Gaussian 09 GINC-KIMIK2030 CBGUSER 000223512 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,15,16,8,9,10,11,13,14,18,5,7,12,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.1,18.1/rA:32O1ON1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s5;s7;s7;s2;s10s12;s11s12;s8;s9;s15s16;s3s4;s2;s4;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21176.inp" -scrdir="/scratch/" chk=000223512.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 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 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 19 19 19 6 12 19 18 5 6 18 20 8 9 7 10 11 15 21 16 22 13 23 14 24 13 14 25 26 17 27 17 28 29 30 31 32 1.2087 1.3685 1.4508 1.1545 1.5161 1.5515 1.4587 1.1284 1.4017 1.4025 1.4803 1.4091 1.4061 1.3981 1.0883 1.3968 1.0936 1.3861 1.0929 1.3941 1.0955 1.4146 1.403 1.0883 1.0851 1.3984 1.0893 1.399 1.0899 1.0889 1.0937 1.0938 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 5 5 5 6 6 18 4 4 8 1 1 4 6 6 10 5 5 15 5 5 16 7 7 13 7 7 14 2 2 13 10 10 12 11 11 12 8 8 17 9 9 17 15 15 16 2 2 2 30 30 31 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 19 19 19 19 6 18 20 18 20 20 8 9 9 4 7 7 10 11 11 15 21 21 16 22 22 13 23 23 14 24 24 13 14 14 12 25 25 12 26 26 17 27 27 17 28 28 16 29 29 30 31 32 31 32 32 118.2432 109.7718 110.1937 110.1246 110.7341 108.6051 107.368 119.8259 120.0327 120.1393 120.6159 122.915 116.4591 122.699 117.6911 119.5815 119.7046 120.627 119.6637 119.8083 119.9081 120.2832 120.5777 120.0871 119.3266 120.9729 119.1615 119.8656 112.6552 125.6363 121.7085 118.7866 121.8801 119.3322 118.3526 120.0068 121.639 120.2431 119.7827 119.9738 120.1703 119.7666 120.0628 119.9321 120.0462 120.0212 110.2935 110.2924 101.6285 112.1317 111.0219 111.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 3 3 18 18 4 4 28 28 -1 -2 180.4956 estimate D2E/DX2|estimate D2E/DX2 181.2078 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 19 19 12 12 12 6 6 18 18 20 20 5 5 18 18 20 20 4 4 9 9 4 4 8 8 1 1 4 4 6 6 11 11 6 6 10 10 5 5 21 21 5 5 22 22 7 7 23 23 7 7 24 24 2 2 14 14 2 2 13 13 8 8 27 27 9 9 28 28 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 12 12 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 13 14 30 31 32 8 9 8 9 8 9 1 7 1 7 1 7 15 21 15 21 16 22 16 22 10 11 10 11 13 23 13 23 14 24 14 24 17 27 17 27 17 28 17 28 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 16 29 16 29 15 29 15 29 179.4098 -0.4915 62.3767 -62.0241 -179.811 128.4318 -52.0842 -109.3556 70.1285 8.9072 -171.6087 88.6633 -92.4571 -33.2273 145.6523 -150.8866 27.993 179.9795 0.7679 0.496 -178.7156 -179.9794 -0.1874 -0.497 179.295 -149.9635 28.0892 31.1851 -150.7622 179.251 0.3326 1.2337 -177.6847 -179.8484 0.1391 -1.7327 178.2548 -0.1398 -179.8889 179.0794 -0.6697 0.141 179.9776 -179.6502 0.1864 -0.0895 -179.7145 178.8371 -0.788 1.052 -179.389 -178.9354 0.6236 179.4948 -0.8704 -0.5994 179.0354 -179.9859 0.4628 0.1211 -179.4303 -0.2148 -179.9743 179.5338 -0.2256 0.2141 179.9737 -179.622 0.1375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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= 9870 NPrTT= 51159 LenC2= 8662 LenP2D= 28441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.20D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00371 0.00841 0.01008 0.01466 0.01763 0.01965 0.01992 0.02046 0.02062 0.02075 0.02089 0.02091 0.02098 0.02103 0.02105 0.02106 0.02111 0.02113 0.02119 0.02136 0.02142 0.02175 0.03546 0.05748 0.06529 0.06675 0.08441 0.10002 0.10442 0.10622 0.15592 0.15917 0.15945 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16033 0.16049 0.16524 0.18071 0.21154 0.21998 0.22019 0.22113 0.22859 0.23396 0.23545 0.24135 0.24684 0.25051 0.25379 0.26115 0.26697 0.30705 0.30974 0.31552 0.33665 0.33842 0.34201 0.34374 0.34396 0.34531 0.34839 0.34904 0.34941 0.34967 0.35004 0.35081 0.35755 0.37477 0.39190 0.40509 0.41629 0.41698 0.41721 0.44124 0.45178 0.45346 0.45444 0.45825 0.46045 0.46514 0.47911 0.51482 0.80974 1.22429 RFO step: Lambda=-4.53584157D-08. 1 2 0.00073608 0.00000026 0.00000015 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.38817 2.63218 2.77717 2.25290 2.91875 2.95724 2.79000 2.08941 2.67400 2.67758 2.81302 2.69474 2.68762 2.67045 2.07397 2.66744 2.07116 2.64848 2.06731 2.65412 2.06936 2.68439 2.68624 2.06687 2.06684 2.67102 2.07027 2.67366 2.07011 2.07024 2.09068 2.09066 2.07709 2.06148 1.91826 1.93907 1.89842 1.92690 1.91236 1.86787 2.10057 2.09448 2.08811 2.08152 2.13057 2.07057 2.16523 2.05323 2.06471 2.09903 2.09492 2.08911 2.09461 2.08807 2.10050 2.10995 2.10890 2.06424 2.12095 2.05754 2.10468 2.01204 2.17471 2.09644 2.09324 2.12175 2.06819 2.08105 2.08826 2.11387 2.09524 2.09132 2.09661 2.09962 2.08894 2.09463 2.08974 2.09612 2.09731 1.93877 1.93871 1.83148 1.91868 1.91721 1.91731 3.14589 3.17416 3.13899 -0.00203 1.07502 -1.06642 -3.13733 2.17821 -0.97107 -1.96709 1.16681 0.08456 -3.06472 1.63712 -1.47029 -0.50795 2.66783 -2.56091 0.61487 3.14017 0.01550 0.00624 -3.11842 -3.13973 -0.00336 -0.00577 3.13060 -3.08361 0.05475 0.02278 -3.12204 -3.14009 0.01657 0.00475 -3.12178 3.13740 -0.00116 -0.00723 3.13739 -0.00124 -3.13698 3.12348 -0.01226 0.00032 3.13934 -3.13601 0.00301 0.00084 -3.13799 3.12775 -0.01108 0.00402 -3.13661 -3.14068 0.00187 3.13797 -0.00630 -0.00417 3.13474 -3.14043 0.00018 0.00177 -3.14080 -0.00423 -3.14013 3.13149 -0.00441 0.00470 3.14059 -3.13432 0.00157 0.00003 0.00002 -0.00001 -0.00005 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0.00000 -0.00002 -0.00011 -0.00013 0.00003 -0.00007 0.00004 -0.00005 0.00007 0.00008 -0.00003 -0.00002 0.00007 0.00016 -0.00002 0.00007 -0.00013 -0.00014 -0.00003 -0.00004 0.00001 0.00003 0.00005 0.00006 -0.00001 -0.00003 0.00001 0.00000 2.38822 2.63222 2.77714 2.25289 2.91866 2.95740 2.78997 2.08943 2.67399 2.67757 2.81286 2.69472 2.68765 2.67046 2.07394 2.66741 2.07115 2.64849 2.06729 2.65407 2.06936 2.68433 2.68622 2.06686 2.06683 2.67098 2.07026 2.67364 2.07010 2.07023 2.09067 2.09065 2.07707 2.06137 1.91813 1.93919 1.89848 1.92675 1.91251 1.86782 2.10053 2.09450 2.08813 2.08131 2.13052 2.07083 2.16532 2.05318 2.06468 2.09903 2.09496 2.08907 2.09458 2.08803 2.10057 2.10994 2.10899 2.06416 2.12100 2.05747 2.10471 2.01203 2.17470 2.09646 2.09325 2.12173 2.06821 2.08102 2.08826 2.11391 2.09522 2.09133 2.09662 2.09964 2.08893 2.09461 2.08975 2.09612 2.09730 1.93878 1.93877 1.83140 1.91864 1.91723 1.91734 3.14595 3.17421 3.13919 -0.00172 1.07479 -1.06666 -3.13759 2.17723 -0.97188 -1.96826 1.16581 0.08344 -3.06567 1.63691 -1.47048 -0.50813 2.66767 -2.56104 0.61476 3.14033 0.01572 0.00623 -3.11838 -3.13989 -0.00341 -0.00576 3.13072 -3.08402 0.05438 0.02235 -3.12244 -3.14004 0.01660 0.00477 -3.12178 3.13730 -0.00116 -0.00730 3.13742 -0.00124 -3.13702 3.12343 -0.01235 0.00032 3.13932 -3.13612 0.00288 0.00087 -3.13805 3.12779 -0.01113 0.00409 -3.13653 -3.14071 0.00186 3.13804 -0.00614 -0.00419 3.13481 -3.14056 0.00004 0.00174 -3.14084 -0.00422 -3.14010 3.13154 -0.00435 0.00468 3.14056 -3.13431 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.002588 0.000736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.982166e-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 R32 R33 1 2 2 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 19 19 19 6 12 19 18 5 6 18 20 8 9 7 10 11 15 21 16 22 13 23 14 24 13 14 25 26 17 27 17 28 29 30 31 32 1.2638 1.3929 1.4696 1.1922 1.5445 1.5649 1.4764 1.1057 1.415 1.4169 1.4886 1.426 1.4222 1.4131 1.0975 1.4115 1.096 1.4015 1.094 1.4045 1.0951 1.4205 1.4215 1.0937 1.0937 1.4134 1.0955 1.4148 1.0955 1.0955 1.1063 1.1063 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 5 5 5 6 6 18 4 4 8 1 1 4 6 6 10 5 5 15 5 5 16 7 7 13 7 7 14 2 2 13 10 10 12 11 11 12 8 8 17 9 9 17 15 15 16 2 2 2 30 30 31 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 19 19 19 19 6 18 20 18 20 20 8 9 9 4 7 7 10 11 11 15 21 21 16 22 22 13 23 23 14 24 24 13 14 14 12 25 25 12 26 26 17 27 27 17 28 28 16 29 29 30 31 32 31 32 32 118.1143 109.9081 111.1008 108.7715 110.403 109.5703 107.0211 120.3538 120.0049 119.6398 119.2621 122.0729 118.6347 124.0588 117.6415 118.2994 120.2656 120.0301 119.6972 120.0123 119.6374 120.3497 120.8911 120.8311 118.2724 121.5217 117.8886 120.5895 115.2814 124.6015 120.1171 119.9338 121.5676 118.4985 119.2357 119.6483 121.116 120.0485 119.8239 120.1267 120.2991 119.6873 120.0134 119.7333 120.0991 120.1668 111.0834 111.0798 104.936 109.932 109.8483 109.8536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 3 18 4 28 -1 180.2465 -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 19 19 12 12 12 6 6 18 18 20 20 5 5 18 18 20 20 4 4 9 9 4 4 8 8 1 1 4 4 6 6 11 11 6 6 10 10 5 5 21 21 5 5 22 22 7 7 23 23 7 7 24 24 2 2 14 14 2 2 13 13 8 8 27 27 9 9 28 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 12 12 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 13 14 30 31 32 8 9 8 9 8 9 1 7 1 7 1 7 15 21 15 21 16 22 16 22 10 11 10 11 13 23 13 23 14 24 14 24 17 27 17 27 17 28 17 28 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 16 29 16 29 15 29 15 179.8507 -0.1162 61.5944 -61.1013 -179.7557 124.8024 -55.6385 -112.706 66.8531 4.8452 -175.5957 93.7999 -84.2412 -29.1036 152.8553 -146.7295 35.2294 179.9184 0.8882 0.3577 -178.6725 -179.8931 -0.1923 -0.3308 179.3699 -176.6781 3.1369 1.3051 -178.8799 -179.9139 0.9491 0.2722 -178.8647 179.7596 -0.0667 -0.4145 179.7592 -0.0711 -179.736 178.9623 -0.7026 0.0182 179.8712 -179.6804 0.1726 0.0483 -179.7933 179.2068 -0.6348 0.2304 -179.7144 -179.9479 0.1073 179.7924 -0.3612 -0.2391 179.6073 -179.9334 0.0106 0.1012 -179.9548 -0.2425 -179.9163 179.4214 -0.2524 0.2691 179.9427 -179.5834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,17,15,16,8,9,10,11,13,14,18,5,7,12,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.1,18.1/rA:32O1ON1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s5;s7;s7;s2;s10s12;s11s12;s8;s9;s15s16;s3s4;s2;s4;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.357192 0.000000 3.531867 8.757919 0.000000 2.403781 6.479023 2.613124 0.000000 3.198486 7.004130 3.443924 1.516107 0.000000 1.208691 5.626611 3.488032 1.551498 2.509409 0.000000 2.365725 4.146406 4.792022 2.577786 3.372477 1.480283 0.000000 4.513979 7.177655 4.372431 2.525350 1.401726 3.648967 4.142925 0.000000 3.205486 7.701350 3.905409 2.528638 1.402495 2.991760 4.006792 2.430230 0.000000 3.594305 3.598105 5.532385 3.019700 3.413475 2.535836 1.409097 3.701918 4.248530 0.000000 2.852651 3.696488 5.648394 3.805022 4.716900 2.470410 1.406118 5.548058 5.197678 2.432891 0.000000 4.997331 1.368465 7.439998 5.179861 5.775417 4.263374 2.784207 6.098960 6.456896 2.410521 2.401960 0.000000 4.758287 2.316257 6.838929 4.380242 4.752565 3.799902 2.427727 4.861439 5.551180 1.386070 2.808621 1.414588 0.000000 4.230996 2.465425 6.940295 4.968053 5.779770 3.766208 2.436830 6.402757 6.326073 2.819562 1.394059 1.402985 2.460828 0.000000 5.521466 8.004924 5.456047 3.809668 2.421097 4.786887 5.248005 1.398091 2.798740 4.697282 6.630357 7.017122 5.726950 7.420205 0.000000 4.518458 8.475677 5.090303 3.811525 2.421877 4.308280 5.141146 2.800653 1.396753 5.137364 6.340531 7.328874 6.320728 7.353815 2.421794 0.000000 5.525403 8.615055 5.761624 4.313146 2.797041 5.054986 5.672893 2.424800 2.423265 5.329651 6.977114 7.582051 6.398851 7.848614 1.398408 1.398996 0.000000 2.787503 7.724091 1.154542 1.458721 2.439939 2.477399 3.747257 3.440608 3.102511 4.407550 4.740421 6.406791 5.735912 6.005074 4.623651 4.378345 5.006812 0.000000 7.081327 1.450802 9.657891 7.543778 8.190406 6.523776 5.079552 8.493084 8.810446 4.825564 4.266871 2.420029 3.665212 2.875762 9.356479 9.643996 9.897605 8.688417 0.000000 3.248897 6.061764 3.133286 1.128364 2.179215 2.190301 2.647140 2.612170 3.454664 2.747181 3.866448 4.851324 3.972586 4.828620 4.006432 4.597999 4.818637 2.093739 7.182453 0.000000 4.970097 6.936806 4.549739 2.736619 2.168805 3.951014 4.235450 1.088344 3.420089 3.625419 5.616500 5.936248 4.658703 6.354379 2.155287 3.888875 3.407889 3.638103 8.280617 2.353853 0.000000 2.575427 7.858724 3.712068 2.731011 2.166173 2.783680 3.979353 3.420068 1.093556 4.556080 4.967056 6.560488 5.859327 6.199496 3.892273 2.165010 3.415886 3.041294 8.835642 3.815605 4.323395 0.000000 3.901687 4.460323 5.305129 2.717453 2.733282 2.772949 2.173464 2.719290 3.704681 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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 1.13245 0.85919 0.97376 0.84819 1.31284 0.99483 1.09742 0.40772 0.30855 0.21552 1.13229 0.85937 0.94511 0.88937 0.97081 1.23327 1.24645 0.12882 0.41505 0.42687 1.16036 0.82965 0.94844 0.72666 0.94517 0.97517 0.82513 0.18114 0.17328 0.20231 1.17420 0.81392 0.72116 0.69733 0.88127 0.87154 0.93558 0.09633 0.04696 0.16358 1.17436 0.81395 0.75494 0.36787 0.81231 0.85818 0.93108 0.12023 -0.07808 -0.24251 1.17454 0.81367 0.78844 0.36855 0.92237 0.72379 0.85336 0.07773 0.16841 0.05034 1.17427 0.81388 0.75073 0.43455 0.90411 0.87374 0.86470 -0.09615 -0.06440 0.01601 1.17435 0.81403 0.75222 0.53399 0.81064 0.89874 0.92442 0.23035 0.11001 0.19989 1.17435 0.81400 0.75240 0.55328 0.79616 0.90871 0.92792 0.16317 0.11309 0.16343 1.17436 0.81392 0.75422 0.55387 0.94980 0.85910 0.81860 0.10054 0.12769 0.17076 1.17438 0.81394 0.75376 0.57004 0.92041 0.86574 0.82709 0.05312 0.20375 0.19038 1.17446 0.81396 0.78241 0.29677 0.80778 0.87574 0.85832 -0.07021 0.04523 0.07704 1.17431 0.81404 0.74875 0.54727 0.91522 0.87786 0.84992 0.04460 0.20614 0.21296 1.17427 0.81408 0.74495 0.53002 0.94500 0.86423 0.85270 0.10540 0.15469 0.18677 1.17439 0.81412 0.75603 0.51711 0.79309 0.89904 0.92943 0.17038 0.10152 0.07197 1.17439 0.81409 0.75647 0.52150 0.79372 0.89172 0.93477 0.19836 0.02529 0.11619 1.17439 0.81413 0.75641 0.52718 0.79817 0.91114 0.90987 0.21468 0.15318 -0.01635 1.17456 0.81360 0.77672 0.31259 0.86870 0.88456 0.79970 0.18222 0.16520 0.21763 1.17432 0.81428 0.75205 0.68470 0.76543 0.94043 0.94621 0.10811 0.17682 0.17689 0.49811 0.23353 0.51985 0.23040 0.51283 0.20881 0.51770 0.22204 0.51141 0.21945 0.51296 0.22401 0.51785 0.22751 0.51874 0.24680 0.51783 0.24660 0.51843 0.24455 0.51622 0.25492 0.51614 0.25443 0.51312 0.23733 5.8602 -3.9411 1.4875 7.2171 -93.5273 -116.4455 -108.1711 23.4864 -3.9666 0.4624 12.5207 -10.3975 -2.1232 23.4864 -3.9666 0.4624 202.8354 -19.1528 43.0049 12.0571 -29.3959 -23.4479 -21.0324 -3.1599 17.1951 -9.4232 -5106.9685 -1667.0062 -622.9131 54.8063 -100.5849 -20.3167 95.3949 -73.9808 124.6736 -1325.8647 -1079.7694 -355.9843 42.5578 -30.9331 -47.6389 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,15,16,8,9,10,11,13,14,18,5,7,12,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.1,18.1/rA:32O1ON1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s5;s7;s7;s2;s10s12;s11s12;s8;s9;s15s16;s3s4;s2;s4;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.459067 0.000000 3.537642 9.033538 0.000000 2.445285 6.640644 2.668300 0.000000 3.297435 7.051639 3.527510 1.544538 0.000000 1.263764 5.720160 3.546864 1.564905 2.545702 0.000000 2.410568 4.232083 4.917031 2.626312 3.361366 1.488586 0.000000 4.612710 7.180690 4.504206 2.568420 1.415022 3.674875 4.109064 0.000000 3.344181 7.708671 3.957225 2.565552 1.416916 3.064993 4.003055 2.448067 0.000000 3.717492 3.672952 5.562864 3.043353 3.539554 2.574291 1.425994 3.779211 4.478914 0.000000 2.826513 3.745373 5.931745 3.915946 4.616251 2.490589 1.422227 5.433098 4.987392 2.445228 0.000000 5.079029 1.392891 7.677874 5.304046 5.782534 4.329426 2.842476 6.058853 6.432116 2.443154 2.437920 0.000000 4.869809 2.376557 6.936714 4.444773 4.843807 3.848314 2.459642 4.905697 5.708028 1.401513 2.820232 1.420519 0.000000 4.230874 2.491893 7.242499 5.092178 5.689825 3.799496 2.466584 6.283141 6.124230 2.833178 1.404500 1.421496 2.462708 0.000000 5.651932 7.933179 5.598362 3.869715 2.452532 4.836239 5.207163 1.413140 2.828019 4.845728 6.417869 6.912337 5.802926 7.182200 0.000000 4.672617 8.412463 5.165981 3.864673 2.449676 4.388325 5.121691 2.822765 1.411550 5.406704 6.043539 7.239982 6.493190 7.042079 2.446064 0.000000 5.678799 8.517191 5.881075 4.378617 2.834082 5.127398 5.639802 2.448490 2.451405 5.565313 6.686420 7.459417 6.537065 7.526727 1.413442 1.414838 0.000000 2.782092 7.938408 1.192186 1.476406 2.491442 2.497926 3.826250 3.532285 3.135002 4.414256 4.944634 6.584312 5.802487 6.223363 4.727625 4.435813 5.097837 0.000000 7.124007 1.469614 9.993180 7.712725 8.169178 6.596222 5.151635 8.436845 8.679446 4.896855 4.298702 2.455431 3.729227 2.895388 9.167221 9.389670 9.619314 8.941102 0.000000 3.277080 6.335465 3.164884 1.105666 2.169604 2.197857 2.753888 2.622939 3.459667 2.709254 4.133561 5.081155 4.043457 5.120256 4.033379 4.618240 4.850086 2.087575 7.519112 0.000000 5.044040 6.976201 4.695553 2.771384 2.182013 3.955830 4.204764 1.097495 3.444030 3.591758 5.592284 5.927060 4.637799 6.330351 2.176730 3.920131 3.440689 3.736503 8.318704 2.364306 0.000000 2.726704 7.900741 3.717937 2.758280 2.178255 2.875217 4.004877 3.439738 1.096012 4.800857 4.783257 6.575172 6.040449 6.032779 3.924007 2.181081 3.446063 3.038623 8.736974 3.817845 4.347818 0.000000 4.089838 4.524104 5.217999 2.694547 3.041298 2.835661 2.197559 2.979439 4.209879 1.093973 3.447202 3.424139 2.147901 3.926853 4.111791 5.071875 5.034760 4.071127 5.844772 2.112365 2.592517 4.726624 0.000000 2.457139 4.657880 5.843365 4.206610 4.952168 2.648394 2.163067 5.972228 5.091543 3.429032 1.095057 3.438068 3.915047 2.176489 6.936385 6.192949 7.033790 4.989421 4.973876 4.632091 6.253113 4.653177 4.344573 0.000000 5.852225 2.554717 7.602183 5.098844 5.369876 4.752390 3.459791 5.148465 6.332627 2.182992 3.913621 2.167203 1.093739 3.442677 5.943472 6.992076 6.820961 6.468713 4.022190 4.538022 4.720656 6.803164 2.492488 5.008557 0.000000 4.865537 2.785615 8.057206 6.048903 6.653316 4.655862 3.450999 7.311834 6.960671 3.926843 2.165323 2.196305 3.460472 1.093723 8.166869 7.852797 8.414780 7.095697 2.593430 6.144033 7.405257 6.762789 5.020560 2.502808 4.352009 0.000000 6.654443 8.285636 6.454183 4.743703 3.443158 5.753688 5.976691 2.176483 3.923536 5.396016 7.199638 7.389477 6.198664 7.834452 1.095540 3.440593 2.180009 5.608733 9.580314 4.712177 2.501738 5.019505 4.570579 7.812446 6.148276 8.838493 0.000000 5.130645 9.086266 5.780582 4.737847 3.440472 5.076550 5.844239 3.918206 2.173508 6.272086 6.598809 7.926941 7.314532 7.604610 3.439532 1.095452 2.179977 5.169964 9.954908 5.586835 5.015545 2.507887 6.046754 6.609756 7.867691 8.316744 4.347360 0.000000 6.694502 9.256300 6.888193 5.474141 3.929607 6.184967 6.636558 3.441603 3.443853 6.512520 7.619898 8.278914 7.382104 8.387407 2.179700 2.181683 1.095525 6.159276 10.335393 5.924765 4.345225 4.351398 5.990147 7.964133 7.594600 9.240214 2.512715 2.513309 0.000000 7.012157 2.133895 9.873734 7.783655 8.428363 6.587462 5.207841 8.819725 8.959556 5.131469 4.229511 2.781859 4.101347 2.886022 9.673324 9.799628 10.134292 8.893959 1.106341 7.591745 8.678756 8.915489 6.123348 4.774855 4.522427 2.393320 10.153256 10.365663 10.920705 0.000000 6.994380 2.133843 10.085037 7.789134 8.119823 6.585383 5.204899 8.460574 8.454886 5.128122 4.224222 2.778354 4.097601 2.880730 9.089369 9.083048 9.384618 9.025886 1.106331 7.743060 8.483359 8.459242 6.115883 4.768935 4.517374 2.388131 9.555772 9.543869 10.047211 1.811762 0.000000 8.179552 2.049528 10.957381 8.628341 9.036040 7.592205 6.124132 9.184071 9.590385 5.708678 5.361189 3.324346 4.425381 3.964793 9.857343 10.235682 10.362185 9.890017 1.099151 8.359849 9.003377 9.713323 6.573209 6.068229 4.475415 3.687702 10.176451 10.818858 11.028990 1.804962 1.805012 0.000000 0.6254293 0.2030612 0.1745709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8664 LenP2D= 28329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.38D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.290708728299 -821.268897596525 0.021811131774 -821.464832224688 -0.195934628163 -821.535651489176 -0.070819264488 -821.566289890495 -0.030638401319 -821.570456747011 -0.004166856517 -821.571014334090 -0.000557587078 -821.571034251536 -0.000019917446 -821.571041626144 -0.000007374608 -821.571014207538 0.000027418605 -821.571014141265 0.000000066274 -821.571014517046 -0.000000375781 -821.571014602405 -0.000000085359 -821.571014622326 -0.000000019921 -821.571014624354 -0.000000002028 -821.571014624410 -0.000000000056 -821.571014624439 -0.000000000028 -821.571014624443 -0.000000000004 -821.571014624 18 8.184531625513e+02 -4.463444596734e+03 1.548425718584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30558227e+00 -1.55053890e+00 5.85232599e-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 8 8 7 6 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 1 1 1 -0.015633504 0.033073182 -0.069115619 0.007663055 -0.006365230 0.005522575 -0.057486443 0.064336187 -0.003938667 0.008015811 0.003847633 0.017976134 0.001732618 0.000242125 0.003603257 0.015429625 -0.023923536 0.059619323 -0.004255651 0.002334644 -0.004819489 0.001141483 -0.000490389 0.003919677 0.000533438 0.006046833 -0.008380387 -0.009537536 -0.003528947 0.008796874 -0.001594523 0.007063394 -0.008569018 -0.005162011 -0.009286883 0.008275940 -0.000539065 0.000263065 -0.001028899 0.003665176 0.002353106 -0.002504232 -0.001210302 -0.006738130 0.008748364 -0.003695018 -0.002239932 -0.009221055 -0.004881061 -0.009657583 -0.001271710 0.051843375 -0.054359912 0.003642113 0.004361134 -0.009829522 0.008497137 -0.006342195 -0.001668700 -0.011721470 0.002313787 0.002486126 0.004831738 0.000189201 0.000989467 -0.000868737 -0.000535225 -0.000826165 0.000266099 -0.001344001 -0.000278163 0.000426781 0.001996940 -0.002293358 0.001499562 0.004673529 0.002697566 -0.001956028 -0.000597297 -0.002695654 0.003378970 -0.001377048 -0.000997625 -0.003353598 -0.002092617 -0.004011209 -0.000384418 0.003312409 0.008012537 -0.000546231 0.003188778 0.001503839 -0.007803036 0.006223139 0.003941234 -0.003521947 0.069115619 0.016424193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -821.585979373675 -821.586057718972 -0.000078345298 -821.586054697656 0.000003021317 -821.586058430095 -0.000003732439 -821.586022376569 0.000036053525 -821.586022569228 -0.000000192659 -821.586022626958 -0.000000057730 -821.586022805584 -0.000000178625 -821.586022866145 -0.000000060561 -821.586022867437 -0.000000001292 -821.586022867611 -0.000000000174 -821.586022867669 -0.000000000058 -821.586022867647 0.000000000022 -821.586022868 13 8.174293057848e+02 -4.431618778653e+03 1.533156664825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85912 0.97661 0.87000 1.31992 0.99065 1.05340 0.43307 0.31500 0.24963 1.13233 0.85935 0.94692 0.89941 0.97118 1.25889 1.19826 0.15608 0.44427 0.38730 1.16045 0.82960 0.95521 0.75215 0.94448 0.93968 0.82030 0.18943 0.18922 0.21727 1.17423 0.81392 0.72074 0.70909 0.86347 0.86689 0.94166 0.09065 0.04974 0.16143 1.17441 0.81399 0.75406 0.38989 0.80068 0.85352 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8.0095 -96.5909 -119.7595 -104.5167 20.6538 -6.7510 1.8294 10.3648 -12.8038 2.4390 20.6538 -6.7510 1.8294 230.8661 -41.7166 25.1417 11.3655 -52.2490 -46.9020 -17.0321 -8.0665 13.4201 -9.0221 -5126.5116 -1725.1233 -658.1087 34.6495 -233.7987 57.9551 72.3799 -100.5047 70.2921 -1370.6160 -1082.5791 -384.9820 33.2476 -35.6990 -27.0986 0 -821.5860229 5.95E-9 2.041E-5 7.7059599,-9.519304,1.8133441,15.3555937,-5.0192391,1.3600824 C01 [X(C16H13N1O2)] 2.4960434 -1.8832394 0.3911955 @ -0.000016458 0.000013138 -0.000019770 0.000026936 -0.000023563 0.000010797 0.000035720 -0.000035024 0.000006964 -0.000076128 -0.000028541 0.000017659 0.000007365 0.000022175 -0.000017757 0.000105408 -0.000042979 0.000034723 -0.000055332 0.000029099 -0.000020285 0.000020148 0.000010014 0.000004670 -0.000017034 -0.000006511 -0.000010431 -0.000014030 0.000008892 -0.000007212 0.000027139 -0.000016549 0.000003543 -0.000038660 0.000024672 -0.000001385 0.000029012 -0.000006161 -0.000006698 -0.000001509 0.000005359 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AuxInfo=1/0/N:19,17,15,16,8,9,10,11,13,14,18,5,7,12,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.1,18.1/rA:32O1ON1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s5;s7;s7;s2;s10s12;s11s12;s8;s9;s15s16;s3s4;s2;s4;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000223512 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,15,16,8,9,10,11,13,14,18,5,7,12,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.1,18.1/rA:32O1ON1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s5;s7;s7;s2;s10s12;s11s12;s8;s9;s15s16;s3s4;s2;s4;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19297.inp" -scrdir="/scratch/" chk=000223512-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 000223512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 14 12 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 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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| 0.000153 0.000037 0.071677 0.022200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.172343e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.4467791675 216 508 216 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,15,16,8,9,10,11,13,14,18,5,7,12,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.1,18.1/rA:32O1ON1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s5;s7;s7;s2;s10s12;s11s12;s8;s9;s15s16;s3s4;s2;s4;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.459067 0.000000 3.537642 9.033538 0.000000 2.445285 6.640643 2.668300 0.000000 3.297435 7.051639 3.527511 1.544538 0.000000 1.263764 5.720159 3.546865 1.564905 2.545702 0.000000 2.410568 4.232083 4.917031 2.626312 3.361367 1.488586 0.000000 4.612710 7.180690 4.504207 2.568420 1.415022 3.674876 4.109064 0.000000 3.344181 7.708671 3.957225 2.565552 1.416916 3.064994 4.003055 2.448068 0.000000 3.717492 3.672952 5.562864 3.043352 3.539555 2.574291 1.425995 3.779211 4.478914 0.000000 2.826513 3.745372 5.931746 3.915946 4.616251 2.490589 1.422227 5.433098 4.987392 2.445228 0.000000 5.079029 1.392890 7.677874 5.304046 5.782535 4.329425 2.842476 6.058853 6.432116 2.443154 2.437920 0.000000 4.869809 2.376557 6.936714 4.444772 4.843807 3.848314 2.459642 4.905696 5.708028 1.401513 2.820231 1.420519 0.000000 4.230875 2.491892 7.242500 5.092178 5.689826 3.799496 2.466585 6.283141 6.124231 2.833178 1.404500 1.421496 2.462707 0.000000 5.651932 7.933178 5.598362 3.869715 2.452532 4.836239 5.207163 1.413140 2.828019 4.845728 6.417869 6.912337 5.802925 7.182200 0.000000 4.672616 8.412464 5.165980 3.864673 2.449676 4.388326 5.121691 2.822765 1.411549 5.406704 6.043540 7.239982 6.493190 7.042080 2.446064 0.000000 5.678799 8.517190 5.881076 4.378617 2.834082 5.127398 5.639802 2.448490 2.451405 5.565313 6.686420 7.459416 6.537065 7.526727 1.413442 1.414839 0.000000 2.782092 7.938408 1.192186 1.476407 2.491441 2.497927 3.826251 3.532285 3.135002 4.414256 4.944634 6.584313 5.802487 6.223364 4.727625 4.435813 5.097836 0.000000 7.124007 1.469614 9.993181 7.712725 8.169179 6.596222 5.151636 8.436845 8.679446 4.896856 4.298702 2.455431 3.729228 2.895387 9.167221 9.389671 9.619314 8.941103 0.000000 3.277081 6.335464 3.164885 1.105667 2.169605 2.197857 2.753888 2.622939 3.459668 2.709254 4.133561 5.081154 4.043456 5.120256 4.033380 4.618240 4.850086 2.087575 7.519112 0.000000 5.044039 6.976200 4.695553 2.771383 2.182012 3.955829 4.204763 1.097495 3.444030 3.591757 5.592283 5.927060 4.637799 6.330351 2.176731 3.920131 3.440689 3.736502 8.318703 2.364305 0.000000 2.726704 7.900741 3.717937 2.758281 2.178256 2.875217 4.004877 3.439739 1.096012 4.800857 4.783257 6.575172 6.040449 6.032779 3.924007 2.181081 3.446064 3.038623 8.736974 3.817846 4.347818 0.000000 4.089838 4.524104 5.218000 2.694547 3.041298 2.835661 2.197558 2.979439 4.209880 1.093973 3.447202 3.424139 2.147901 3.926853 4.111790 5.071875 5.034760 4.071127 5.844772 2.112365 2.592516 4.726624 0.000000 2.457139 4.657879 5.843365 4.206609 4.952168 2.648394 2.163066 5.972228 5.091543 3.429031 1.095057 3.438068 3.915046 2.176490 6.936384 6.192949 7.033790 4.989421 4.973876 4.632091 6.253112 4.653176 4.344573 0.000000 5.852225 2.554717 7.602183 5.098843 5.369876 4.752389 3.459791 5.148464 6.332627 2.182991 3.913620 2.167203 1.093739 3.442676 5.943471 6.992076 6.820960 6.468712 4.022191 4.538021 4.720655 6.803163 2.492488 5.008556 0.000000 4.865537 2.785614 8.057206 6.048902 6.653316 4.655862 3.450999 7.311833 6.960671 3.926842 2.165323 2.196305 3.460472 1.093723 8.166869 7.852797 8.414780 7.095697 2.593430 6.144032 7.405256 6.762788 5.020559 2.502808 4.352008 0.000000 6.654443 8.285636 6.454183 4.743702 3.443158 5.753688 5.976691 2.176483 3.923536 5.396016 7.199637 7.389477 6.198664 7.834452 1.095540 3.440594 2.180008 5.608732 9.580315 4.712177 2.501738 5.019505 4.570579 7.812445 6.148275 8.838492 0.000000 5.130645 9.086266 5.780583 4.737847 3.440472 5.076551 5.844239 3.918206 2.173508 6.272086 6.598808 7.926941 7.314532 7.604611 3.439532 1.095452 2.179977 5.169964 9.954908 5.586836 5.015544 2.507888 6.046754 6.609755 7.867690 8.316744 4.347360 0.000000 6.694502 9.256300 6.888193 5.474141 3.929607 6.184968 6.636558 3.441603 3.443853 6.512520 7.619898 8.278914 7.382104 8.387407 2.179700 2.181683 1.095525 6.159275 10.335393 5.924766 4.345225 4.351399 5.990147 7.964133 7.594600 9.240214 2.512716 2.513309 0.000000 7.012158 2.133895 9.873734 7.783655 8.428363 6.587462 5.207841 8.819724 8.959556 5.131469 4.229511 2.781859 4.101347 2.886022 9.673324 9.799628 10.134292 8.893959 1.106341 7.591744 8.678756 8.915488 6.123348 4.774855 4.522427 2.393320 10.153256 10.365663 10.920706 0.000000 6.994380 2.133842 10.085037 7.789133 8.119822 6.585382 5.204898 8.460574 8.454886 5.128122 4.224221 2.778354 4.097601 2.880729 9.089369 9.083048 9.384617 9.025885 1.106330 7.743059 8.483358 8.459241 6.115882 4.768934 4.517373 2.388130 9.555772 9.543868 10.047211 1.811761 0.000000 8.179552 2.049529 10.957381 8.628341 9.036041 7.592205 6.124132 9.184071 9.590385 5.708678 5.361189 3.324346 4.425381 3.964793 9.857343 10.235682 10.362185 9.890017 1.099151 8.359849 9.003377 9.713323 6.573208 6.068229 4.475415 3.687702 10.176451 10.818858 11.028990 1.804962 1.805013 0.000000 C16H13NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,17,15,16,8,9,10,11,13,14,18,5,7,12,4,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.1,18.1/rA:32O1ON1CC3C3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s5;s5;s7;s7;s2;s10s12;s11s12;s8;s9;s15s16;s3s4;s2;s4;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6254293 0.2030612 0.1745709 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= 9870 NPrTT= 51159 LenC2= 8664 LenP2D= 28329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.38D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.313732832531 -821.391193500339 -0.077460667808 -821.443816913582 -0.052623413243 -821.060930494935 0.382886418647 -821.560922335161 -0.499991840225 -821.583526896337 -0.022604561176 -821.585667775666 -0.002140879329 -821.585796712045 -0.000128936379 -821.585810368358 -0.000013656314 -821.585814365581 -0.000003997223 -821.585993291413 -0.000178925831 -821.585993414358 -0.000000122945 -821.585993520851 -0.000000106494 -821.585993648330 -0.000000127478 -821.585993677661 -0.000000029331 -821.585993679475 -0.000000001814 -821.585993679629 -0.000000000154 -821.585993679661 -0.000000000031 -821.585993679656 0.000000000005 -821.585993680 19 8.174295645491e+02 -4.431619271540e+03 1.533156934144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753413. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 5.43D+02 1.81D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 1.84D+02 2.54D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 9.40D-01 9.18D-02. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 6.59D-04 2.66D-03. 78 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 1.02D-07 2.37D-05. 12 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 6.55D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 1.65D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 477 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.520 13.151 175.102 4.790 17.993 142.355 410.479 65.184 363.613 31.384 81.460 304.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2136.900S Sun Dec 3 11:46:50 2017 -18.81930 -18.76537 -14.00913 -10.00613 -9.99381 -9.97037 -9.96430 -9.94454 -9.93927 -9.93590 -9.93322 -9.93043 -9.93011 -9.92686 -9.92210 -9.91952 -9.91800 -9.91726 -9.91555 -0.99555 -0.96368 -0.83206 -0.80224 -0.79496 -0.74460 -0.71549 -0.70402 -0.68760 -0.66890 -0.65861 -0.58543 -0.57530 -0.56167 -0.55029 -0.52719 -0.50040 -0.48409 -0.46824 -0.45880 -0.43937 -0.43448 -0.42992 -0.42080 -0.40494 -0.39969 -0.39604 -0.38965 -0.38619 -0.38022 -0.36817 -0.35652 -0.34594 -0.33817 -0.33142 -0.32341 -0.31399 -0.30110 -0.29664 -0.29493 -0.28713 -0.28536 -0.25330 -0.24031 -0.23753 -0.21937 -0.21468 -0.10621 -0.06139 -0.05340 -0.05068 -0.01918 -0.00694 0.00385 0.02295 0.06384 0.07449 0.07746 0.08337 0.08991 0.09428 0.11441 0.11917 0.12467 0.13320 0.13572 0.14012 0.14847 0.15123 0.15385 0.15886 0.16850 0.17918 0.18590 0.19117 0.20509 0.21280 0.21464 0.21849 0.22619 0.23579 0.25471 0.26240 0.26394 0.27236 0.27484 0.27817 0.28434 0.28579 0.29274 0.30494 0.31129 0.31550 0.32019 0.32850 0.34040 0.34921 0.35169 0.35458 0.36010 0.36435 0.37180 0.37289 0.38348 0.38722 0.38966 0.39152 0.40013 0.40806 0.40833 0.41500 0.41895 0.43213 0.44351 0.45116 0.46018 0.47578 0.47995 0.48846 0.49754 0.50723 0.51859 0.53320 0.54297 0.57015 0.57759 0.59821 0.60495 0.60843 0.61818 0.63345 0.64133 0.65157 0.65745 0.67477 0.67898 0.71151 0.72350 0.74378 0.75473 0.76251 0.78987 0.80759 0.81303 0.84192 0.85483 0.85660 0.89460 0.90102 0.90269 0.92284 0.93668 0.95496 0.97791 0.98866 0.99247 1.02369 1.02890 1.03618 1.05071 1.06213 1.08847 1.09433 1.10854 1.14726 1.16363 1.17917 1.21971 1.26075 1.28784 1.31645 1.33554 1.35777 1.38914 1.46642 1.49923 1.71402 1.75806 22.25027 22.33639 22.48746 22.49300 22.51048 22.54426 22.54958 22.56730 22.57657 22.63598 22.65913 22.66822 22.68322 22.70827 22.76501 22.76842 31.49315 41.53115 41.55296 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 O O N C 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 H H H -0.199898 -0.253981 0.002165 -0.392049 0.495682 0.091659 0.327612 -0.427446 -0.366057 -0.304059 -0.353776 0.334252 -0.378945 -0.358281 -0.223514 -0.219276 -0.239591 -0.171436 -0.536274 0.256474 0.227136 0.271471 0.227521 0.278851 0.257345 0.249112 0.230556 0.231523 0.233149 0.229132 0.228926 0.252018 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 O O N C C C C C C C C C C C C C C C C -0.199898 -0.253981 0.002165 -0.135574 0.495682 0.091659 0.327612 -0.200311 -0.094586 -0.076538 -0.074925 0.334252 -0.121601 -0.109169 0.007043 0.012247 -0.006442 -0.171436 0.173802 0.00000 -2.35611238e+00 -2.09058261e+00 9.09316206e-02 2.42520249e+02 1.31505888e+01 1.75101552e+02 4.79047680e+00 1.79931490e+01 1.42354844e+02 -9.2273 -3.9976 0.0003 0.0006 0.0006 5.8937 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