Gaussian 09 GINC-KIMIK2081 CBGUSER 000251372 EM64L-G09RevD.01 9-Feb-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 463.9788399999999 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,16,18,19,13,17,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.2,12.3,13.3,14.3,17.1,18.1/rA:32IINN1N1CCC3C3C3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s8;s8;s1s6;s2s7;;s9s13;s10s13;s13;s16;s4s17;s5s17;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9548.inp" -scrdir="/scratch/" chk=000251372.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 000251372 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 32 127 127 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 11 12 6 7 8 18 19 11 20 21 12 22 23 9 10 14 24 15 25 26 27 28 29 14 15 16 30 31 17 32 18 19 2.1517 2.1513 1.4854 1.4856 1.3962 1.156 1.1565 1.5236 1.1159 1.1181 1.5233 1.1158 1.1183 1.4224 1.4202 1.3851 1.0882 1.3869 1.0888 1.1009 1.1027 1.1007 1.1035 1.4128 1.4094 1.4535 1.0926 1.0931 1.3567 1.1028 1.4344 1.4306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 7 3 3 3 11 11 20 3 3 3 12 12 22 3 3 9 8 8 14 8 8 15 1 1 1 6 6 26 2 2 2 7 7 28 14 14 15 9 9 13 10 10 13 13 13 17 16 16 18 3 3 3 6 6 6 6 6 6 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 11 20 21 20 21 21 12 22 23 22 23 23 9 10 10 14 24 24 15 25 25 6 26 27 26 27 27 7 28 29 28 29 29 15 16 16 13 30 30 13 31 31 17 32 32 18 19 19 116.401 121.7729 121.8024 109.8145 109.3287 109.8386 110.9129 110.9761 105.8926 110.1489 109.1277 109.6522 110.9867 110.8765 105.9519 120.6896 120.7444 118.5639 120.1802 120.5627 119.2566 120.3589 120.6416 118.9995 110.2742 107.1188 107.1214 112.4964 112.305 107.2324 110.1849 107.111 107.1201 112.6188 112.3131 107.1959 118.2478 118.7112 123.0315 121.3776 119.1276 119.4905 121.2506 118.8491 119.8903 127.214 114.6911 118.0883 120.3528 125.0524 114.5827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 4 5 4 5 18 19 18 19 17 17 17 17 32 1 32 1 -1 -1 -2 -2 179.6383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.403 180.0661 180.5518 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 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 10 10 3 3 9 9 8 8 24 24 8 8 25 25 15 15 16 16 14 14 16 16 14 14 15 15 13 13 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 20 21 11 20 21 12 22 23 12 22 23 9 10 9 10 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 14 24 14 24 15 25 15 25 13 30 13 30 13 31 13 31 9 30 9 30 10 31 10 31 17 32 17 32 18 19 18 19 94.4992 -27.402 -143.1903 -87.2392 150.8596 35.0713 93.0423 -29.0339 -144.6753 -85.2187 152.7051 37.0637 1.937 -178.5951 -179.8952 -0.4273 177.9628 -62.524 58.5721 -61.0859 58.4273 179.5234 56.3303 175.8435 -63.0604 -179.8867 -60.3641 60.7796 -58.9171 60.6055 -178.2509 58.5565 178.0792 -60.7772 -179.9484 -0.2083 0.5723 -179.6876 179.43 -0.5813 -1.091 178.8977 0.7574 179.9994 -178.9861 0.2559 0.2894 179.1345 -179.6996 -0.8545 -1.5486 179.2121 179.5386 0.2993 1.0194 -177.8138 179.882 1.0488 -147.9732 31.063 33.1693 -147.7945 -178.9831 2.3557 2.0095 -176.6517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47994 LenC2= 8564 LenP2D= 27759. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T EigKep= 5.27D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00458 0.00551 0.00608 0.00681 0.00846 0.01613 0.01730 0.01781 0.01846 0.01978 0.01993 0.02014 0.02067 0.02082 0.02138 0.02144 0.02561 0.02717 0.03583 0.04256 0.04587 0.05032 0.05440 0.05468 0.05498 0.05681 0.05688 0.06306 0.07637 0.07690 0.08986 0.09095 0.12373 0.12660 0.12757 0.13039 0.15668 0.15940 0.15999 0.16000 0.16003 0.16009 0.16035 0.16072 0.16213 0.21514 0.21879 0.21974 0.22223 0.22538 0.22994 0.23384 0.24057 0.24842 0.24993 0.25052 0.25617 0.27116 0.29343 0.30029 0.31500 0.31746 0.31990 0.32086 0.32254 0.33300 0.33367 0.33394 0.33592 0.33622 0.33907 0.33999 0.34519 0.34830 0.35017 0.35339 0.39565 0.40195 0.40540 0.40830 0.41372 0.43219 0.43617 0.46003 0.48392 0.49093 0.54149 1.10266 1.30242 RFO step: Lambda=-2.09695766D-07. 1 2 3 0.00093596 0.00000118 0.00000000 0.00000116 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 4.18565 4.18380 2.79448 2.79543 2.64769 2.26282 2.26374 2.91461 2.08636 2.08542 2.91463 2.08634 2.08512 2.70900 2.71174 2.64189 2.06604 2.64182 2.06646 2.07954 2.07810 2.07970 2.07834 2.70384 2.70521 2.73903 2.07301 2.06485 2.63424 2.07722 2.72011 2.71442 2.03628 2.12114 2.12576 1.93236 1.89733 1.92974 1.91139 1.93161 1.85963 1.93370 1.89557 1.93187 1.91086 1.93137 1.85855 2.11790 2.11767 2.04762 2.10603 2.10942 2.06770 2.12027 2.10433 2.05855 1.92594 1.83752 1.83914 1.96206 1.96754 1.92321 1.92599 1.83725 1.83991 1.96091 1.96828 1.92312 2.03739 2.04917 2.19662 2.13513 2.07176 2.07628 2.11991 2.06277 2.10048 2.28896 2.00129 1.99293 2.08523 2.17769 2.02027 3.13492 3.15653 3.14152 3.13979 1.64475 -0.45559 -2.49121 -1.50144 2.68140 0.64578 1.64342 -0.45596 -2.49043 -1.49356 2.69024 0.65577 0.06401 -3.07643 -3.08242 0.06033 3.11878 -1.11889 1.06777 -1.07247 0.97304 -3.12348 0.97264 3.01815 -1.07838 -3.13125 -1.08677 1.09944 -1.04100 1.00348 -3.09349 1.00231 3.04680 -1.05018 -3.13387 0.01639 0.00661 -3.12632 3.13794 0.00495 -0.00254 -3.13553 -0.00496 -3.14089 3.12816 -0.00776 -0.00335 -3.13874 3.12985 -0.00553 -0.00093 3.13498 3.14085 -0.00643 0.00506 3.14032 -3.13673 -0.00148 -3.13335 0.00670 0.00844 -3.13469 3.14098 0.00075 0.00092 -3.13931 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 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0.00106 0.00093 0.00100 0.00073 0.00059 0.00067 0.00047 0.00050 0.00082 0.00085 0.00009 0.00012 0.00012 0.00022 0.00024 0.00025 0.00020 0.00023 0.00023 0.00000 0.00002 0.00002 0.00007 0.00010 0.00009 0.00005 0.00008 0.00008 0.00015 0.00029 0.00012 0.00027 -0.00014 -0.00002 -0.00011 0.00001 -0.00005 -0.00004 -0.00019 -0.00017 0.00003 0.00003 -0.00010 -0.00009 -0.00004 -0.00005 -0.00009 -0.00010 0.00005 0.00005 0.00011 0.00010 -0.00015 0.00009 -0.00021 0.00004 0.00052 -0.00002 0.00027 -0.00027 0.00008 0.00007 -0.00007 -0.00005 0.00004 0.00007 0.00005 0.00013 0.00002 0.00002 0.00009 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 -0.00006 -0.00003 -0.00002 0.00004 0.00000 -0.00005 -0.00004 0.00006 -0.00008 0.00001 -0.00001 0.00004 0.00005 -0.00017 0.00001 0.00008 0.00002 0.00004 -0.00004 -0.00003 -0.00001 0.00003 -0.00004 0.00009 -0.00005 0.00002 -0.00001 -0.00001 0.00006 0.00004 -0.00010 0.00010 0.00006 0.00003 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0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00006 0.00001 0.00005 -0.00003 0.00005 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00006 -0.00005 0.00009 -0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00003 0.00007 0.00005 -0.00007 -0.00003 -0.00004 0.00007 0.00004 0.00004 -0.00004 -0.00007 -0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00007 -0.00006 -0.00001 -0.00004 0.00006 -0.00002 0.00372 -0.00045 0.00025 0.00030 0.00098 0.00092 0.00092 0.00066 0.00060 0.00060 0.00068 0.00055 0.00058 0.00101 0.00087 0.00090 0.00046 0.00048 0.00012 0.00015 -0.00011 -0.00005 -0.00018 -0.00005 0.00001 -0.00012 -0.00007 -0.00001 -0.00013 -0.00009 -0.00002 -0.00014 0.00003 0.00010 -0.00003 0.00002 0.00009 -0.00004 -0.00005 -0.00001 -0.00007 -0.00004 0.00002 0.00016 0.00004 0.00018 0.00004 0.00005 0.00000 0.00001 0.00002 0.00004 -0.00011 -0.00009 0.00003 0.00002 0.00006 0.00005 -0.00006 -0.00008 -0.00010 -0.00012 -0.00007 -0.00025 -0.00002 -0.00021 -0.00049 0.00018 -0.00030 0.00037 4.18562 4.18376 2.79446 2.79542 2.64774 2.26276 2.26367 2.91464 2.08640 2.08542 2.91462 2.08638 2.08511 2.70900 2.71174 2.64189 2.06602 2.64182 2.06644 2.07953 2.07810 2.07969 2.07834 2.70384 2.70518 2.73901 2.07299 2.06485 2.63422 2.07722 2.72010 2.71439 2.03621 2.12116 2.12581 1.93233 1.89738 1.92974 1.91142 1.93158 1.85962 1.93367 1.89563 1.93183 1.91096 1.93133 1.85851 2.11789 2.11771 2.04758 2.10604 2.10941 2.06770 2.12030 2.10434 2.05851 1.92596 1.83758 1.83919 1.96199 1.96751 1.92317 1.92606 1.83729 1.83995 1.96087 1.96822 1.92309 2.03737 2.04915 2.19667 2.13514 2.07175 2.07628 2.11991 2.06276 2.10049 2.28903 2.00123 1.99292 2.08520 2.17774 2.02025 3.13864 3.15609 3.14177 3.14009 1.64572 -0.45467 -2.49030 -1.50079 2.68200 0.64638 1.64411 -0.45541 -2.48985 -1.49255 2.69111 0.65667 0.06446 -3.07594 -3.08230 0.06048 3.11867 -1.11895 1.06759 -1.07252 0.97305 -3.12360 0.97257 3.01814 -1.07851 -3.13134 -1.08678 1.09930 -1.04097 1.00358 -3.09352 1.00233 3.04689 -1.05022 -3.13392 0.01638 0.00653 -3.12635 3.13795 0.00511 -0.00250 -3.13534 -0.00493 -3.14084 3.12817 -0.00775 -0.00333 -3.13869 3.12974 -0.00563 -0.00090 3.13499 3.14091 -0.00638 0.00501 3.14024 -3.13683 -0.00160 -3.13342 0.00644 0.00842 -3.13490 3.14049 0.00094 0.00062 -3.13893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000023 0.006011 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.052367e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 11 12 6 7 8 18 19 11 20 21 12 22 23 9 10 14 24 15 25 26 27 28 29 14 15 16 30 31 17 32 18 19 2.215 2.214 1.4788 1.4793 1.4011 1.1974 1.1979 1.5423 1.1041 1.1036 1.5424 1.104 1.1034 1.4335 1.435 1.398 1.0933 1.398 1.0935 1.1004 1.0997 1.1005 1.0998 1.4308 1.4315 1.4494 1.097 1.0927 1.394 1.0992 1.4394 1.4364 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 7 3 3 3 11 11 20 3 3 3 12 12 22 3 3 9 8 8 14 8 8 15 1 1 1 6 6 26 2 2 2 7 7 28 14 14 15 9 9 13 10 10 13 13 13 17 16 16 18 3 3 3 6 6 6 6 6 6 7 7 7 7 7 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 14 14 14 15 15 15 16 16 16 17 17 17 7 8 8 11 20 21 20 21 21 12 22 23 22 23 23 9 10 10 14 24 24 15 25 25 6 26 27 26 27 27 7 28 29 28 29 29 15 16 16 13 30 30 13 31 31 17 32 32 18 19 19 116.67 121.5325 121.797 110.7163 108.709 110.5661 109.5147 110.6732 106.5492 110.7928 108.6082 110.6883 109.4843 110.6591 106.4869 121.3466 121.3335 117.3198 120.6667 120.861 118.4705 121.4826 120.5692 117.9464 110.348 105.2819 105.3749 112.4179 112.7318 110.1918 110.3509 105.2666 105.4191 112.3517 112.7743 110.1869 116.7337 117.409 125.8573 122.3337 118.7032 118.9623 121.4621 118.1881 120.3489 131.1479 114.6655 114.1865 119.4751 124.7722 115.7527 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 4 5 4 18 19 18 17 17 17 32 1 32 -1 -1 -2 179.6175 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 180.856 179.9956 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 10 10 3 3 9 9 8 8 24 24 8 8 25 25 15 15 16 16 14 14 16 16 14 14 15 15 13 13 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 20 21 11 20 21 12 22 23 12 22 23 9 10 9 10 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 14 24 14 24 15 25 15 25 13 30 13 30 13 31 13 31 9 30 9 30 10 31 10 31 17 32 17 32 18 19 18 94.2371 -26.1037 -142.736 -86.0263 153.633 37.0006 94.1613 -26.1247 -142.6914 -85.5746 154.1394 37.5727 3.6674 -176.2663 -176.6095 3.4568 178.6929 -64.1079 61.1785 -61.448 55.7512 -178.9624 55.7281 172.9272 -61.7864 -179.4077 -62.2673 62.9932 -59.645 57.4954 -177.2441 57.4282 174.5685 -60.1709 -179.5577 0.939 0.3785 -179.1248 179.7904 0.2838 -0.1458 -179.6524 -0.2845 -179.9595 179.2305 -0.4446 -0.1917 -179.8363 179.3274 -0.3171 -0.0533 179.621 179.9573 -0.3684 0.29 179.927 -179.7216 -0.0847 -179.5279 0.3839 0.4838 -179.6044 179.9648 0.043 0.0528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463.9788399999999 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,16,18,19,13,17,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.2,12.3,13.3,14.3,17.1,18.1/rA:32IINN1N1CCC3C3C3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s8;s8;s1s6;s2s7;;s9s13;s10s13;s13;s16;s4s17;s5s17;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.753355 0.000000 4.399194 4.400935 0.000000 12.031622 11.658512 9.118564 0.000000 10.774040 7.974227 6.803519 4.355380 0.000000 3.037035 5.221448 1.485390 10.038322 8.043618 0.000000 5.247789 3.034799 1.485628 9.918503 7.095933 2.525061 0.000000 5.203034 5.212292 1.396191 7.726537 5.654650 2.517889 2.518458 0.000000 5.018870 6.562642 2.449464 7.192211 5.883355 2.904890 3.823447 1.422425 0.000000 6.557353 5.049569 2.448156 7.026001 4.536541 3.821159 2.905421 1.420159 2.443745 0.000000 2.151747 6.165580 2.462156 10.498931 8.931461 1.523642 3.348639 3.284979 3.452321 4.539622 0.000000 6.180477 2.151310 2.467087 10.184443 6.897382 3.339228 1.523279 3.272816 4.526902 3.442184 4.525330 0.000000 7.403456 7.412737 4.232085 4.904704 3.850031 5.171042 5.171090 2.835914 2.439709 2.436792 5.696807 5.661207 0.000000 6.226704 7.519775 3.710354 5.855496 5.115992 4.289848 4.952092 2.433646 1.385079 2.798240 4.742320 5.555808 1.412793 0.000000 7.515388 6.255270 3.712202 5.650002 3.495521 4.953118 4.292230 2.435426 2.801826 1.386902 5.581765 4.721400 1.409382 2.422215 0.000000 8.651411 8.706691 5.684819 3.476373 3.547580 6.578682 6.599967 4.288733 3.749661 3.783369 7.041641 7.028790 1.453525 2.466116 2.516435 0.000000 9.888346 9.100311 6.615329 2.590338 2.587071 7.630369 7.356587 5.240696 4.903826 4.474275 8.214291 7.595283 2.517689 3.700217 3.111583 1.356719 0.000000 11.053684 10.514413 7.995611 1.155989 3.437091 8.952532 8.773679 6.608373 6.143131 5.883611 9.461805 9.028846 3.808194 4.843256 4.510405 2.421740 1.434363 0.000000 10.303297 8.393068 6.590753 3.443650 1.156519 7.751182 7.092464 5.315208 5.309848 4.315594 8.516806 7.097407 3.057832 4.348692 3.064837 2.473199 1.430594 2.410659 0.000000 3.200301 4.767117 2.132770 10.966003 8.676809 1.115850 2.591974 3.377630 3.922161 4.543267 2.186400 3.084758 6.109564 5.295898 5.768249 7.530754 8.508250 9.861919 8.500808 0.000000 3.154948 5.959528 2.140957 9.677647 7.917226 1.118069 3.390503 2.689164 2.590541 4.071585 2.188886 3.928559 4.959230 3.901147 5.000543 6.284269 7.356440 8.624312 7.559399 1.782826 0.000000 4.812826 3.177070 2.130371 10.922009 8.198293 2.595695 1.115810 3.381613 4.549444 3.925279 3.097380 2.186984 6.120419 5.774659 5.304765 7.559196 8.382937 9.786315 8.175179 2.389062 3.638762 0.000000 5.992993 3.172556 2.138957 9.548193 6.700423 3.395174 1.118292 2.696249 4.081566 2.597397 3.947385 2.187472 4.976057 5.011675 3.914874 6.338640 7.019293 8.415458 6.716676 3.638177 4.248421 1.783670 0.000000 4.167105 7.002305 2.701254 7.966583 6.891108 2.551090 4.183942 2.186698 1.088211 3.437906 2.962359 4.915498 3.417895 2.139136 3.889931 4.604938 5.809984 6.969725 6.296950 3.575667 1.972957 4.711842 4.641449 0.000000 7.005774 4.217796 2.701719 7.697136 4.746548 4.183938 2.552929 2.186012 3.439303 1.088841 4.923269 2.969314 3.413874 3.886888 2.138525 4.652987 5.155937 6.558419 4.756907 4.710354 4.637113 3.575784 1.970265 4.353630 0.000000 2.690067 5.825532 2.769539 11.061792 9.312605 2.194762 3.185699 3.746493 4.208587 4.795494 1.100871 4.502273 6.248515 5.467307 5.932822 7.613612 8.738724 10.010648 8.963309 2.549750 3.121212 2.650250 3.643401 3.909448 4.966568 0.000000 2.691307 6.801143 2.736471 9.745530 8.561815 2.193828 3.820371 3.091928 2.975259 4.293733 1.102734 5.087275 5.083819 4.097934 5.133612 6.340566 7.577507 8.751871 8.029289 3.119601 2.579258 3.779105 4.194689 2.520917 4.836732 1.774038 0.000000 5.831172 2.689425 2.760346 10.730360 7.540719 3.160220 2.195800 3.706810 4.748898 4.173046 4.489899 1.100678 6.172215 5.867415 5.414316 7.544234 8.161511 9.582568 7.713749 2.630969 3.598678 2.565805 3.121798 4.928771 3.900391 4.595067 5.195373 0.000000 6.826991 2.691348 2.760285 9.331035 5.885067 3.834433 2.194157 3.090173 4.297011 2.960170 5.104259 1.103453 5.039358 5.114565 4.064626 6.321401 6.756134 8.180364 6.152058 3.791535 4.204029 3.120526 2.563475 4.853617 2.517390 5.223114 5.496628 1.774045 0.000000 6.430602 8.540053 4.588051 5.715016 5.712506 4.912674 5.920369 3.420147 2.141370 3.890830 5.239961 6.523430 2.170146 1.092598 3.414602 2.668642 3.934753 4.833358 4.826196 5.932054 4.352218 6.677843 6.044241 2.448749 4.979451 6.067148 4.514445 6.733252 6.100765 0.000000 8.534713 6.466816 4.586180 5.343978 2.802794 5.918630 4.909585 3.419470 3.894753 2.140436 6.543113 5.220304 2.171828 3.418094 1.093136 2.759848 2.899999 4.231641 2.532472 6.669223 6.033538 5.933400 4.355911 4.982877 2.442265 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2.146405 3.917004 4.607534 5.951372 7.012382 6.609119 3.625764 2.068573 4.713656 4.651880 0.000000 7.130686 4.263026 2.731683 7.902390 4.843906 4.205078 2.588046 2.202523 3.453193 1.093521 5.001348 2.940378 3.441826 3.899263 2.140802 4.702570 5.266330 6.705346 4.856997 4.711853 4.643284 3.628004 2.075579 4.381815 0.000000 2.720635 5.912373 2.809792 11.120040 9.398803 2.210058 3.223830 3.779437 4.218265 4.877687 1.100447 4.562462 6.324120 5.495729 6.016758 7.671866 8.808494 10.052381 9.031119 2.521697 3.116998 2.690535 3.662995 3.890399 5.088533 0.000000 2.721562 6.920010 2.791286 9.745203 8.652619 2.213354 3.872490 3.133784 2.967791 4.382937 1.099681 5.163418 5.151505 4.110221 5.222511 6.380189 7.622769 8.749125 8.086056 3.111203 2.580600 3.827815 4.244546 2.449666 4.964578 1.804349 0.000000 5.928770 2.719553 2.796185 11.035116 8.398340 3.211612 2.209306 3.756509 4.847783 4.197399 4.555704 1.100528 6.282400 5.971594 5.466178 7.659440 8.513080 9.883279 8.338789 2.686083 3.644568 2.530923 3.117290 5.068059 3.877579 4.654363 5.280089 0.000000 6.949604 2.721406 2.807726 9.663173 6.695335 3.893009 2.213980 3.148489 4.400209 2.969663 5.178569 1.099808 5.142839 5.219151 4.101348 6.438756 7.098436 8.493356 6.746059 3.848482 4.269735 3.111043 2.570981 4.992997 2.443586 5.300069 5.598738 1.804466 0.000000 6.491587 8.666667 4.620821 5.677290 6.064266 4.940630 5.944521 3.445829 2.151973 3.903101 5.237130 6.597545 2.184194 1.096991 3.435276 2.649497 4.037316 4.827545 5.067827 5.970202 4.422333 6.685061 6.070461 2.446079 4.996253 6.073910 4.493284 6.852068 6.221750 0.000000 8.651982 6.515127 4.613842 5.594447 2.585414 5.938831 4.929301 3.446262 3.916535 2.142763 6.601678 5.213123 2.196335 3.440129 1.092671 2.842122 2.979069 4.403083 2.431537 6.675303 6.059674 5.962430 4.419076 5.009511 2.426614 6.884879 6.213679 6.028485 4.459725 4.357421 0.000000 8.715709 9.674570 6.227482 3.392436 4.610988 6.899444 7.304107 4.856166 3.978976 4.621169 7.261849 7.812510 2.153812 2.581119 3.493747 1.099217 2.099294 2.564847 3.443590 7.898757 6.494761 8.197719 7.167963 4.612010 5.584514 7.959563 6.492964 8.255206 7.192358 2.289622 3.910999 0.000000 0.1182137 0.0829883 0.0492451 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 211 211 211 211 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9591 NPrTT= 47994 LenC2= 8515 LenP2D= 27532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T EigKep= 4.57D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -727.151387298350 -727.222615856578 -0.071228558228 -727.271416052216 -0.048800195638 -726.842537328558 0.428878723659 -727.333508108071 -0.490970779513 -727.370080575886 -0.036572467815 -727.371527682096 -0.001447106210 -727.371622586146 -0.000094904050 -727.371635533397 -0.000012947252 -727.371638664782 -0.000003131385 -727.371638930236 -0.000000265454 -727.371639004707 -0.000000074471 -727.371639008690 -0.000000003983 -727.371639008941 -0.000000000251 -727.371639008987 -0.000000000046 -727.371639009003 -0.000000000016 -727.371639009 16 7.084170955628e+02 -4.056103060814e+03 1.431452028215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339678. IVT= 163802 IEndB= 163802 NGot= 402653184 MDV= 117565127 LenX= 117565127 LenY= 117517162 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.80848795e+00 -1.11020620e+00 2.35060593e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 53 53 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009163565 -0.012062203 -0.004029225 0.006739969 0.013733446 0.002462436 0.012363042 0.001795682 -0.001815350 -0.086955163 -0.024451324 0.008458142 0.011329764 0.085938046 -0.023511203 -0.006935644 0.007702891 -0.012032167 -0.002509969 -0.009089999 0.013879666 0.010197847 0.000328697 -0.001231508 0.005818454 -0.002023134 -0.002064136 0.003065466 0.004042501 0.001011053 -0.006512723 0.003975320 0.012852634 -0.008484945 -0.005083130 -0.011601157 -0.011329921 -0.003633940 0.000932547 -0.003855097 -0.008243919 0.001258569 -0.004504698 0.010775111 0.002240184 0.021474832 -0.020474217 0.003039959 -0.023366559 0.012383010 0.000226102 0.080016721 0.021469455 -0.007333288 -0.008053324 -0.078110428 0.021382389 -0.005020769 -0.002508907 0.004346080 0.005370843 0.003802244 0.005676498 -0.006173623 0.001075289 -0.003390458 0.005607576 -0.002474411 -0.006625189 0.000670860 -0.003026868 -0.000332806 -0.000187563 0.002531161 0.000665235 0.002322335 0.000893474 -0.001599469 0.000043264 -0.000772855 -0.002930333 0.002946952 -0.000491726 0.001118043 0.000769399 0.000758649 0.002845748 -0.001352784 -0.002207258 -0.000514853 0.000229907 0.000467089 0.000238853 -0.002888015 0.002982253 -0.003622995 0.086955163 0.018806635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.388426602790 -727.388449587817 -0.000022985027 -727.388449549369 0.000000038447 -727.388449690018 -0.000000140648 -727.388449820828 -0.000000130811 -727.388449829894 -0.000000009065 -727.388449830658 -0.000000000764 -727.388449830728 -0.000000000070 -727.388449830724 0.000000000004 -727.388449830772 -0.000000000048 -727.388449831 10 7.076989366687e+02 -4.021664069296e+03 1.414555394559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339678. IVT= 163802 IEndB= 163802 NGot= 402653184 MDV= 117565127 LenX= 117565127 LenY= 117517162 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.076929 -14.031382 -14.024739 -9.995061 -9.986650 -9.984594 -9.983749 -9.975852 -9.974273 -9.967459 -9.964224 -9.960617 -9.948426 -9.944929 -9.940404 -9.939852 -9.939233 -0.920304 -0.856132 -0.843395 -0.815399 -0.776437 -0.762102 -0.741659 -0.714495 -0.707343 -0.664572 -0.656844 -0.618604 -0.600645 -0.591020 -0.583490 -0.556942 -0.543507 -0.521260 -0.493383 -0.474559 -0.459781 -0.451231 -0.442413 -0.433595 -0.419182 -0.409904 -0.399502 -0.397667 -0.383963 -0.373027 -0.369720 -0.368934 -0.358833 -0.346902 -0.346284 -0.331331 -0.322566 -0.314194 -0.313379 -0.312880 -0.307197 -0.300529 -0.263907 -0.259750 -0.251844 -0.249806 -0.249038 -0.247647 -0.208652 -0.126560 -0.100180 -0.089022 -0.071704 -0.049499 -0.033332 -0.011968 -0.003328 0.006044 0.010730 0.013835 0.023197 0.024838 0.044075 0.059822 0.060876 0.064427 0.073765 0.076785 0.079563 0.083199 0.092487 0.094291 0.095531 0.101574 0.110668 0.124013 0.124503 0.143325 0.147655 0.150380 0.157612 0.162502 0.166300 0.173980 0.192168 0.205377 0.211158 0.216725 0.219233 0.230099 0.235029 0.239063 0.248730 0.255592 0.258170 0.272113 0.275655 0.279286 0.287547 0.293727 0.299997 0.307037 0.311622 0.331987 0.334095 0.345648 0.346977 0.352612 0.354119 0.360216 0.362578 0.373150 0.383696 0.391212 0.401299 0.403792 0.409368 0.419425 0.424286 0.427925 0.436994 0.443430 0.446256 0.468440 0.475777 0.488809 0.504318 0.517177 0.536068 0.554078 0.569763 0.582865 0.592732 0.597777 0.613582 0.615817 0.628288 0.642044 0.655037 0.675262 0.681571 0.697503 0.718491 0.736656 0.750284 0.758577 0.763518 0.781787 0.791980 0.811309 0.830990 0.848761 0.895004 0.901422 0.921375 0.927321 0.943408 0.965520 0.985082 0.988607 0.999285 1.011617 1.023896 1.044162 1.066248 1.068651 1.073671 1.085803 1.102769 1.109036 1.134608 1.146932 1.174924 1.210488 1.271164 1.297317 1.337784 1.359222 1.394296 1.436195 1.461339 1.517270 12.234340 12.421716 22.244853 22.435518 22.450947 22.463255 22.536458 22.539419 22.548175 22.588240 22.589630 22.615507 22.643537 22.720014 22.727610 22.764170 31.465771 31.485892 31.507517 22.046725 22.047860 22.048202 15.956894 15.956016 15.958065 15.958103 15.958421 15.958429 15.947226 15.954131 15.947950 15.954362 15.954109 15.953601 15.953826 15.953772 1.803306 2.137180 2.242690 1.537807 1.662310 1.317674 1.487210 1.569878 1.432890 0.921118 1.304841 1.272556 1.087042 1.328133 1.397955 1.462017 1.446250 1.185208 1.290066 1.442408 1.118938 1.027466 1.297963 1.216771 1.310050 1.207545 1.257950 1.360524 1.017049 1.325310 1.109146 1.212425 1.112153 1.097297 0.994711 1.277139 1.878319 1.351621 1.754713 1.391067 1.663038 1.650642 1.137242 1.308356 0.588642 0.566929 0.670741 0.551833 1.557658 1.550642 1.172760 1.263899 1.376187 1.839856 1.664015 1.874250 1.970814 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.03674 0.95409 0.94252 0.85311 1.03281 0.67047 0.54560 0.81089 0.03080 0.02565 0.03059 1.03675 0.95415 0.98888 0.79817 1.04116 0.73755 0.46415 0.82288 0.03207 0.02279 0.03090 1.15915 0.83111 0.81158 0.73378 0.94695 0.95513 1.17445 0.03676 0.10687 0.39864 1.16047 0.82960 0.95621 0.76367 1.02190 0.83769 0.83618 0.16038 0.20656 0.23073 1.16045 0.82959 0.95327 0.77906 0.80814 1.04856 0.84248 0.21392 0.15753 0.22810 1.17433 0.81420 0.73513 0.64356 0.89543 0.84022 0.89989 0.16102 0.09140 0.12247 1.17433 0.81421 0.73515 0.64354 0.93161 0.79949 0.90427 0.18894 0.06431 0.12315 1.17443 0.81405 0.76852 0.33097 0.83196 0.94325 0.78540 -0.09170 -0.17989 0.17014 1.17429 0.81405 0.74404 0.55586 0.92837 0.90395 0.81044 0.08419 0.09703 0.26002 1.17430 0.81403 0.74624 0.54901 0.92140 0.91402 0.80321 0.06703 0.12850 0.25632 1.17447 0.81420 0.72551 0.81752 0.88471 0.80008 0.90236 0.28487 0.19857 0.16718 1.17447 0.81420 0.72514 0.81869 0.92022 0.76230 0.90542 0.31063 0.17008 0.16808 1.17430 0.81398 0.75256 0.40248 0.89969 0.91001 0.81581 -0.12325 -0.34017 0.18207 1.17441 0.81393 0.75364 0.58780 0.92961 0.92510 0.74502 0.13704 0.14407 0.23295 1.17439 0.81387 0.75326 0.59892 0.93380 0.93150 0.74098 0.08326 0.09949 0.21638 1.17446 0.81381 0.76046 0.60784 0.92142 0.93506 0.72138 0.01091 0.18955 0.22156 1.17418 0.81419 0.74147 0.37621 0.89228 0.86949 0.89909 -0.10270 -0.14012 0.20558 1.17458 0.81365 0.78267 0.34409 0.92635 0.81000 0.79498 0.15253 0.23746 0.21280 1.17458 0.81354 0.78411 0.35783 0.78671 0.93925 0.80341 0.25310 0.13636 0.20540 0.51302 0.22631 0.51231 0.22819 0.51304 0.22747 0.51221 0.22590 0.51668 0.24110 0.51642 0.23970 0.50877 0.19478 0.50937 0.17522 0.50882 0.19647 0.50915 0.17398 0.51491 0.24940 0.51219 0.22936 0.51282 0.23563 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 I I N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.066722 0.070563 -0.154417 -0.003402 -0.021100 -0.377652 -0.378986 0.452881 -0.372222 -0.374077 -0.769459 -0.769224 0.512507 -0.443576 -0.345849 -0.356439 0.270337 -0.249108 -0.254291 0.260673 0.259498 0.259485 0.261886 0.242216 0.243884 0.296450 0.315414 0.294714 0.316873 0.235690 0.258456 0.251554 0.00000 3.19297047e+00 -1.00611872e+00 -3.86944583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1157 -2.5573 -0.9835 8.5657 -187.8184 -154.5568 -142.9183 6.7053 4.4851 0.5571 -26.0540 7.2077 18.8462 6.7053 4.4851 0.5571 -152.0599 -77.3451 -40.4642 -150.4291 0.4907 -35.0922 -144.6412 -13.7106 -24.3359 21.0692 -15395.5741 -5155.9151 -386.7341 22.0090 340.5269 346.0057 159.9515 246.0786 106.5688 -3252.6915 -2207.2705 -944.4227 83.5948 127.3336 74.3130 0 -727.3884498 3.401E-9 3.232E-5 -19.3704804,5.3587657,14.0117147,4.985235,3.3345955,0.4141702 C01 [X(C14H13I2N3)] 3.1929705 -1.0061187 -0.3869446 @ -0.000010405 0.000003304 -0.000008824 -0.000000133 -0.000014752 -0.000002638 -0.000003567 -0.000006328 0.000016127 0.000090301 0.000111454 0.000030068 0.000020902 -0.000114836 -0.000022702 0.000015006 0.000030332 -0.000001527 0.000028220 -0.000020936 -0.000030787 -0.000026420 0.000000870 -0.000006374 -0.000008745 -0.000010615 0.000000540 -0.000002315 -0.000001180 0.000006420 -0.000002514 -0.000032596 -0.000014227 -0.000000269 0.000015739 0.000020205 -0.000005373 0.000012488 -0.000003786 0.000000282 -0.000000855 0.000002822 0.000002009 -0.000013751 -0.000000033 -0.000031949 0.000007114 0.000009243 0.000022903 0.000066589 0.000018796 -0.000067743 -0.000149612 -0.000032508 -0.000039187 0.000125419 0.000040449 0.000017098 -0.000002304 -0.000018426 0.000016964 0.000013350 0.000000537 0.000019990 -0.000005050 0.000013531 0.000021903 -0.000016394 -0.000007821 -0.000015355 0.000005530 0.000008865 -0.000007207 -0.000002560 -0.000013629 -0.000006806 -0.000001386 -0.000005604 -0.000014902 0.000001252 -0.000004455 -0.000004936 -0.000005608 -0.000003693 -0.000010780 -0.000009300 0.000003102 -0.000003077 0.000009546 0.000000171 0.000001876 0.000003233 0.000005041 0.000004231 0.000001843 0.000001119 463.9788399999999 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,16,18,19,13,17,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.2,12.3,13.3,14.3,17.1,18.1/rA:32IINN1N1CCC3C3C3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s8;s8;s1s6;s2s7;;s9s13;s10s13;s13;s16;s4s17;s5s17;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000251372 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13I2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 463.9788399999999 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,16,18,19,13,17,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.2,12.3,13.3,14.3,17.1,18.1/rA:32IINN1N1CCC3C3C3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s8;s8;s1s6;s2s7;;s9s13;s10s13;s13;s16;s4s17;s5s17;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19964.inp" -scrdir="/scratch/" chk=000251372-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 000251372 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 32 127 127 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000054 0.090650 0.028120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.531199e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.0213112589 218 498 218 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463.9788399999999 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,16,18,19,13,17,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.2,12.3,13.3,14.3,17.1,18.1/rA:32IINN1N1CCC3C3C3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s8;s8;s1s6;s2s7;;s9s13;s10s13;s13;s16;s4s17;s5s17;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.872182 0.000000 4.473278 4.473631 0.000000 12.081147 12.028036 9.268246 0.000000 11.161726 8.541539 7.198524 4.458765 0.000000 3.108157 5.295867 1.478773 10.138610 8.514583 0.000000 5.313312 3.107346 1.479276 10.107623 7.423063 2.517690 0.000000 5.275970 5.294037 1.401096 7.867398 6.010409 2.513360 2.517040 0.000000 5.085575 6.672457 2.471406 7.251810 6.276428 2.921522 3.836138 1.433542 0.000000 6.660366 5.124052 2.472515 7.200404 4.726472 3.834672 2.927895 1.434991 2.450000 0.000000 2.214952 6.252123 2.485804 10.527601 9.132360 1.542348 3.367123 3.297001 3.449277 4.588226 0.000000 6.271264 2.213973 2.487363 10.460381 7.560335 3.367615 1.542354 3.298128 4.586533 3.451020 4.576243 0.000000 7.519644 7.543744 4.295652 4.973401 4.008097 5.225630 5.226241 2.894571 2.478191 2.468346 5.750498 5.738395 0.000000 6.306767 7.637303 3.744849 5.881372 5.438450 4.318995 4.977043 2.460470 1.398027 2.806142 4.756222 5.620256 1.430810 0.000000 7.629867 6.342107 3.752392 5.822511 3.558562 4.984233 4.325563 2.471621 2.824187 1.397989 5.636124 4.751108 1.431535 2.437068 0.000000 8.736446 8.856700 5.741904 3.534669 3.621063 6.617256 6.659926 4.341089 3.766878 3.829497 7.072978 7.115570 1.449431 2.461184 2.565342 0.000000 10.052187 9.409563 6.790990 2.636838 2.634253 7.805848 7.522947 5.404846 5.047123 4.599094 8.294528 7.875595 2.589014 3.812399 3.207144 1.393979 0.000000 11.130935 10.837740 8.132316 1.197433 3.501350 9.060611 8.930950 6.734286 6.211321 6.015964 9.490076 9.283528 3.851740 4.876928 4.632340 2.447386 1.439420 0.000000 10.581776 8.840837 6.882767 3.511149 1.197919 8.084898 7.342745 5.581667 5.589949 4.471148 8.653409 7.583233 3.168152 4.576846 3.130666 2.508058 1.436408 2.435547 0.000000 3.243376 4.832759 2.110236 11.098467 9.251991 1.104056 2.567628 3.367504 3.944391 4.545513 2.176105 3.111431 6.165165 5.330249 5.791777 7.574373 8.719402 10.003924 8.908199 0.000000 3.203977 6.027822 2.133341 9.799098 8.573042 1.103555 3.375189 2.697894 2.643065 4.084599 2.190538 3.947791 5.036681 3.964361 5.041985 6.342948 7.600921 8.773289 8.030078 1.769424 0.000000 4.861254 3.223954 2.109372 11.082107 8.449266 2.566090 1.104043 3.370352 4.545690 3.951765 3.109890 2.175710 6.169345 5.787075 5.340067 7.610083 8.518233 9.914047 8.368838 2.323137 3.591289 0.000000 6.043231 3.219604 2.135187 9.762658 6.806864 3.375929 1.103398 2.708008 4.093334 2.658317 3.947482 2.190246 5.047566 5.042726 3.979359 6.424350 7.151398 8.575363 6.831325 3.592779 4.231332 1.768569 0.000000 4.215652 7.137558 2.735486 7.981440 7.343352 2.586798 4.209724 2.204147 1.093303 3.455027 2.937681 5.006374 3.451855 2.146404 3.917003 4.607535 5.951372 7.012382 6.609119 3.625764 2.068573 4.713656 4.651880 0.000000 7.130686 4.263026 2.731683 7.902391 4.843907 4.205078 2.588045 2.202523 3.453193 1.093522 5.001347 2.940378 3.441826 3.899263 2.140802 4.702571 5.266330 6.705347 4.856998 4.711853 4.643284 3.628004 2.075578 4.381815 0.000000 2.720635 5.912373 2.809792 11.120040 9.398803 2.210059 3.223830 3.779437 4.218265 4.877687 1.100447 4.562463 6.324120 5.495728 6.016758 7.671866 8.808493 10.052381 9.031119 2.521697 3.116998 2.690535 3.662996 3.890399 5.088533 0.000000 2.721562 6.920010 2.791286 9.745203 8.652619 2.213354 3.872490 3.133784 2.967791 4.382937 1.099681 5.163419 5.151505 4.110220 5.222511 6.380189 7.622768 8.749125 8.086055 3.111203 2.580600 3.827816 4.244547 2.449665 4.964578 1.804349 0.000000 5.928771 2.719553 2.796186 11.035117 8.398341 3.211612 2.209306 3.756509 4.847784 4.197399 4.555704 1.100528 6.282400 5.971594 5.466178 7.659441 8.513079 9.883279 8.338789 2.686083 3.644569 2.530923 3.117290 5.068060 3.877578 4.654363 5.280089 0.000000 6.949604 2.721407 2.807726 9.663173 6.695335 3.893009 2.213979 3.148489 4.400208 2.969663 5.178568 1.099808 5.142839 5.219150 4.101348 6.438756 7.098435 8.493356 6.746059 3.848481 4.269734 3.111043 2.570981 4.992997 2.443586 5.300069 5.598738 1.804465 0.000000 6.491587 8.666667 4.620820 5.677290 6.064266 4.940629 5.944520 3.445829 2.151973 3.903100 5.237130 6.597545 2.184194 1.096991 3.435276 2.649497 4.037316 4.827545 5.067826 5.970201 4.422333 6.685061 6.070461 2.446079 4.996253 6.073909 4.493284 6.852068 6.221750 0.000000 8.651982 6.515127 4.613842 5.594446 2.585415 5.938831 4.929301 3.446262 3.916534 2.142762 6.601678 5.213123 2.196335 3.440128 1.092672 2.842122 2.979068 4.403083 2.431537 6.675303 6.059674 5.962430 4.419076 5.009511 2.426615 6.884879 6.213679 6.028485 4.459726 4.357421 0.000000 8.715709 9.674570 6.227482 3.392437 4.610988 6.899443 7.304106 4.856166 3.978975 4.621168 7.261848 7.812510 2.153812 2.581120 3.493747 1.099217 2.099294 2.564848 3.443590 7.898756 6.494761 8.197719 7.167962 4.612009 5.584515 7.959562 6.492964 8.255206 7.192358 2.289621 3.910999 0.000000 C14H13I2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463.9788399999999 AuxInfo=1/0/N:14,15,9,10,11,12,6,7,16,18,19,13,17,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.2,12.3,13.3,14.3,17.1,18.1/rA:32IINN1N1CCC3C3C3CCC3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s8;s8;s1s6;s2s7;;s9s13;s10s13;s13;s16;s4s17;s5s17;s6;s6;s7;s7;s9;s10;s11;s11;s12;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1182137 0.0829882 0.0492451 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= 9591 NPrTT= 47994 LenC2= 8515 LenP2D= 27532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T EigKep= 4.57D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -727.187943496672 -727.249233441011 -0.061289944339 -727.271638346343 -0.022404905332 -726.940327491443 0.331310854900 -727.361573400950 -0.421245909507 -727.386436894662 -0.024863493712 -727.388277577156 -0.001840682494 -727.388408624211 -0.000131047055 -727.388432896259 -0.000024272047 -727.388437231169 -0.000004334911 -727.388437545480 -0.000000314310 -727.388437811121 -0.000000265641 -727.388437817874 -0.000000006753 -727.388437818519 -0.000000000645 -727.388437818591 -0.000000000073 -727.388437818597 -0.000000000006 -727.388437819 16 7.076989054516e+02 -4.021663895343e+03 1.414555240814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340034. IVT= 164158 IEndB= 164158 NGot= 939524096 MDV= 654435683 LenX= 654435683 LenY= 654387718 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523554 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185644. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.01D-09 XBig12= 2.05D+03 4.21D+01. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.01D-14 1.01D-09 XBig12= 6.30D+02 7.17D+00. 96 vectors produced by pass 2 Test12= 1.01D-14 1.01D-09 XBig12= 4.79D+00 3.19D-01. 96 vectors produced by pass 3 Test12= 1.01D-14 1.01D-09 XBig12= 5.02D-03 6.43D-03. 70 vectors produced by pass 4 Test12= 1.01D-14 1.01D-09 XBig12= 1.34D-06 1.47D-04. 15 vectors produced by pass 5 Test12= 1.01D-14 1.01D-09 XBig12= 1.28D-10 1.10D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.01D-09 XBig12= 1.39D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 459.837 15.184 265.562 -6.847 29.964 104.543 910.467 24.009 492.635 -23.566 90.454 175.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2470.600S Fri Feb 9 10:32:50 2018 -14.07693 -14.03139 -14.02474 -9.99506 -9.98665 -9.98460 -9.98375 -9.97584 -9.97427 -9.96746 -9.96423 -9.96062 -9.94844 -9.94493 -9.94040 -9.93985 -9.93923 -0.92031 -0.85614 -0.84340 -0.81540 -0.77644 -0.76210 -0.74166 -0.71450 -0.70734 -0.66457 -0.65685 -0.61860 -0.60065 -0.59102 -0.58349 -0.55694 -0.54351 -0.52126 -0.49339 -0.47456 -0.45978 -0.45123 -0.44241 -0.43359 -0.41918 -0.40990 -0.39950 -0.39767 -0.38397 -0.37303 -0.36972 -0.36893 -0.35883 -0.34690 -0.34628 -0.33133 -0.32257 -0.31420 -0.31338 -0.31288 -0.30720 -0.30053 -0.26391 -0.25975 -0.25183 -0.24981 -0.24903 -0.24763 -0.20866 -0.12656 -0.10018 -0.08902 -0.07171 -0.04950 -0.03333 -0.01197 -0.00333 0.00603 0.01071 0.01382 0.02314 0.02482 0.04407 0.05982 0.06086 0.06442 0.07373 0.07677 0.07955 0.08319 0.09247 0.09428 0.09552 0.10156 0.11066 0.12402 0.12450 0.14332 0.14765 0.15038 0.15761 0.16249 0.16630 0.17399 0.19215 0.20538 0.21115 0.21671 0.21921 0.23008 0.23502 0.23903 0.24873 0.25558 0.25816 0.27211 0.27565 0.27929 0.28754 0.29370 0.29999 0.30706 0.31162 0.33199 0.33409 0.34563 0.34695 0.35261 0.35414 0.36022 0.36258 0.37316 0.38371 0.39120 0.40131 0.40382 0.40932 0.41940 0.42428 0.42792 0.43700 0.44343 0.44626 0.46845 0.47579 0.48881 0.50431 0.51718 0.53606 0.55408 0.56975 0.58287 0.59273 0.59777 0.61360 0.61581 0.62831 0.64205 0.65504 0.67525 0.68152 0.69749 0.71847 0.73665 0.75025 0.75858 0.76354 0.78178 0.79196 0.81129 0.83100 0.84877 0.89500 0.90143 0.92137 0.92730 0.94340 0.96552 0.98505 0.98861 0.99928 1.01160 1.02387 1.04415 1.06624 1.06863 1.07366 1.08579 1.10278 1.10903 1.13461 1.14693 1.17492 1.21047 1.27115 1.29730 1.33776 1.35922 1.39429 1.43619 1.46133 1.51728 12.23434 12.42172 22.24485 22.43551 22.45095 22.46326 22.53645 22.53942 22.54818 22.58824 22.58963 22.61550 22.64353 22.72001 22.72761 22.76417 31.46576 31.48588 31.50751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 I I N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.066665 0.070573 -0.154376 -0.003373 -0.021093 -0.377813 -0.378995 0.452839 -0.372234 -0.373987 -0.769353 -0.769241 0.512480 -0.443629 -0.345759 -0.356484 0.270431 -0.249141 -0.254362 0.260690 0.259563 0.259489 0.261865 0.242241 0.243855 0.296432 0.315399 0.294722 0.316875 0.235717 0.258427 0.251577 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 I I N N N C C C C C C C C C C C C C C 0.066665 0.070573 -0.154376 -0.003373 -0.021093 0.142439 0.142360 0.452839 -0.129993 -0.130132 -0.157523 -0.157644 0.512480 -0.207913 -0.087332 -0.104907 0.270431 -0.249141 -0.254362 0.00000 3.31970683e+00 -5.01962853e-01 -2.88424135e-01 4.59836734e+02 1.51836430e+01 2.65562311e+02 -6.84684766e+00 2.99637604e+01 1.04542785e+02 -4.7990 -3.6586 -0.0003 -0.0003 -0.0003 3.7003 17.4083 20.6784 24.0039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2681 20.6761 23.9811 27.1315 64.0479 70.3883 85.5226 106.1246 108.7875 126.5834 142.1542 156.4125 173.8861 194.8283 200.2429 246.9534 278.9470 326.0189 345.4190 388.9524 414.8322 425.8160 459.9717 464.6655 484.6156 536.7422 537.1994 592.4000 597.7479 626.9107 645.1008 646.9726 730.1395 742.8321 751.7298 756.9594 778.0992 810.9068 831.6931 854.7353 923.9413 936.3509 943.0067 970.0309 974.4800 988.2517 1001.7374 1022.2631 1026.6352 1101.8778 1138.5785 1164.7617 1182.3114 1199.1513 1201.7467 1209.9711 1221.6252 1262.2749 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