0.171128 0.188888 0.199526 0.206337 0.211278 0.220467 0.232077 0.240356 0.247296 0.257006 0.262072 0.265483 0.272271 0.279562 0.282745 0.295512 0.300361 0.301013 0.312561 0.318318 0.327558 0.332142 0.335037 0.352992 0.356280 0.365368 0.371869 0.374319 0.382066 0.387395 0.393907 0.396142 0.412696 0.418434 0.430762 0.445370 0.459952 0.464423 0.473390 0.484312 0.486472 0.496718 0.514137 0.539163 0.559854 0.573394 0.581907 0.588437 0.594899 0.607466 0.613468 0.622346 0.633959 0.647173 0.654916 0.661908 0.670374 0.677720 0.686965 0.696714 0.713343 0.721678 0.729618 0.744995 0.768557 0.796317 0.812686 0.843192 0.877194 0.888872 0.902826 0.907665 0.921948 0.933029 0.972080 0.988557 0.993515 1.004968 1.056432 1.078095 1.095024 1.117618 1.123266 1.142752 1.167555 1.180410 1.246690 1.289088 1.322036 1.384947 1.405196 1.420053 1.468033 1.510738 5.844024 5.860364 5.866388 5.882213 5.890444 5.901267 8.789961 8.870355 22.280569 22.327332 22.401399 22.457578 22.509155 22.522921 22.539327 22.583934 22.634606 22.648449 22.672164 22.760321 31.449354 31.481482 31.494560 31.523371 217.694318 217.784757 137.016775 137.016819 22.044614 22.045655 22.046429 22.045493 15.956043 15.956187 15.952707 15.956250 15.951941 15.957242 15.955652 15.954962 15.955928 15.956114 15.955844 15.954667 21.398359 21.398403 20.478327 20.498179 20.498580 20.478887 20.497167 20.498975 1.797495 1.864964 2.044304 2.126464 2.720355 1.526216 2.720819 1.775147 2.090238 1.607179 1.693471 1.761902 2.113312 1.600404 1.516223 1.789939 1.538110 1.818290 1.099013 1.477614 1.318875 1.967645 1.389969 1.294483 1.687735 1.300029 1.964424 1.223379 1.357749 1.335861 1.540375 1.003114 1.653453 1.815422 1.768440 1.942931 1.975882 2.075747 2.427074 1.824916 1.975534 1.758903 1.197148 1.303222 1.994479 1.899640 1.852297 1.541161 1.395962 3.019821 2.099431 2.898115 2.167996 1.925342 1.358359 1.369109 1.714033 1.763790 1.306866 1.607867 1.246074 1.382228 1.133020 1.610378 1.956426 1.381192 1.512010 1.386141 1.080767 2.012928 1.456165 1.718914 1.209124 1.873313 1.350900 1.410774 1.302034 1.382801 1.585420 1.422152 1.401073 2.203974 1.388140 1.670383 1.911633 1.988165 1.593712 1.663063 1.899648 1.848876 1.955158 1.957681 1.695394 1.802134 2.153696 2.224740 2.159047 1.962836 1.741921 2.135668 2.462839 1.984304 2.359347 2.620741 2.365416 1.731580 2.222395 2.623812 2.299536 3.599231 2.239060 2.590951 2.578095 2.695910 2.182506 3.029912 2.158646 2.198661 2.495287 2.019762 2.302344 2.387347 2.512599 2.495389 2.650655 2.598506 2.646113 2.846225 2.864491 2.613675 2.606886 2.710270 2.638627 2.573855 2.555741 2.839467 2.903325 2.878006 2.660446 2.803182 2.917331 2.876608 2.861016 2.971314 2.975624 2.881713 2.783992 2.977687 3.348019 3.609721 2.593002 2.813533 2.768223 3.063326 2.766485 4.132010 4.006491 3.753018 3.458527 3.772984 16.511848 16.578914 16.516584 16.510115 16.513822 16.579952 34.870904 34.908838 57.408835 57.404790 57.404370 57.397498 57.408896 57.404143 57.406246 57.399161 57.387158 57.393412 57.394714 57.381733 80.071928 80.071438 80.068900 80.068708 561.934946 562.039970 1.594408884712D+03 PT1932.100S 2018-01-22T15:31:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl N N N N C C C C C C C C C C C C H H H H H H H H 0.106268 0.096468 -0.107204 0.051913 -0.016811 0.051464 -0.612556 0.159762 0.504356 0.141238 -0.186448 -0.394670 -0.372340 -0.337070 -0.230228 -0.232414 -0.233018 -0.363521 0.261404 0.245001 0.241471 0.268277 0.234428 0.235697 0.237639 0.250895 0.00000 -14.03519 -10.04917 -10.02529 -10.01260 -9.99453 -9.98107 -9.97736 -9.93726 -9.92481 -9.92307 -9.92277 -9.92211 -9.92097 -9.23146 -9.19495 -7.05780 -7.04323 -7.04259 -7.02092 -7.00754 -7.00591 -0.99918 -0.93869 -0.88105 -0.85081 -0.82829 -0.79525 -0.78415 -0.73243 -0.71844 -0.69132 -0.66498 -0.63011 -0.62123 -0.56873 -0.56236 -0.54332 -0.52269 -0.51476 -0.48548 -0.47472 -0.45415 -0.44244 -0.43668 -0.42696 -0.42166 -0.40067 -0.39846 -0.39024 -0.38517 -0.37537 -0.34946 -0.33984 -0.32872 -0.32295 -0.31891 -0.31261 -0.29354 -0.28525 -0.27819 -0.26694 -0.26295 -0.24494 -0.24305 -0.24131 -0.23348 -0.10419 -0.07619 -0.05985 -0.05503 -0.04669 -0.03742 -0.02350 0.05997 0.06347 0.07355 0.08376 0.09882 0.10249 0.11688 0.11988 0.12684 0.12888 0.13188 0.14137 0.15672 0.16038 0.17113 0.18889 0.19953 0.20634 0.21128 0.22047 0.23208 0.24036 0.24730 0.25701 0.26207 0.26548 0.27227 0.27956 0.28275 0.29551 0.30036 0.30101 0.31256 0.31832 0.32756 0.33214 0.33504 0.35299 0.35628 0.36537 0.37187 0.37432 0.38207 0.38740 0.39391 0.39614 0.41270 0.41843 0.43076 0.44537 0.45995 0.46442 0.47339 0.48431 0.48647 0.49672 0.51414 0.53916 0.55985 0.57339 0.58191 0.58844 0.59490 0.60747 0.61347 0.62235 0.63396 0.64717 0.65492 0.66191 0.67037 0.67772 0.68696 0.69671 0.71334 0.72168 0.72962 0.74500 0.76856 0.79632 0.81269 0.84319 0.87719 0.88887 0.90283 0.90766 0.92195 0.93303 0.97208 0.98856 0.99351 1.00497 1.05643 1.07809 1.09502 1.11762 1.12327 1.14275 1.16755 1.18041 1.24669 1.28909 1.32204 1.38495 1.40520 1.42005 1.46803 1.51074 5.84402 5.86036 5.86639 5.88221 5.89044 5.90127 8.78996 8.87035 22.28057 22.32733 22.40140 22.45758 22.50915 22.52292 22.53933 22.58393 22.63461 22.64845 22.67216 22.76032 31.44935 31.48148 31.49456 31.52337 217.69432 217.78476 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74386 1.22398 0.97522 1.00887 1.10528 0.90167 1.79731 1.78689 1.80281 0.22720 0.22812 0.22712 0.85956 0.72579 0.92594 0.82289 0.64467 0.94456 0.74386 1.22398 0.97514 1.00948 1.09970 0.90554 1.78992 1.80110 1.79590 0.22827 0.22710 0.22800 0.76042 0.90607 0.83407 0.70567 0.89981 0.83401 1.15923 0.83094 0.83203 0.69808 1.01065 0.97386 1.09141 0.15107 0.03701 0.31765 1.15982 0.83023 0.89215 0.76797 0.95724 0.99434 0.95357 0.02938 0.10185 0.25181 1.15975 0.83029 0.88780 0.74557 1.04088 0.94750 0.94221 0.16953 0.00516 0.29117 1.15973 0.83036 0.88792 0.72304 1.05600 0.99481 0.88692 0.19118 0.01863 0.18448 1.17428 0.81416 0.73000 0.74657 0.78035 0.98255 0.89047 0.06678 0.26123 0.14082 1.17429 0.81406 0.77157 0.25594 0.85702 0.87945 0.85723 0.08781 -0.03905 0.18323 1.17439 0.81405 0.75566 0.37015 0.85741 0.91160 0.81795 -0.04807 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H H H H 0.048267 0.031958 -0.101925 0.061628 -0.019866 0.066931 -0.587213 0.158452 0.500632 0.173272 -0.166693 -0.399644 -0.362746 -0.322925 -0.222609 -0.228721 -0.230138 -0.363605 0.261802 0.244894 0.236989 0.265631 0.231511 0.231988 0.234362 0.257770 0.00000 -1.99278006e+00 1.87599918e-01 7.62635123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0651 0.4768 1.9384 5.4443 -124.6943 -115.3716 -116.2376 2.8870 8.0603 -4.4171 -5.9265 3.3963 2.5302 2.8870 8.0603 -4.4171 -187.2135 86.5198 30.4133 -59.4689 5.9858 -4.9227 -34.4709 21.0253 14.5306 10.8235 -5672.6229 -1792.4284 -588.9105 -92.0635 318.6175 10.3389 0.2270 107.4297 -2.0019 -1247.2286 -1004.0781 -412.5402 -12.3415 82.9381 -15.8902 0 -1600.1241872 9.055E-9 5.471E-5 -4.4061943,2.5250523,1.881142,2.1464371,5.9926494,-3.2839697 C01 [X(C12H8Cl2N4)] -1.9927801 0.1875999 0.7626351 @ -0.000085873 -0.000122013 0.000002864 0.000032084 0.000015014 -0.000017537 -0.000016484 0.000023143 0.000060829 -0.000009182 -0.000082711 -0.000033658 -0.000064193 0.000077993 0.000045800 0.000061140 0.000172052 -0.000002798 0.000020231 -0.000008862 0.000033335 0.000029416 -0.000092066 -0.000093439 -0.000010708 -0.000039278 -0.000000553 -0.000004633 0.000163826 0.000071381 0.000098417 0.000098025 -0.000041184 -0.000004321 0.000026479 0.000001865 -0.000018237 0.000033312 -0.000036573 -0.000070367 -0.000244472 -0.000016080 -0.000005021 0.000011901 -0.000000415 0.000015547 0.000004451 0.000009056 -0.000002713 -0.000000449 0.000004397 0.000044820 -0.000060668 0.000033556 -0.000007070 0.000009217 0.000000990 -0.000005331 -0.000010175 -0.000022370 -0.000004878 0.000000865 -0.000004419 0.000001461 -0.000002439 0.000005980 0.000000856 0.000009357 -0.000000101 0.000004132 0.000001936 0.000007473 0.000003921 0.000003884 0.000001163 -0.000003014 0.000011677 -0.000009559 271.0611999999998 AuxInfo=1/0/N:17,15,16,12,13,7,18,9,10,14,8,11,2,1,6,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:26ClClNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s5;s7;s4s8;s1s3s4;s9;s9;s2s6s10;s12;s13;s15s16;s5s6;s7;s7;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000245264 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H8Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.0611999999998 0 1 AuxInfo=1/0/N:17,15,16,12,13,7,18,9,10,14,8,11,2,1,6,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:26ClClNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s5;s7;s4s8;s1s3s4;s9;s9;s2s6s10;s12;s13;s15s16;s5s6;s7;s7;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9352.inp" -scrdir="/scratch/" chk=000245264-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245264 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 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000064 0.015979 0.006142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.360072e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.5045616210 212 488 212 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.0611999999998 AuxInfo=1/0/N:17,15,16,12,13,7,18,9,10,14,8,11,2,1,6,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:26ClClNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s5;s7;s4s8;s1s3s4;s9;s9;s2s6s10;s12;s13;s15s16;s5s6;s7;s7;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.098512 0.000000 2.768243 5.060091 0.000000 2.755422 3.368307 2.312170 0.000000 5.193080 4.641594 2.475365 3.644479 0.000000 6.247150 2.716061 4.085857 3.767493 2.445162 0.000000 3.276832 6.512411 1.487347 3.749287 3.099995 5.223007 0.000000 3.926374 4.097647 1.398293 2.338475 1.355530 2.708550 2.565397 0.000000 3.895813 7.213693 2.515812 4.538680 3.773601 5.882866 1.525133 3.407991 0.000000 3.886601 2.802451 2.262015 1.404333 2.494352 2.399771 3.710858 1.439869 4.507026 0.000000 1.776977 4.632455 1.403404 1.333061 3.551000 4.476252 2.615094 2.221931 3.453447 2.149605 0.000000 3.843618 8.120026 3.485836 5.188496 5.129029 7.101555 2.556556 4.581666 1.416416 5.472924 4.013558 0.000000 5.102988 7.308779 3.253749 5.165460 3.560086 5.642123 2.548744 3.627122 1.418587 4.799944 4.332926 2.447974 0.000000 5.260501 1.807409 3.563355 2.600299 2.834965 1.343789 4.928021 2.398640 5.653116 1.411576 3.552792 6.711006 5.682354 0.000000 5.011769 9.001781 4.706185 6.259826 6.061263 7.960114 3.855960 5.640992 2.455033 6.495685 5.198721 1.413509 2.827388 7.636180 0.000000 6.029049 8.273965 4.533953 6.237262 4.804334 6.687727 3.848527 4.894392 2.453824 5.936358 5.445792 2.824872 1.411766 6.746733 2.447523 0.000000 5.993279 9.072070 5.134923 6.722251 5.928240 7.779727 4.361753 5.772211 2.836641 6.697065 5.815025 2.448778 2.450090 7.652699 1.413589 1.415089 0.000000 6.169754 4.001013 3.618597 4.113826 1.364354 1.373419 4.441040 2.263808 5.056599 2.735739 4.421536 6.387740 4.686995 2.339322 7.235397 5.786715 6.979186 0.000000 4.244987 6.731651 2.075175 4.346159 2.742530 5.071149 1.103820 2.665807 2.176493 4.003493 3.386407 3.375796 2.746809 5.030950 4.562507 4.117229 4.859789 4.088083 0.000000 2.876399 7.081710 2.098422 4.054017 4.047491 6.050717 1.103016 3.367113 2.182154 4.313102 2.783904 2.676275 3.449614 5.618603 4.078985 4.621445 4.874190 5.360173 1.791770 0.000000 3.271108 8.322422 3.632476 5.154984 5.645319 7.547061 2.762379 4.914240 2.179697 5.675181 3.892851 1.096550 3.442159 7.011394 2.178295 3.921421 3.441453 6.924987 3.680961 2.441162 0.000000 5.537271 6.856017 3.221455 5.109913 2.761935 4.889012 2.742178 3.193708 2.177817 4.460437 4.454941 3.439448 1.096701 5.146785 3.924073 2.182150 3.446079 3.805098 2.581527 3.784176 4.345044 0.000000 5.389877 9.800369 5.560508 6.952071 7.096385 8.937975 4.732560 6.583998 3.445873 7.342882 5.875293 2.177539 3.922850 8.526530 1.095467 3.441285 2.179445 8.271915 5.499020 4.769976 2.505884 5.019527 0.000000 7.001494 8.587928 5.301893 6.917954 5.110630 6.841874 4.722955 5.422027 3.445119 6.449315 6.261992 3.920365 2.175459 7.071740 3.440570 1.095499 2.180025 5.910905 4.835756 5.580938 5.016915 2.511584 4.347212 0.000000 6.945456 9.914579 6.197974 7.680734 6.893855 8.651051 5.457363 6.782985 3.932254 7.657376 6.824710 3.441841 3.442691 8.552609 2.179604 2.181323 1.095613 7.871051 5.934469 5.950056 4.346472 4.351775 2.511423 2.512280 0.000000 7.186869 4.814762 4.545855 5.205594 2.101323 2.099826 5.159323 3.260584 5.678343 3.827444 5.462496 7.055938 5.108269 3.305822 7.817269 6.114914 7.411524 1.092404 4.637999 6.110802 7.675357 4.100335 8.886952 6.072172 8.246211 0.000000 C12H8Cl2N4 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 0 271.0611999999998 AuxInfo=1/0/N:17,15,16,12,13,7,18,9,10,14,8,11,2,1,6,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:26ClClNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3;s3s5;s7;s4s8;s1s3s4;s9;s9;s2s6s10;s12;s13;s15s16;s5s6;s7;s7;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5638924 0.2152161 0.1748552 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= 8778 NPrTT= 44356 LenC2= 7652 LenP2D= 24849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.05D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 201 201 202 202 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1599.88509799961 -1599.71611454373 0.168983455890 -1600.06152326729 -0.345408723566 -1600.06115269680 0.000370570487 -1600.11445320412 -0.053300507310 -1600.12351439146 -0.009061187346 -1600.12397019733 -0.000455805873 -1600.12405612714 -0.000085929807 -1600.12406231373 -0.000006186589 -1600.12420245806 -0.000140144334 -1600.12420131984 0.000001138225 -1600.12420294150 -0.000001621661 -1600.12420294298 -0.000000001484 -1600.12420300351 -0.000000060529 -1600.12420300929 -0.000000005772 -1600.12420300957 -0.000000000289 -1600.12420300957 0.000000000008 -1600.12420300963 -0.000000000059 -1600.12420301 18 1.594408786288e+03 -6.633993039480e+03 2.005955488562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734015. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.24D-14 1.23D-09 XBig12= 4.23D+02 1.13D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.24D-14 1.23D-09 XBig12= 1.43D+02 2.21D+00. 78 vectors produced by pass 2 Test12= 1.24D-14 1.23D-09 XBig12= 1.03D+00 2.40D-01. 78 vectors produced by pass 3 Test12= 1.24D-14 1.23D-09 XBig12= 1.93D-03 6.46D-03. 70 vectors produced by pass 4 Test12= 1.24D-14 1.23D-09 XBig12= 4.96D-07 5.41D-05. 19 vectors produced by pass 5 Test12= 1.24D-14 1.23D-09 XBig12= 7.18D-11 8.10D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.23D-09 XBig12= 1.78D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.977 21.925 184.838 0.483 -6.599 105.621 389.237 60.577 404.080 17.204 -25.769 201.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1716.200S 2018-01-22T15:39:03.000+01:00 -100.75259 -100.71615 -14.10433 -14.04326 -14.03802 -14.03519 -10.04917 -10.02528 -10.01260 -9.99452 -9.98106 -9.97736 -9.93727 -9.92481 -9.92307 -9.92277 -9.92211 -9.92097 -9.23146 -9.19494 -7.05780 -7.04323 -7.04259 -7.02092 -7.00753 -7.00591 -0.99918 -0.93869 -0.88105 -0.85081 -0.82829 -0.79526 -0.78415 -0.73243 -0.71844 -0.69131 -0.66497 -0.63011 -0.62123 -0.56873 -0.56236 -0.54332 -0.52269 -0.51476 -0.48549 -0.47472 -0.45415 -0.44244 -0.43668 -0.42696 -0.42166 -0.40067 -0.39846 -0.39024 -0.38517 -0.37537 -0.34946 -0.33984 -0.32871 -0.32295 -0.31891 -0.31261 -0.29354 -0.28525 -0.27819 -0.26694 -0.26295 -0.24494 -0.24305 -0.24131 -0.23348 -0.10419 -0.07618 -0.05985 -0.05503 -0.04669 -0.03742 -0.02350 0.05997 0.06347 0.07355 0.08375 0.09881 0.10249 0.11689 0.11988 0.12684 0.12889 0.13188 0.14136 0.15673 0.16038 0.17113 0.18892 0.19953 0.20634 0.21127 0.22048 0.23208 0.24037 0.24728 0.25701 0.26207 0.26549 0.27227 0.27956 0.28274 0.29551 0.30037 0.30104 0.31256 0.31832 0.32757 0.33213 0.33503 0.35299 0.35628 0.36537 0.37186 0.37430 0.38205 0.38740 0.39387 0.39607 0.41272 0.41844 0.43076 0.44538 0.45995 0.46442 0.47340 0.48431 0.48649 0.49673 0.51413 0.53917 0.55986 0.57338 0.58191 0.58843 0.59489 0.60747 0.61346 0.62234 0.63396 0.64716 0.65491 0.66191 0.67037 0.67772 0.68697 0.69672 0.71336 0.72168 0.72962 0.74499 0.76856 0.79631 0.81268 0.84320 0.87719 0.88887 0.90283 0.90766 0.92196 0.93304 0.97209 0.98856 0.99351 1.00498 1.05644 1.07812 1.09502 1.11762 1.12328 1.14272 1.16757 1.18043 1.24668 1.28910 1.32203 1.38495 1.40520 1.42005 1.46803 1.51073 5.84402 5.86036 5.86638 5.88222 5.89044 5.90127 8.78996 8.87035 22.28057 22.32733 22.40140 22.45758 22.50915 22.52292 22.53933 22.58393 22.63460 22.64845 22.67217 22.76032 31.44936 31.48148 31.49456 31.52337 217.69432 217.78476 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 Cl Cl N N N N C C C C C C C C C C C C H H H H H H H H 0.048310 0.031955 -0.101916 0.061609 -0.019910 0.066948 -0.587282 0.158495 0.500605 0.173292 -0.166755 -0.399588 -0.362850 -0.322962 -0.222596 -0.228737 -0.230124 -0.363547 0.261832 0.244915 0.237002 0.265677 0.231510 0.232008 0.234357 0.257751 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 Cl Cl N N N N C C C C C C C C C C C C 0.048310 0.031955 -0.101916 0.061609 -0.019910 0.066948 -0.080535 0.158495 0.500605 0.173292 -0.166755 -0.162586 -0.097173 -0.322962 0.008914 0.003271 0.004233 -0.105796 0.00000 2.02315842e+00 -2.44583329e-01 6.59660755e-01 2.17977268e+02 2.19248305e+01 1.84837789e+02 4.83434964e-01 -6.59911530e+00 1.05621148e+02 -3.1289 -0.0022 -0.0010 0.0004 4.0022 6.5837 20.6556 33.7275 49.2464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2281 33.7001 49.2402 83.5736 118.6812 144.9354 169.8982 177.9949 218.8170 279.1566 315.5569 341.1736 355.0978 370.0707 403.3017 404.6915 462.9271 549.6649 553.7767 585.0262 595.7032 617.4279 624.0882 660.1323 683.4596 703.1921 720.0612 781.7511 789.6748 811.4568 819.4274 861.0326 897.1977 917.6123 936.1817 972.9607 985.8554 990.5858 1004.1528 1027.9536 1083.1631 1096.3027 1134.2832 1166.4584 1176.0324 1192.3811 1211.1014 1223.8316 1277.4339 1290.6077 1320.0783 1340.2354 1358.4092 1377.2802 1386.5073 1399.6597 1418.2239 1445.2988 1462.9226 1486.3522 1508.8288 1562.4183 1596.5269 1615.0755 3032.1814 3093.9228 3125.5039 3127.7515 3139.5692 3151.4616 3167.5510 3187.5017 5.0576 9.0839 5.0798 7.9603 11.5680 19.6505 6.2117 6.5662 7.4738 9.0492 6.0927 3.3246 3.4739 14.3761 9.5863 3.2523 3.9033 5.6958 6.5607 7.7149 6.1098 6.3171 7.1479 10.5288 7.5585 2.9539 1.8670 3.1688 8.7972 12.7178 3.5231 1.2450 3.9269 1.4329 1.4910 2.4480 1.3870 6.0789 1.3261 2.2656 2.4028 3.2924 6.1611 2.9838 1.0647 1.1364 2.8035 2.8635 6.6163 5.0966 1.8441 1.4640 1.7875 3.2674 6.1055 1.9187 4.9912 2.1616 1.2018 2.2103 8.2656 11.4805 6.0675 5.9888 1.0596 1.1048 1.0859 1.0887 1.0920 1.0962 1.1016 1.0930 0.0012 0.0061 0.0073 0.0328 0.0960 0.2432 0.1056 0.1226 0.2108 0.4155 0.3575 0.2280 0.2581 1.1600 0.9187 0.3138 0.4928 1.0139 1.1854 1.5557 1.2774 1.4189 1.6403 2.7033 2.0802 0.8606 0.5703 1.1410 3.2322 4.9339 1.3938 0.5438 1.8624 0.7109 0.7699 1.3654 0.7942 3.5144 0.7878 1.4105 1.6610 2.3314 4.6704 2.3920 0.8676 0.9519 2.4227 2.5269 6.3613 5.0017 1.8934 1.5494 1.9434 3.6517 6.9154 2.2147 5.9149 2.6603 1.5153 2.8770 11.0867 16.5123 9.1120 9.2040 5.7401 6.2312 6.2499 6.2750 6.3417 6.4148 6.5120 6.5427 0.0092 0.0825 0.0812 0.4833 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