Gaussian 09 GINC-KIMIK2063 CBGUSER 000185484 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.61899999999986 0 1 AuxInfo=1/0/N:13,14,18,11,19,16,12,6,15,5,17,10,7,8,9,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s3s4s7;s4;s5;s7;s11;s12s13;s10;s10;s1s15;s16;s17s18;s6;s6;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29592.inp" -scrdir="/scratch/" chk=000185484.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 000185484 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 17 8 9 8 9 10 6 7 11 8 20 21 9 12 15 16 13 22 14 23 14 24 25 17 26 18 27 19 19 28 29 1.7269 1.2103 1.2116 1.4331 1.444 1.4612 1.4917 1.4026 1.404 1.5106 1.1202 1.1193 1.4821 1.4074 1.4044 1.405 1.3956 1.089 1.3931 1.0955 1.4015 1.0915 1.0896 1.3948 1.0917 1.3972 1.0909 1.3966 1.3984 1.0907 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 6 6 7 5 5 5 8 8 20 5 5 9 2 2 4 3 3 4 4 4 15 5 5 13 7 7 14 11 11 14 12 12 13 10 10 17 10 10 18 1 1 15 16 16 19 17 17 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 10 10 7 11 11 8 20 21 20 21 21 9 12 12 4 6 6 4 7 7 15 16 16 13 22 22 14 23 23 14 24 24 13 25 25 17 26 26 18 27 27 15 19 19 19 28 28 18 29 29 123.7632 118.1795 118.0457 120.4177 119.8706 119.706 117.0694 109.6017 110.5341 107.5352 107.434 103.8055 122.2417 120.0001 117.7581 120.5851 121.5505 117.8453 119.4778 124.0236 116.4964 119.4767 119.5253 120.9979 119.9342 120.1636 119.9022 120.0662 119.0809 120.8529 120.4587 119.7789 119.7624 119.8346 120.1095 120.0559 117.8386 121.2448 120.8978 119.3926 120.3921 120.1955 118.6534 118.8312 122.5151 120.7561 119.5612 119.6827 118.4989 120.6893 120.8117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 9 9 10 10 8 8 10 10 8 8 9 9 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 20 20 21 21 5 5 12 12 5 5 9 9 4 4 16 16 4 4 15 15 5 5 22 22 7 7 23 23 11 11 24 24 10 10 26 26 10 10 27 27 1 1 15 15 16 16 28 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 6 2 6 3 7 3 7 15 16 15 16 8 20 21 8 20 21 9 12 9 12 13 22 13 22 2 4 2 4 2 4 3 4 3 4 14 23 14 23 17 26 17 26 18 27 18 27 14 24 14 24 13 25 13 25 12 25 12 25 1 19 1 19 19 28 19 28 18 29 18 29 17 29 17 29 174.2739 -7.2897 -4.4644 173.972 175.5107 -4.9978 -5.7495 173.742 49.9274 -130.1675 -128.8842 51.021 -13.0444 109.7187 -136.4604 167.8271 -69.4099 44.4111 0.6709 -179.1853 179.8009 -0.0553 179.3089 -0.7759 0.1741 -179.9107 -165.4852 16.0944 70.6945 -107.7259 -40.4997 141.0799 -171.9928 8.5413 7.8665 -171.5994 -0.0926 179.8351 -179.9552 -0.0275 179.9933 -1.5731 0.0897 178.5232 -179.7351 -1.3462 0.1686 178.5574 -0.1463 179.8437 179.9382 -0.0717 0.1214 -179.8931 -179.8051 0.1805 -0.002 -179.9875 -179.992 0.0224 179.9731 -0.2152 1.5338 -178.6545 -0.3125 179.63 -178.7046 1.2379 179.8884 -0.0647 0.0771 -179.876 0.1923 -179.8547 -179.7502 0.2028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 49256 LenC2= 8399 LenP2D= 27653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.88D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00588 0.01093 0.01165 0.01429 0.01522 0.01754 0.01913 0.02051 0.02061 0.02070 0.02075 0.02090 0.02100 0.02110 0.02115 0.02116 0.02119 0.02127 0.02138 0.02146 0.02168 0.03191 0.03881 0.04517 0.06533 0.10694 0.12115 0.15654 0.15864 0.16000 0.16001 0.16003 0.16006 0.16012 0.16041 0.19456 0.21109 0.22004 0.22090 0.22704 0.23601 0.23821 0.24486 0.24915 0.24973 0.25000 0.25062 0.27248 0.27879 0.30791 0.31112 0.31581 0.31853 0.32506 0.34163 0.34544 0.34659 0.34698 0.34735 0.34767 0.34873 0.34930 0.35035 0.36088 0.39045 0.40855 0.41403 0.41769 0.41822 0.42818 0.44652 0.45243 0.45746 0.45810 0.46178 0.46376 0.47593 0.50010 0.85386 0.99580 RFO step: Lambda=-2.14849425D-08. 1 2 3 0.00214114 0.00000207 0.00000000 0.00000693 0.00000681 0.00000681 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.44714 2.37644 2.38187 2.69408 2.72136 2.75981 2.85557 2.67770 2.67471 2.87903 2.09617 2.09017 2.81557 2.68398 2.66759 2.66629 2.66554 2.07217 2.65718 2.06838 2.67919 2.07015 2.06882 2.65631 2.06447 2.66673 2.06606 2.66045 2.67140 2.06855 2.06656 2.17854 2.05598 2.04854 2.10063 2.10440 2.07806 2.04987 1.92280 1.93930 1.84690 1.85816 1.83228 2.12578 2.10100 2.05639 2.11589 2.10977 2.05718 2.09657 2.14278 2.04371 2.07964 2.09063 2.11292 2.10426 2.08609 2.09283 2.09692 2.06174 2.12452 2.09751 2.09123 2.09444 2.08861 2.09774 2.09684 2.06244 2.10914 2.11153 2.08323 2.09442 2.10542 2.07092 2.07720 2.13506 2.10725 2.09205 2.08389 2.06546 2.10410 2.11363 3.09452 -0.07484 -0.02959 3.08423 3.12476 -0.03347 -0.03425 3.09071 1.11707 -2.02548 -2.00836 1.13227 -0.13164 1.98371 -2.27637 3.02510 -1.14273 0.88038 0.02451 -3.12347 -3.13200 0.00320 3.12549 -0.01684 -0.00115 3.13971 -3.01501 0.15425 1.11383 -2.00009 -0.82943 2.33983 -3.09838 0.06032 0.04944 -3.07504 -0.00289 3.14108 3.13256 -0.00665 -3.14108 -0.01229 0.00148 3.13027 -3.13705 -0.01182 0.00356 3.12880 -0.00122 3.13988 3.14110 -0.00098 0.00049 -3.13921 3.13961 -0.00008 0.00156 3.14125 -3.13954 0.00015 3.13838 -0.00455 0.00960 -3.13332 -0.00576 3.13481 -3.13089 0.00968 -3.14050 0.00108 0.00243 -3.13918 0.00282 -3.13876 -3.13775 0.00385 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 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-0.00001 0.00001 -0.00012 0.00001 0.00007 0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00007 -0.00004 -0.00005 -0.00002 -0.00006 0.00001 -0.00001 -0.00003 -0.00029 0.00018 0.00011 -0.00013 0.00008 0.00005 0.00004 0.00003 -0.00003 -0.00001 -0.00008 0.00004 0.00007 -0.00004 -0.00003 0.00011 -0.00028 0.00017 -0.00001 -0.00014 0.00015 0.00008 0.00002 -0.00011 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00005 -0.00001 0.00009 0.00000 -0.00009 -0.00009 -0.00007 0.00016 0.00001 -0.00006 0.00005 -0.00011 0.00006 0.00005 0.00018 0.00024 -0.00009 -0.00003 -0.00012 -0.00019 0.00015 0.00008 -0.00306 -0.00312 -0.00331 -0.00337 0.00004 0.00008 0.00014 0.00004 0.00009 0.00014 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00008 -0.00014 -0.00015 -0.00021 -0.00016 -0.00022 -0.00002 0.00004 0.00000 0.00006 -0.00002 0.00000 -0.00004 -0.00001 -0.00010 -0.00017 -0.00004 -0.00011 0.00004 -0.00011 -0.00003 -0.00017 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00003 0.00002 0.00009 0.00009 0.00016 0.00004 0.00000 0.00018 0.00015 -0.00001 0.00001 -0.00008 -0.00006 0.00001 -0.00001 0.00005 0.00003 3.44724 2.37645 2.38188 2.69405 2.72150 2.75971 2.85553 2.67771 2.67466 2.87903 2.09616 2.09018 2.81545 2.68398 2.66766 2.66633 2.66553 2.07216 2.65715 2.06839 2.67916 2.07014 2.06881 2.65624 2.06444 2.66668 2.06604 2.66039 2.67141 2.06854 2.06654 2.17825 2.05616 2.04865 2.10050 2.10448 2.07811 2.04991 1.92284 1.93927 1.84689 1.85808 1.83232 2.12585 2.10096 2.05636 2.11600 2.10950 2.05735 2.09656 2.14264 2.04386 2.07972 2.09065 2.11281 2.10423 2.08611 2.09285 2.09691 2.06173 2.12454 2.09753 2.09123 2.09443 2.08862 2.09774 2.09682 2.06240 2.10919 2.11152 2.08332 2.09441 2.10534 2.07083 2.07713 2.13522 2.10726 2.09198 2.08394 2.06535 2.10416 2.11368 3.09471 -0.07460 -0.02968 3.08420 3.12464 -0.03366 -0.03409 3.09080 1.11401 -2.02860 -2.01167 1.12890 -0.13161 1.98380 -2.27622 3.02514 -1.14264 0.88052 0.02454 -3.12346 -3.13198 0.00321 3.12549 -0.01683 -0.00114 3.13973 -3.01509 0.15410 1.11368 -2.00031 -0.82959 2.33961 -3.09841 0.06037 0.04944 -3.07498 -0.00291 3.14108 3.13252 -0.00667 -3.14118 -0.01246 0.00145 3.13017 -3.13701 -0.01192 0.00354 3.12863 -0.00124 3.13987 3.14108 -0.00099 0.00051 -3.13922 3.13961 -0.00012 0.00155 3.14128 -3.13955 0.00018 3.13840 -0.00446 0.00970 -3.13316 -0.00572 3.13482 -3.13070 0.00983 -3.14052 0.00108 0.00235 -3.13924 0.00284 -3.13876 -3.13771 0.00388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.007874 0.002141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.906130e-08 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 17 8 9 8 9 10 6 7 11 8 20 21 9 12 15 16 13 22 14 23 14 24 25 17 26 18 27 19 19 28 29 1.8241 1.2576 1.2604 1.4256 1.4401 1.4604 1.5111 1.417 1.4154 1.5235 1.1092 1.1061 1.4899 1.4203 1.4116 1.4109 1.4105 1.0965 1.4061 1.0945 1.4178 1.0955 1.0948 1.4057 1.0925 1.4112 1.0933 1.4078 1.4136 1.0946 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 6 6 7 5 5 5 8 8 20 5 5 9 2 2 4 3 3 4 4 4 15 5 5 13 7 7 14 11 11 14 12 12 13 10 10 17 10 10 18 1 1 15 16 16 19 17 17 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 10 10 7 11 11 8 20 21 20 21 21 9 12 12 4 6 6 4 7 7 15 16 16 13 22 22 14 23 23 14 24 24 13 25 25 17 26 26 18 27 27 15 19 19 19 28 28 18 29 29 124.8213 117.7991 117.3725 120.3571 120.573 119.0643 117.4488 110.1684 111.1134 105.8194 106.4646 104.9817 121.7982 120.3784 117.8224 121.2317 120.8812 117.8676 120.1249 122.7722 117.0957 119.1545 119.784 121.0615 120.5652 119.5244 119.9104 120.1445 118.1291 121.7262 120.1787 119.8187 120.0026 119.6686 120.1914 120.14 118.1691 120.8448 120.982 119.3601 120.0012 120.632 118.655 119.015 122.3299 120.7363 119.8655 119.3982 118.3421 120.5558 121.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 9 9 10 10 8 8 10 10 8 8 9 9 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 20 20 21 21 5 5 12 12 5 5 9 9 4 4 16 16 4 4 15 15 5 5 22 22 7 7 23 23 11 11 24 24 10 10 26 26 10 10 27 27 1 1 15 15 16 16 28 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 6 2 6 3 7 3 7 15 16 15 16 8 20 21 8 20 21 9 12 9 12 13 22 13 22 2 4 2 4 2 4 3 4 3 4 14 23 14 23 17 26 17 26 18 27 18 27 14 24 14 24 13 25 13 25 12 25 12 25 1 19 1 19 19 28 19 28 18 29 18 29 17 29 17 177.3031 -4.288 -1.6954 176.7135 179.0355 -1.9177 -1.9621 177.0847 64.0036 -116.0513 -115.0706 64.8746 -7.5427 113.6584 -130.4262 173.3253 -65.4737 50.4418 1.4045 -178.9616 -179.4505 0.1834 179.0771 -0.9649 -0.066 179.892 -172.7475 8.8378 63.8177 -114.597 -47.523 134.0623 -177.5244 3.4562 2.8328 -176.1867 -0.1656 179.9708 179.4826 -0.3811 -179.9706 -0.704 0.085 179.3515 -179.7399 -0.6771 0.2042 179.267 -0.0702 179.9018 179.972 -0.0561 0.0279 -179.8632 179.8865 -0.0046 0.0893 179.9805 -179.8826 0.0086 179.8157 -0.2605 0.5502 -179.5261 -0.3298 179.6116 -179.3866 0.5548 -179.9375 0.0617 0.139 -179.8618 0.1617 -179.8376 -179.78 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.61899999999986 AuxInfo=1/0/N:13,14,18,11,19,16,12,6,15,5,17,10,7,8,9,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s3s4s7;s4;s5;s7;s11;s12s13;s10;s10;s1s15;s16;s17s18;s6;s6;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.915919 0.000000 6.354062 4.594551 0.000000 5.163717 2.298633 2.296761 0.000000 7.754993 3.667221 3.637778 2.882463 0.000000 6.966499 2.379104 4.153162 2.521537 1.491696 0.000000 7.445637 4.110430 2.382086 2.488265 1.402562 2.512150 0.000000 5.508805 1.210303 3.617249 1.433108 2.560865 1.510621 2.906912 0.000000 6.247158 3.625818 1.211634 1.444002 2.526234 2.948726 1.482117 2.537546 0.000000 3.986170 2.751459 2.739828 1.461172 4.342966 3.855692 3.823592 2.483256 2.490833 0.000000 9.057871 4.841855 4.805333 4.284495 1.404015 2.506508 2.426958 3.844296 3.802964 5.743846 0.000000 8.523857 5.508656 2.830046 3.760923 2.433531 3.803195 1.407436 4.309946 2.473984 4.953126 2.802040 0.000000 9.949385 6.060980 5.032487 5.116631 2.423742 3.788041 2.795484 4.977592 4.276782 6.537255 1.395605 2.418195 0.000000 9.713812 6.343027 4.220923 4.910539 2.806680 4.298303 2.426161 5.168787 3.761931 6.209046 2.427954 1.393108 1.401511 0.000000 2.690274 2.804867 3.907271 2.475266 5.167753 4.489414 4.818038 3.017504 3.618121 1.404412 6.522666 5.964918 7.396806 7.161064 0.000000 4.506391 3.926000 2.796526 2.476376 5.193846 4.858561 4.468787 3.618488 3.030133 1.404994 6.577377 5.411333 7.238560 6.741931 2.445157 0.000000 1.726925 3.998072 4.804800 3.738458 6.526166 5.843058 6.083929 4.348180 4.771685 2.397332 7.895094 7.155524 8.734026 8.412728 1.394761 2.779473 0.000000 3.988508 4.850795 3.983185 3.754308 6.556399 6.137553 5.826047 4.790890 4.362954 2.419346 7.948198 6.717294 8.610320 8.072424 2.814063 1.397237 2.402061 0.000000 2.694228 4.895553 4.864864 4.263191 7.144511 6.569613 6.534287 5.102340 5.100389 2.802036 8.544252 7.506007 9.295272 8.838963 2.447435 2.430300 1.396597 1.398442 0.000000 7.560281 2.762936 4.730930 3.147836 2.145062 1.120235 3.175233 2.134625 3.594621 4.373972 2.877603 4.387662 4.167276 4.784164 5.107964 5.184606 6.380937 6.453026 6.984761 0.000000 7.169596 2.583785 5.076780 3.343501 2.156261 1.119348 3.336306 2.132635 3.867827 4.567735 2.726295 4.516520 4.076055 4.809704 4.918419 5.716660 6.275552 6.918447 7.172801 1.762472 0.000000 9.490672 5.008095 5.764744 4.928920 2.166510 2.717077 3.415752 4.195770 4.688676 6.371855 1.089017 3.891033 2.156157 3.413013 7.042030 7.281475 8.427141 8.633359 9.156572 2.880394 2.583412 0.000000 8.543720 6.095034 2.508911 4.079246 3.419603 4.673879 2.163295 4.919409 2.653918 5.032617 3.897449 1.095511 3.418099 2.169387 6.077437 5.282117 7.133572 6.489076 7.337950 5.264210 5.445737 4.986461 0.000000 10.965099 6.980423 6.102496 6.182829 3.412293 4.661830 3.886951 5.949375 5.368155 7.612887 2.156868 3.405692 1.091468 2.161999 8.441105 8.324766 9.790612 9.699237 10.378267 4.945487 4.795734 2.480587 4.319525 0.000000 10.579627 7.408640 4.885864 5.874972 3.896242 5.387855 3.415160 6.228785 4.629855 7.104469 3.413631 2.156576 2.163565 1.089568 8.068314 7.544170 9.273721 8.835811 9.640483 5.850751 5.877577 4.309888 2.501514 2.489029 0.000000 2.843116 2.452369 4.409213 2.711055 4.975855 4.202257 4.843325 2.829850 3.894006 2.180490 6.240275 6.029227 7.186197 7.099064 1.091653 3.439144 2.168132 3.905513 3.434057 4.931948 4.392632 6.654553 6.279317 8.178343 8.038513 0.000000 5.597128 4.414641 2.443978 2.697425 5.006574 4.872474 4.177908 3.883056 2.833024 2.171412 6.323802 4.980507 6.869262 6.295786 3.432662 1.090934 3.870234 2.162337 3.417642 5.075812 5.858984 7.085467 4.792769 7.939833 7.041422 4.341323 0.000000 4.851638 5.819654 4.508544 4.629418 7.316679 6.979250 6.506207 5.707573 5.057115 3.407508 8.683351 7.282575 9.267368 8.646082 3.904715 2.155335 3.393489 1.090661 2.157720 7.206079 7.829096 9.404282 6.951447 10.350563 9.343401 4.996173 2.484097 0.000000 2.844222 5.877686 5.849324 5.352250 8.233417 7.640747 7.606571 6.162614 6.161680 3.891084 9.632801 8.541930 10.374033 9.887830 3.430028 3.419954 2.165449 2.168403 1.089080 8.034199 8.218326 10.240811 8.318800 11.458226 10.663647 4.327055 4.320559 2.496413 0.000000 0.8680356 0.1782905 0.1606635 -10.02902 -9.96059 -9.96015 -9.94600 -9.93814 -9.93790 -9.92988 -9.92689 -9.92623 -9.92414 -9.91827 -9.91576 -9.91473 -9.91279 -9.18443 -7.00974 -6.99632 -6.99575 -1.01286 -1.00047 -0.88005 -0.82920 -0.81778 -0.77253 -0.74549 -0.71804 -0.69350 -0.67495 -0.66970 -0.61431 -0.59448 -0.56593 -0.56206 -0.55221 -0.51192 -0.49782 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3.415996 1.094628 2.171583 7.149739 7.740157 9.408898 7.126785 10.436228 9.502947 5.018317 2.513360 0.000000 2.922577 5.881011 5.855350 5.379435 8.272980 7.670635 7.637420 6.173624 6.176194 3.919022 9.686068 8.577183 10.437873 9.940686 3.450910 3.450852 2.177919 2.188937 1.093578 8.078900 8.187518 10.298244 8.328838 11.527514 10.717898 4.350222 4.358726 2.515936 0.000000 0.8235386 0.1732145 0.1610156 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 49256 LenC2= 8372 LenP2D= 27490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.13D-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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1241.38780573513 -1241.15242195512 0.235383780011 -1241.66113100786 -0.508709052741 -1241.73676971958 -0.075638711724 -1241.77173692021 -0.034967200625 -1241.77665905721 -0.004922137000 -1241.77712947938 -0.000470422171 -1241.77715709624 -0.000027616856 -1241.77716225575 -0.000005159517 -1241.77722861983 -0.000066364075 -1241.77722762372 0.000000996109 -1241.77722901241 -0.000001388692 -1241.77722900596 0.000000006450 -1241.77722903350 -0.000000027539 -1241.77722903485 -0.000000001352 -1241.77722903497 -0.000000000119 -1241.77722903500 -0.000000000030 -1241.77722903499 0.000000000008 -1241.77722903 18 1.237607760115e+03 -5.756771158134e+03 1.856538620972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84408781e+00 1.62596917e-02 -4.44221593e-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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.028718306 0.020999654 0.028300324 0.047790951 0.052389451 -0.001638390 0.014041105 -0.069632018 0.003808824 -0.001370285 0.002741851 -0.000231225 0.000127964 0.004774884 -0.000341275 -0.005287320 0.015161035 -0.003648918 0.002311676 -0.002816663 0.000449502 -0.036486768 -0.044273371 0.001279789 -0.009346113 0.060659130 -0.003893324 -0.012111427 0.002673177 -0.000724151 -0.000481811 0.003218514 -0.000530077 0.003041303 -0.011920201 0.001192409 -0.012495918 0.003937655 0.000779322 -0.006021508 -0.008328345 0.002209220 -0.006323912 0.002498891 0.001168370 -0.007549079 -0.002684828 -0.005589549 -0.014490607 -0.010758985 -0.014244529 0.002897104 -0.006983771 -0.006135571 0.005679964 -0.003803577 -0.001956402 0.003436234 -0.002608428 0.004705320 0.003515604 -0.006595439 -0.003746242 -0.000515047 0.004814664 -0.000625085 0.001226756 0.000935258 -0.000361672 -0.002788841 0.000775667 0.000257771 -0.002423274 -0.002475605 0.000852610 0.000514840 -0.001248351 0.000273801 -0.000035368 0.000821135 -0.000610551 0.001119880 -0.001985613 -0.001603737 0.003305590 -0.000285770 0.000603437 0.069632018 0.015591171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1241.79090358944 -1241.79097260925 -0.000069019812 -1241.79097052330 0.000002085951 -1241.79106541470 -0.000094891408 -1241.79106559707 -0.000000182361 -1241.79106544476 0.000000152306 -1241.79106572066 -0.000000275905 -1241.79106573483 -0.000000014163 -1241.79106573648 -0.000000001649 -1241.79106573664 -0.000000000160 -1241.79106573661 0.000000000029 -1241.79106574 11 1.236682636965e+03 -5.722491698624e+03 1.839927775451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 -100.703099 -18.765169 -18.764443 -14.074302 -10.034173 -10.032913 -9.972412 -9.966917 -9.951679 -9.943577 -9.940900 -9.935360 -9.932003 -9.930122 -9.929440 -9.927879 -9.925953 -9.924498 -9.922781 -9.182119 -7.007925 -6.994125 -6.993788 -0.989645 -0.971599 -0.881229 -0.816991 -0.808910 -0.765420 -0.742618 -0.715799 -0.695209 -0.678188 -0.672524 -0.616489 -0.598297 -0.565801 -0.562948 -0.557515 -0.509692 -0.498592 -0.465672 -0.455742 -0.452907 -0.438362 -0.431185 -0.417353 -0.408970 -0.402631 -0.393504 -0.391266 -0.386379 -0.383336 -0.373742 -0.362711 -0.352928 -0.344136 -0.337013 -0.331579 -0.324785 -0.324193 -0.293487 -0.269938 -0.262329 -0.252809 -0.248382 -0.243371 -0.236481 -0.224489 -0.221390 -0.104988 -0.068839 -0.062987 -0.052381 -0.049237 -0.017416 0.000783 0.072450 0.076623 0.080117 0.084490 0.095221 0.108875 0.115769 0.121059 0.125411 0.135566 0.137624 0.140981 0.149892 0.157990 0.165865 0.170964 0.183543 0.191624 0.198275 0.205507 0.212097 0.222640 0.228327 0.241927 0.248269 0.260601 0.264209 0.267483 0.279774 0.284996 0.287165 0.300373 0.310825 0.314185 0.321730 0.333242 0.339608 0.341635 0.345571 0.349425 0.356771 0.362325 0.367868 0.372187 0.378741 0.383739 0.387305 0.389947 0.395563 0.403235 0.407417 0.412863 0.415475 0.438101 0.441990 0.450307 0.455971 0.456917 0.474201 0.480916 0.487265 0.495389 0.501040 0.521131 0.544150 0.552251 0.581920 0.593133 0.601043 0.601984 0.612880 0.617880 0.624229 0.637823 0.645049 0.669009 0.687166 0.690672 0.699029 0.719123 0.738432 0.750304 0.779740 0.786469 0.794269 0.827686 0.850608 0.858679 0.876542 0.879263 0.896901 0.911208 0.927753 0.938464 0.971058 0.980263 0.982886 0.991870 1.027785 1.038774 1.054693 1.058285 1.078010 1.108475 1.124149 1.144223 1.169811 1.180400 1.203545 1.245610 1.282564 1.349622 1.431672 1.444347 1.454660 1.495292 1.683157 1.720315 5.876473 5.908253 5.909712 8.814595 22.246052 22.338451 22.440454 22.491257 22.512818 22.541190 22.554687 22.584142 22.627064 22.633948 22.663482 22.672945 22.685067 22.760924 22.762723 31.520152 41.539497 41.556192 217.717510 137.016882 29.116701 29.116650 22.044138 15.957059 15.955406 15.956265 15.956312 15.954220 15.952178 15.954031 15.955821 15.954509 15.954175 15.955682 15.953517 15.954900 15.955735 15.954527 21.398092 20.479013 20.497570 20.497591 2.371065 2.614540 2.245448 1.634474 1.784017 2.205052 1.608508 1.659992 1.692102 1.946839 1.778955 1.681800 1.713502 1.527473 1.557276 1.630192 1.342247 1.454379 1.271275 1.393439 1.185803 1.578723 1.275238 1.477766 1.429804 1.447269 1.542313 1.783474 1.441410 1.749812 2.120223 1.356817 1.187843 1.459723 1.574268 1.575803 1.455117 1.485274 1.767919 2.368918 1.817411 1.421603 1.391435 2.018560 1.662407 2.076855 2.085984 1.833705 1.708414 1.495072 1.612126 1.590117 2.622708 2.034090 1.567538 1.430867 1.667284 1.607104 1.534259 1.323619 1.329584 1.847458 1.214924 1.638265 1.223305 1.479644 1.550554 1.783029 1.729464 1.452973 1.349833 1.727499 1.245539 1.349386 1.378253 1.432763 1.584271 1.273249 1.302564 1.617026 1.376874 1.459227 1.431412 1.425860 1.675900 1.501366 1.894152 1.448848 1.505475 1.789377 1.690788 1.916643 1.701041 1.714683 1.833103 1.682240 1.961250 2.090921 1.902890 1.788421 1.788779 2.061137 1.759441 2.173199 1.945620 1.840232 1.868899 2.425298 2.012738 1.977977 2.494390 1.920333 1.744094 1.765395 2.494603 2.078383 2.486059 2.219205 2.528326 2.048024 2.330429 2.083663 2.798649 2.073068 2.739398 2.715027 2.413778 2.269095 2.449581 2.847759 2.807112 2.986587 2.537464 2.370501 2.451922 2.564712 2.786433 2.325768 2.720853 2.680527 2.559847 2.731413 2.802162 2.854671 2.890728 2.917508 2.868265 2.865480 2.941139 2.984269 2.850926 2.941832 2.980448 2.907404 3.177659 2.983206 2.705844 3.010366 2.696534 3.079642 2.984055 2.897360 2.865575 2.661875 2.764328 2.818782 2.911688 2.914079 2.963011 4.202703 5.173560 5.209759 16.518647 16.517203 16.578474 34.864416 57.409409 57.406696 57.404808 57.409233 57.405973 57.405576 57.402846 57.405205 57.395431 57.398570 57.396188 57.395117 57.394611 57.383489 57.383788 80.072221 105.843802 105.842602 561.929417 1.236682636965D+03 PT3123.800S 2017-10-10T16:25:17.000+02:00 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 27 28 29 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.018144 -0.167253 -0.181489 -0.374420 0.401405 -0.639417 0.048310 0.139519 0.080509 0.525861 -0.361345 -0.330961 -0.228469 -0.237148 -0.303500 -0.357869 -0.132572 -0.201271 -0.248092 0.271585 0.264678 0.245285 0.276602 0.238847 0.242896 0.285280 0.267311 0.236033 0.257830 0.00000 -10.03291 -9.97241 -9.96692 -9.95168 -9.94358 -9.94090 -9.93536 -9.93200 -9.93012 -9.92944 -9.92788 -9.92595 -9.92450 -9.92278 -9.18212 -7.00793 -6.99412 -6.99379 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-0.06453 0.33819 0.18341 0.21860 -0.27912 0.39309 0.55145 -0.65045 0.42557 1.05885 0.01184 -0.49976 -0.98064 1.17554 1.01772 0.20949 0.40364 -0.92647 -0.32316 0.07500 -0.08365 -1.87646 -0.90226 -3.12733 0.84055 0.35999 -0.12368 -1.19321 -1.81624 -0.92564 -0.10056 0.03475 -0.00036 0.08829 0.06950 -0.28492 -0.07019 -0.08916 -0.01440 -0.00029 -0.14430 -0.08201 -0.00170 -0.01120 -0.01516 0.00938 0.02443 0.02094 -0.00349 -0.07309 0.00700 -0.03831 -0.01399 0.00286 -0.05834 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 0.74383 1.22402 0.97463 1.01028 1.08837 0.92969 1.79525 1.79977 1.79250 0.22789 0.22784 0.22830 0.82788 0.88209 0.79073 0.81970 0.91944 0.77899 1.13254 0.85913 0.97715 0.86185 1.19016 1.17359 1.00924 0.30417 0.32877 0.35937 1.13253 0.85913 0.97652 0.86308 1.30589 1.05717 1.00864 0.41027 0.23429 0.36199 1.15927 0.83085 0.82220 0.78722 0.96232 0.97742 1.12807 0.15634 0.08524 0.45158 1.17438 0.81386 0.75502 0.40698 0.91978 0.89993 0.76575 -0.09829 -0.19136 0.17092 1.17417 0.81410 0.72241 0.69621 0.85742 0.92098 0.94133 0.07408 0.17732 0.23580 1.17430 0.81378 0.74666 0.51300 0.89130 0.91843 0.81453 -0.01655 -0.14910 0.22080 1.17458 0.81399 0.79395 0.27374 0.91531 0.82511 0.72503 0.08114 0.11057 0.16143 1.17455 0.81375 0.79112 0.28302 0.90309 0.84095 0.73657 0.14761 0.07795 0.16693 1.17437 0.81405 0.76251 0.32830 0.79151 0.87940 0.89860 -0.15347 0.03918 -0.06696 1.17437 0.81405 0.75105 0.54718 0.90999 0.93229 0.77806 0.01619 0.18881 0.23496 1.17440 0.81398 0.75631 0.56484 0.91928 0.94441 0.74048 0.02373 0.17690 0.21126 1.17444 0.81412 0.75903 0.53059 0.94291 0.90745 0.74428 0.14759 -0.01104 0.21896 1.17440 0.81415 0.75472 0.53975 0.92830 0.91601 0.76497 0.05652 0.05218 0.23357 1.17436 0.81399 0.75451 0.52659 0.89710 0.85139 0.87612 -0.00096 0.20488 0.20258 1.17438 0.81404 0.75610 0.53219 0.92313 0.82706 0.86545 0.09349 0.16639 0.19436 1.17450 0.81395 0.74977 0.65384 0.87293 0.85142 0.81011 -0.02397 0.12264 0.05283 1.17441 0.81414 0.75646 0.52582 0.90566 0.83367 0.86731 -0.02032 0.20438 0.13505 1.17439 0.81409 0.75436 0.53968 0.94343 0.82113 0.84930 0.16099 0.12495 0.06046 0.50085 0.22485 0.50255 0.22559 0.51485 0.24447 0.50911 0.21105 0.51503 0.24787 0.51468 0.24506 0.50929 0.21784 0.51315 0.23429 0.51435 0.25065 0.51115 0.23038 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 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.061208 -0.195941 -0.209523 -0.360509 0.383012 -0.613819 0.072841 0.125155 0.064472 0.532507 -0.346946 -0.325596 -0.228324 -0.234572 -0.300546 -0.346586 -0.078010 -0.196576 -0.242778 0.274301 0.271862 0.240684 0.279839 0.237098 0.240265 0.272865 0.252562 0.234999 0.258473 0.00000 -1.89989790e+00 -7.99355018e-03 -5.77718267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8291 -0.0203 -1.4684 5.0474 -99.4346 -119.6823 -115.7587 -12.1071 -6.3146 4.2467 12.1906 -8.0571 -4.1335 -12.1071 -6.3146 4.2467 -190.5089 0.2512 -72.7753 -62.3196 -33.1799 -41.0274 -30.8322 -2.6757 -22.5823 22.2548 -6425.9053 -1205.4778 -673.7405 -98.1345 -475.6141 13.6063 3.1993 -274.6415 -5.4991 -1259.1157 -1368.7123 -289.0056 -7.3940 -109.3822 5.9558 0 -1241.7910657 8.217E-9 1.502E-5 9.0633842,-5.9902331,-3.0731511,-9.0013136,-4.6947839,3.1573468 C01 [X(C15H10Cl1N1O2)] -1.8998979 -0.0079936 -0.5777183 @ 0.000017051 0.000001693 0.000017449 -0.000020653 -0.000000655 0.000005434 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-0.000005608 261.61899999999986 AuxInfo=1/0/N:13,14,18,11,19,16,12,6,15,5,17,10,7,8,9,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s3s4s7;s4;s5;s7;s11;s12s13;s10;s10;s1s15;s16;s17s18;s6;s6;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000185484 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.61899999999986 0 1 AuxInfo=1/0/N:13,14,18,11,19,16,12,6,15,5,17,10,7,8,9,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s3s4s7;s4;s5;s7;s11;s12s13;s10;s10;s1s15;s16;s17s18;s6;s6;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30291.inp" -scrdir="/scratch/" chk=000185484-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185484 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000096 0.000028 0.098517 0.023043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.009964e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.0901622341 218 508 218 70 70 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 29 29 29 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 0 261.61899999999986 AuxInfo=1/0/N:13,14,18,11,19,16,12,6,15,5,17,10,7,8,9,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s3s4s7;s4;s5;s7;s11;s12s13;s10;s10;s1s15;s16;s17s18;s6;s6;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.232770 0.000000 6.226748 4.681247 0.000000 5.259295 2.339461 2.341899 0.000000 7.854385 3.747766 3.693718 2.894525 0.000000 7.127896 2.422658 4.225226 2.526672 1.511105 0.000000 7.467113 4.193399 2.416959 2.499663 1.416978 2.540776 0.000000 5.702249 1.257558 3.666474 1.425643 2.593637 1.523516 2.937227 0.000000 6.218998 3.674725 1.260433 1.440080 2.540208 2.966171 1.489937 2.539870 0.000000 4.096159 2.767499 2.752217 1.460430 4.354519 3.860466 3.829164 2.471302 2.478028 0.000000 9.176729 4.945561 4.857525 4.309115 1.415398 2.542153 2.441264 3.897445 3.823266 5.768538 0.000000 8.503653 5.610712 2.842469 3.784726 2.461826 3.847105 1.420299 4.355779 2.492492 4.968013 2.822851 0.000000 10.031750 6.184907 5.080839 5.156020 2.454276 3.839949 2.821142 5.045748 4.310300 6.574321 1.410542 2.441472 0.000000 9.731526 6.466115 4.248140 4.947791 2.843017 4.354016 2.449542 5.233310 3.792362 6.239864 2.451593 1.406120 1.417768 0.000000 2.786138 3.014462 3.753088 2.476734 5.185054 4.551584 4.774972 3.108100 3.519760 1.411626 6.559692 5.903681 7.415522 7.135730 0.000000 4.627497 3.782645 3.012365 2.484093 5.206950 4.816165 4.532234 3.526133 3.126773 1.410940 6.596668 5.511559 7.299742 6.834997 2.457382 0.000000 1.824148 4.140149 4.685311 3.753485 6.555381 5.902470 6.064490 4.416890 4.709517 2.417024 7.942849 7.119012 8.768466 8.407850 1.405658 2.803354 0.000000 4.104372 4.735669 4.134809 3.773099 6.583454 6.118382 5.888360 4.730403 4.439517 2.436105 7.983008 6.810476 8.680983 8.165813 2.831253 1.411174 2.422817 0.000000 2.792997 4.899210 4.870712 4.285924 7.179601 6.595349 6.561053 5.109142 5.110347 2.825497 8.592919 7.537956 9.354841 8.888373 2.464664 2.455389 1.407848 1.413642 0.000000 7.775139 2.719370 4.872313 3.171528 2.160946 1.109243 3.226655 2.114924 3.658120 4.394929 2.888946 4.449764 4.203631 4.842164 5.207924 5.131145 6.474662 6.426816 7.025197 0.000000 7.265735 2.627999 5.067429 3.292391 2.170471 1.106069 3.330151 2.121248 3.819978 4.515000 2.803949 4.538935 4.159320 4.870800 4.920539 5.623584 6.274521 6.843828 7.138361 1.757312 0.000000 9.653908 5.105888 5.825939 4.954408 2.176108 2.746429 3.435015 4.248582 4.711783 6.399534 1.096547 3.919392 2.175909 3.444492 7.109910 7.277570 8.500830 8.649834 9.209127 2.866544 2.689274 0.000000 8.448034 6.173131 2.482058 4.084025 3.438596 4.703408 2.163588 4.942753 2.655237 5.025457 3.916908 1.094542 3.446603 2.189488 5.960456 5.400257 7.044331 6.591352 7.344863 5.322028 5.442995 5.013440 0.000000 11.059801 7.108666 6.154071 6.225707 3.443990 4.714823 3.916607 6.021710 5.405729 7.654396 2.174035 3.434352 1.095474 2.182516 8.471019 8.383881 9.835104 9.769677 10.443085 4.975303 4.895563 2.502063 4.357291 0.000000 10.571639 7.538050 4.906921 5.916849 3.937785 5.448778 3.443379 6.297873 4.665140 7.138897 3.443251 2.173471 2.183412 1.094772 8.031814 7.655780 9.258008 8.945409 9.691699 5.914971 5.945712 4.348103 2.532293 2.515249 0.000000 2.919338 2.864334 4.155843 2.704395 4.986128 4.308611 4.750005 3.006909 3.727869 2.183475 6.275388 5.897051 7.175996 7.015547 1.092473 3.449096 2.179534 3.923694 3.453145 5.092877 4.446579 6.746232 6.070742 8.184785 7.932670 0.000000 5.720738 4.178672 2.869140 2.702186 5.010214 4.781714 4.286512 3.728940 3.021155 2.174567 6.327372 5.156760 6.942850 6.440329 3.444227 1.093314 3.896603 2.181510 3.447823 4.947650 5.727842 7.042460 5.030869 8.005092 7.219966 4.348232 0.000000 4.964466 5.648682 4.748451 4.655552 7.349646 6.944061 6.600300 5.622312 5.180423 3.429283 8.720485 7.425126 9.356393 8.778952 3.925872 2.174408 3.415996 1.094628 2.171582 7.149739 7.740157 9.408897 7.126785 10.436228 9.502947 5.018318 2.513359 0.000000 2.922577 5.881010 5.855349 5.379435 8.272980 7.670635 7.637420 6.173623 6.176194 3.919022 9.686068 8.577183 10.437872 9.940686 3.450910 3.450852 2.177919 2.188937 1.093578 8.078900 8.187517 10.298244 8.328838 11.527514 10.717898 4.350222 4.358725 2.515936 0.000000 C15H10ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:13,14,18,11,19,16,12,6,15,5,17,10,7,8,9,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:29ClO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s3s4s7;s4;s5;s7;s11;s12s13;s10;s10;s1s15;s16;s17s18;s6;s6;s11;s12;s13;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8235386 0.1732144 0.1610156 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= 49256 LenC2= 8372 LenP2D= 27490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.13D-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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 205 205 205 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1241.40545970192 -1241.04616015050 0.359299551420 -1241.67344255870 -0.627282408207 -1241.75492783785 -0.081485279147 -1241.78477606511 -0.029848227258 -1241.79036885911 -0.005592793997 -1241.79100248361 -0.000633624505 -1241.79103146202 -0.000028978405 -1241.79104830729 -0.000016845275 -1241.79105822533 -0.000009918042 -1241.79105713081 0.000001094523 -1241.79105858997 -0.000001459161 -1241.79105857271 0.000000017263 -1241.79105863804 -0.000000065327 -1241.79105864169 -0.000000003655 -1241.79105864177 -0.000000000079 -1241.79105864181 -0.000000000040 -1241.79105864179 0.000000000023 -1241.79105864 18 1.236682682274e+03 -5.722491630400e+03 1.839927727250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184697. 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. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.15D-14 1.11D-09 XBig12= 4.86D+02 1.05D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.15D-14 1.11D-09 XBig12= 1.71D+02 2.68D+00. 87 vectors produced by pass 2 Test12= 1.15D-14 1.11D-09 XBig12= 5.99D-01 9.24D-02. 87 vectors produced by pass 3 Test12= 1.15D-14 1.11D-09 XBig12= 4.24D-04 1.82D-03. 78 vectors produced by pass 4 Test12= 1.15D-14 1.11D-09 XBig12= 1.45D-07 3.13D-05. 19 vectors produced by pass 5 Test12= 1.15D-14 1.11D-09 XBig12= 2.36D-11 3.60D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.11D-09 XBig12= 4.37D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.855 2.175 166.357 -4.637 -3.866 113.612 441.093 5.658 383.499 -4.584 -3.202 210.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1954.200S 2017-10-10T16:33:35.000+02:00 -100.70310 -18.76517 -18.76445 -14.07431 -10.03418 -10.03291 -9.97241 -9.96691 -9.95168 -9.94357 -9.94090 -9.93536 -9.93200 -9.93012 -9.92944 -9.92788 -9.92595 -9.92450 -9.92278 -9.18212 -7.00792 -6.99412 -6.99378 -0.98965 -0.97160 -0.88123 -0.81699 -0.80891 -0.76542 -0.74262 -0.71580 -0.69521 -0.67819 -0.67252 -0.61649 -0.59830 -0.56580 -0.56295 -0.55751 -0.50969 -0.49859 -0.46567 -0.45574 -0.45291 -0.43836 -0.43118 -0.41735 -0.40897 -0.40263 -0.39350 -0.39127 -0.38638 -0.38334 -0.37374 -0.36271 -0.35293 -0.34414 -0.33701 -0.33158 -0.32479 -0.32419 -0.29349 -0.26994 -0.26233 -0.25280 -0.24838 -0.24337 -0.23648 -0.22449 -0.22139 -0.10499 -0.06884 -0.06298 -0.05238 -0.04924 -0.01741 0.00078 0.07245 0.07662 0.08011 0.08449 0.09522 0.10887 0.11577 0.12105 0.12541 0.13557 0.13762 0.14098 0.14988 0.15799 0.16587 0.17096 0.18353 0.19162 0.19827 0.20549 0.21211 0.22264 0.22829 0.24192 0.24826 0.26059 0.26420 0.26745 0.27980 0.28498 0.28717 0.30038 0.31082 0.31422 0.32170 0.33322 0.33961 0.34163 0.34556 0.34941 0.35679 0.36237 0.36787 0.37217 0.37872 0.38373 0.38731 0.38994 0.39554 0.40323 0.40742 0.41284 0.41548 0.43810 0.44202 0.45030 0.45598 0.45689 0.47421 0.48091 0.48728 0.49539 0.50105 0.52114 0.54417 0.55223 0.58195 0.59313 0.60104 0.60198 0.61289 0.61788 0.62418 0.63784 0.64505 0.66900 0.68718 0.69068 0.69905 0.71912 0.73844 0.75030 0.77974 0.78649 0.79425 0.82770 0.85062 0.85868 0.87652 0.87926 0.89691 0.91121 0.92776 0.93848 0.97107 0.98026 0.98287 0.99184 1.02780 1.03873 1.05467 1.05830 1.07800 1.10847 1.12413 1.14421 1.16987 1.18038 1.20356 1.24560 1.28254 1.34963 1.43165 1.44434 1.45465 1.49527 1.68315 1.72034 5.87651 5.90826 5.90972 8.81461 22.24605 22.33845 22.44045 22.49125 22.51282 22.54120 22.55469 22.58414 22.62707 22.63394 22.66349 22.67295 22.68507 22.76093 22.76273 31.52014 41.53949 41.55619 217.71751 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 Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.061180 -0.195917 -0.209519 -0.360464 0.382946 -0.613834 0.073038 0.125107 0.064313 0.532636 -0.346925 -0.325729 -0.228322 -0.234553 -0.300510 -0.346675 -0.078076 -0.196537 -0.242774 0.274318 0.271868 0.240693 0.279890 0.237098 0.240251 0.272851 0.252557 0.234979 0.258469 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 Cl O O N C C C C C C C C C C C C C C C -0.061180 -0.195917 -0.209519 -0.360464 0.382946 -0.067648 0.073038 0.125107 0.064313 0.532636 -0.106232 -0.045839 0.008776 0.005697 -0.027659 -0.094118 -0.078076 0.038442 0.015695 0.00000 1.94290628e+00 -6.49599147e-02 4.05154508e-01 2.63855030e+02 2.17491287e+00 1.66357416e+02 -4.63671830e+00 -3.86608126e+00 1.13612081e+02 -2.3694 -0.0007 -0.0003 0.0018 6.1805 8.1560 20.0754 27.1441 44.4117 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0294 27.0009 44.3958 71.3401 112.5610 128.0213 181.0453 205.3081 214.6543 251.5695 278.0526 296.0270 375.7653 381.1519 409.2727 425.2220 439.9907 450.4846 462.7890 517.8694 535.5586 545.9541 589.3394 626.9596 650.5855 659.1649 684.9685 690.4575 722.4055 737.1988 783.9985 795.4024 849.5993 867.7355 881.8371 884.3503 904.8439 944.9585 973.5016 978.3124 981.7197 987.5534 1007.7328 1037.0091 1071.3618 1091.1715 1097.8553 1120.7247 1174.6639 1175.7888 1189.2815 1203.7660 1211.5200 1235.8233 1255.1454 1285.1352 1320.0912 1329.3965 1381.1355 1397.1193 1420.4127 1421.2632 1447.7876 1463.5239 1484.2044 1575.2269 1587.8598 1604.0151 1605.6763 1613.7275 1633.3328 2983.7978 3039.2635 3126.1730 3143.5053 3148.4902 3157.5432 3170.8100 3172.9118 3180.1240 3183.3168 5.9973 7.1910 4.6485 5.6581 10.3698 3.9561 5.6902 4.0761 4.9269 5.1680 7.2462 6.0923 10.6116 8.3438 3.9988 9.0465 3.1948 4.4515 3.1335 6.4047 8.1815 5.7435 4.2132 5.6468 6.6526 6.3873 2.5708 4.1027 6.0949 2.0442 1.4535 1.9338 4.5568 3.3766 1.8405 1.3840 1.4196 2.2968 1.7818 2.9051 1.4380 5.8544 1.3412 2.1970 2.0488 1.7132 2.7375 2.4616 1.1003 1.0799 2.1131 1.3567 2.2132 2.7835 1.9152 1.3492 4.3450 1.8157 10.5532 7.3714 1.4266 1.8026 2.5572 2.5121 2.5796 8.9424 7.3304 7.2042 8.2280 7.6191 9.9892 1.0645 1.0938 1.0878 1.0898 1.0875 1.0939 1.0932 1.0999 1.0968 1.0963 0.0014 0.0031 0.0054 0.0170 0.0774 0.0382 0.1099 0.1012 0.1338 0.1927 0.3301 0.3146 0.8828 0.7142 0.3946 0.9637 0.3644 0.5323 0.3954 1.0120 1.3826 1.0086 0.8622 1.3078 1.6590 1.6351 0.7107 1.1524 1.8741 0.6545 0.5264 0.7208 1.9380 1.4980 0.8433 0.6377 0.6848 1.2084 0.9949 1.6382 0.8165 3.3640 0.8025 1.3920 1.3855 1.2019 1.9440 1.8217 0.8945 0.8796 1.7609 1.1583 1.9140 2.5047 1.7776 1.3128 4.4612 1.8906 11.8606 8.4774 1.6958 2.1453 3.1581 3.1701 3.3480 13.0735 10.8894 10.9208 12.4986 11.6900 15.7011 5.5839 5.9530 6.2637 6.3451 6.3517 6.4259 6.4757 6.5242 6.5355 6.5457 0.1823 0.0516 5.8211 2.4288 1.3786 3.9395 0.0098 2.0920 3.2711 4.8524 2.6974 4.5643 17.6294 4.0531 4.2816 2.1807 4.1999 2.8770 2.7531 22.6093 3.4659 5.3142 3.3423 5.2003 2.0631 16.3583 33.7062 7.5720 50.9694 47.2038 45.5834 23.3422 3.7714 15.3723 0.3410 3.4779 4.1731 6.9788 4.2054 18.0867 5.6232 1.7854 0.1476 10.0108 19.9269 13.6354 2.2276 101.9633 11.5089 1.0556 86.6443 25.2096 2.0395 178.2755 27.5343 10.6093 267.5561 9.6430 0.8406 1.5625 10.4056 25.5265 38.5595 51.8702 2.3923 153.7438 46.2267 6.6521 129.3883 167.3649 67.2692 3.0715 1.1327 4.1747 10.8009 7.1099 9.6175 4.8223 22.4076 3.8035 2.8154 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.09 0.09 0.17 -0.03 0.01 -0.13 0.03 0.00 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