Gaussian 09 GINC-KIMIK2028 CBGUSER 000026321 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:15,12,13,11,10,7,5,14,6,9,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s6;s4s7;s8;s9s10;s3;s3;s2s4;s14;s5;s5;s7;s10;s11;s12;s12;s12;s13;s13;s13;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4461.inp" -scrdir="/scratch/" chk=000026321.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000026321 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 15 15 15 8 28 14 5 12 13 9 14 27 6 16 17 7 8 9 18 10 11 11 19 20 21 22 23 24 25 26 15 29 30 31 1.3625 0.9727 1.2264 1.4625 1.4625 1.4624 1.3951 1.3897 1.0176 1.5057 1.0979 1.0998 1.3886 1.3884 1.3948 1.0873 1.3949 1.3949 1.3948 1.0869 1.0798 1.0941 1.0962 1.0974 1.0957 1.0961 1.0958 1.5087 1.0937 1.0935 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 12 9 9 14 3 3 3 6 6 16 5 5 7 6 6 9 1 1 6 4 4 7 8 8 11 9 9 10 3 3 3 21 21 22 3 3 3 24 24 25 2 2 4 14 14 14 29 29 30 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 28 12 13 13 14 27 27 6 16 17 16 17 17 7 8 8 9 18 18 6 10 10 7 11 11 11 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 15 15 29 30 31 30 31 31 109.0541 110.4555 110.4621 110.4553 126.0446 116.0935 117.8619 111.8731 110.0882 111.1658 109.1203 109.3698 104.9805 118.8361 120.2542 120.9097 119.551 120.6829 119.759 121.2012 119.253 119.5458 120.0068 120.004 119.9891 119.9975 120.6947 119.3078 120.0068 125.0479 114.9453 112.2441 112.769 109.9445 109.8911 104.4286 107.1103 110.6229 112.2078 110.5958 108.3519 106.4958 108.3615 128.5629 120.5467 110.8902 109.8419 109.7896 109.8905 108.888 109.5644 108.8438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 14 14 27 27 9 9 27 27 3 3 16 16 17 17 5 5 8 8 5 5 7 7 6 6 18 18 1 1 6 6 4 4 7 7 8 8 19 19 2 2 2 4 4 4 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 8 8 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 6 10 6 16 17 6 16 17 21 22 23 21 22 23 24 25 26 24 25 26 7 11 7 11 2 15 2 15 7 8 7 8 7 8 9 18 9 18 1 10 1 10 4 11 4 11 11 19 11 19 10 20 10 20 9 20 9 20 29 30 31 29 30 31 179.9899 -0.012 -59.9968 178.4936 62.5972 177.5037 55.9941 -59.9023 71.8317 -52.9408 -172.3959 -165.6648 69.5627 -49.8924 -176.9557 61.9129 -59.2117 60.5446 -60.5868 178.2887 179.9139 0.0005 -0.0577 -179.9711 0.1253 179.9968 -179.9035 -0.0321 89.9942 -89.9537 -147.9399 32.1121 -33.6171 146.4349 -179.9582 1.0096 -0.0106 -179.0428 -0.0373 179.9646 -179.9842 0.0177 -179.9125 0.001 -0.8712 179.0423 179.9866 -0.0022 -0.0152 179.9959 179.9148 -0.0833 0.0013 -179.9967 0.0059 -179.9959 179.9949 -0.0069 118.9226 -0.7861 -120.4706 -60.9607 179.3306 59.6461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6807 LenP2D= 22600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.64D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00615 0.00765 0.00831 0.00877 0.01608 0.01746 0.01779 0.01822 0.01962 0.02034 0.02156 0.02157 0.02160 0.02174 0.02197 0.02211 0.02230 0.02262 0.03739 0.05396 0.06601 0.07024 0.07082 0.07112 0.07455 0.07531 0.07544 0.09953 0.13307 0.14308 0.15841 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16039 0.16220 0.16299 0.16503 0.18069 0.19306 0.22384 0.22755 0.23139 0.23492 0.24031 0.24946 0.24978 0.25083 0.25606 0.30938 0.31767 0.33595 0.33910 0.33969 0.34000 0.34108 0.34151 0.34156 0.34372 0.34403 0.34410 0.34502 0.35114 0.35158 0.35668 0.36423 0.36686 0.38287 0.39380 0.42235 0.43432 0.44770 0.45831 0.46536 0.46676 0.47032 0.49203 0.52195 0.52918 0.58027 0.87906 RFO step: Lambda=-7.73095039D-07. 1 2 3 0.00194485 0.00000368 0.00000000 0.00000329 0.00000088 0.00000088 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 A52 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 2.66085 1.86904 2.39497 2.80747 2.78176 2.78549 2.69821 2.63612 1.93287 2.87069 2.08720 2.12096 2.66378 2.68569 2.68486 2.07743 2.67063 2.67902 2.66492 2.07519 2.06145 2.08516 2.12183 2.08771 2.08815 2.11887 2.08694 2.89187 2.09015 2.07725 2.09008 1.92735 1.97800 1.96001 1.96970 2.24697 2.00964 2.02657 1.96609 1.86907 1.94415 1.90051 1.90378 1.87748 2.11886 2.10728 2.05705 2.13252 2.06163 2.08904 2.04453 2.13511 2.10328 2.05247 2.15083 2.07989 2.11332 2.09380 2.07604 2.08005 2.08690 2.11620 1.91840 1.97678 1.91248 1.88637 1.88335 1.88388 1.91192 1.98412 1.91233 1.87969 1.88519 1.88790 2.15908 2.13883 1.98527 1.94336 1.89299 1.94648 1.89597 1.88678 1.89720 3.12143 -0.04471 -1.20523 2.98896 0.94056 2.82034 0.73135 -1.31705 0.99718 -1.11469 3.06404 -3.03333 1.13799 -0.96646 -3.06122 1.11836 -0.99608 0.96005 -1.14356 3.02519 3.13020 -0.00965 -0.00914 3.13419 0.00088 3.14026 3.14020 -0.00361 1.74804 -1.39769 -2.46445 0.67301 -0.42016 2.71729 -3.12339 0.01754 0.02223 -3.12003 -0.04326 3.12241 3.09434 -0.02318 3.13695 -0.00631 -0.00396 3.13596 -3.10763 0.02669 0.00860 -3.14026 3.13083 -0.00185 -0.00900 3.14151 0.00784 3.14036 -3.12656 0.00596 2.05584 -0.02943 -2.11811 -1.08356 3.11435 1.02567 -0.00015 0.00006 -0.00013 -0.00011 0.00002 0.00006 0.00004 0.00027 0.00001 0.00009 0.00002 0.00012 0.00004 0.00017 0.00003 0.00003 0.00009 0.00005 0.00003 0.00004 0.00000 0.00003 0.00005 0.00001 0.00002 0.00008 0.00003 0.00015 0.00001 0.00005 0.00000 0.00007 0.00000 0.00002 0.00001 0.00006 0.00001 -0.00007 0.00003 -0.00001 0.00002 -0.00002 -0.00005 0.00003 0.00006 -0.00006 0.00000 0.00005 -0.00006 0.00000 -0.00002 0.00010 -0.00008 -0.00005 0.00010 -0.00004 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00006 0.00000 -0.00006 0.00002 0.00009 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00010 -0.00009 -0.00006 -0.00001 -0.00002 0.00002 0.00005 0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00005 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00041 0.00000 -0.00023 -0.00018 0.00021 0.00008 0.00009 0.00038 0.00009 0.00043 0.00018 0.00035 0.00011 0.00013 0.00013 0.00005 0.00058 0.00009 0.00015 0.00013 0.00008 0.00017 0.00001 0.00025 0.00013 0.00023 0.00017 0.00069 0.00014 0.00011 0.00014 0.00020 0.00026 0.00005 0.00013 0.00011 0.00024 -0.00035 0.00021 0.00003 0.00024 -0.00038 0.00012 -0.00026 -0.00004 -0.00025 0.00029 0.00000 -0.00005 0.00005 0.00016 0.00023 -0.00039 0.00006 0.00002 -0.00008 0.00009 0.00012 -0.00021 0.00009 0.00070 -0.00080 0.00002 0.00002 -0.00003 0.00023 -0.00019 -0.00007 0.00003 0.00015 -0.00010 0.00017 -0.00018 -0.00009 0.00003 0.00049 -0.00051 -0.00005 -0.00018 0.00005 0.00002 0.00010 0.00006 -0.00047 -0.00049 0.00015 0.00047 0.00064 -0.00031 0.00001 0.00018 0.00143 0.00111 0.00120 0.00186 0.00153 0.00162 0.00141 0.00107 0.00115 0.00088 0.00054 0.00062 -0.00022 -0.00028 0.00010 0.00004 0.00020 0.00040 -0.00012 0.00008 -0.00041 -0.00055 -0.00049 -0.00063 -0.00095 -0.00109 -0.00004 -0.00035 0.00010 -0.00021 -0.00006 -0.00005 -0.00019 -0.00018 0.00006 0.00012 0.00037 0.00043 0.00007 0.00012 0.00006 0.00011 -0.00018 -0.00006 -0.00024 -0.00013 0.00015 0.00005 0.00011 0.00000 -0.00088 -0.00075 -0.00074 -0.00107 -0.00095 -0.00094 -0.00014 0.00011 -0.00009 -0.00042 -0.00020 -0.00004 -0.00003 0.00036 -0.00005 0.00010 -0.00004 0.00011 -0.00001 0.00028 -0.00001 0.00002 -0.00017 -0.00006 -0.00001 0.00001 -0.00005 -0.00001 0.00011 -0.00014 -0.00001 0.00007 -0.00002 0.00012 -0.00008 0.00007 -0.00010 0.00043 0.00024 0.00095 0.00055 -0.00008 0.00013 -0.00005 -0.00017 0.00009 0.00020 0.00008 -0.00051 0.00034 0.00027 -0.00020 -0.00007 0.00017 -0.00023 0.00006 -0.00012 0.00026 -0.00014 -0.00004 0.00021 -0.00017 0.00014 -0.00016 0.00003 0.00007 -0.00041 0.00034 -0.00042 -0.00004 -0.00029 -0.00008 0.00070 0.00019 -0.00002 0.00011 -0.00019 0.00002 0.00024 -0.00016 -0.00015 0.00016 -0.00001 -0.00049 0.00008 -0.00011 0.00003 0.00030 0.00021 -0.00130 -0.00141 -0.00019 -0.00025 -0.00083 -0.00202 -0.00208 -0.00266 -0.00092 -0.00049 -0.00050 0.00112 0.00156 0.00155 0.00199 0.00189 0.00215 0.00033 0.00023 0.00049 -0.00044 -0.00032 -0.00015 -0.00003 0.00013 -0.00022 -0.00016 -0.00052 0.00026 0.00014 0.00033 0.00021 0.00049 0.00038 -0.00020 -0.00018 -0.00008 -0.00006 0.00001 0.00011 -0.00010 -0.00001 0.00015 0.00004 0.00013 0.00002 0.00025 0.00017 0.00015 0.00006 -0.00002 -0.00021 0.00010 -0.00009 -0.00019 0.00000 -0.00011 0.00008 -0.00349 -0.00329 -0.00353 -0.00314 -0.00293 -0.00318 -0.00055 0.00010 -0.00032 -0.00060 0.00001 0.00004 0.00006 0.00074 0.00004 0.00053 0.00014 0.00046 0.00009 0.00041 0.00012 0.00007 0.00041 0.00003 0.00014 0.00015 0.00003 0.00016 0.00011 0.00011 0.00012 0.00030 0.00015 0.00081 0.00006 0.00018 0.00004 0.00063 0.00050 0.00100 0.00068 0.00003 0.00037 -0.00040 0.00004 0.00012 0.00044 -0.00030 -0.00039 0.00008 0.00023 -0.00045 0.00022 0.00017 -0.00028 0.00011 0.00005 0.00048 -0.00053 0.00002 0.00023 -0.00025 0.00023 -0.00004 -0.00018 0.00016 0.00029 -0.00045 -0.00040 -0.00002 -0.00032 0.00015 0.00051 0.00012 0.00001 0.00026 -0.00028 0.00019 0.00006 -0.00024 -0.00013 0.00065 -0.00052 -0.00055 -0.00010 -0.00006 0.00005 0.00040 0.00028 -0.00178 -0.00190 -0.00004 0.00022 -0.00019 -0.00234 -0.00207 -0.00249 0.00051 0.00062 0.00070 0.00298 0.00309 0.00317 0.00339 0.00297 0.00330 0.00120 0.00077 0.00111 -0.00066 -0.00060 -0.00005 0.00001 0.00033 0.00017 -0.00028 -0.00043 -0.00014 -0.00040 -0.00016 -0.00042 -0.00045 -0.00071 -0.00023 -0.00053 0.00002 -0.00027 -0.00004 0.00006 -0.00029 -0.00019 0.00021 0.00015 0.00050 0.00045 0.00032 0.00029 0.00020 0.00017 -0.00020 -0.00028 -0.00014 -0.00022 -0.00003 0.00005 0.00000 0.00008 -0.00437 -0.00404 -0.00428 -0.00421 -0.00388 -0.00412 2.66030 1.86915 2.39465 2.80687 2.78176 2.78553 2.69827 2.63686 1.93291 2.87122 2.08734 2.12142 2.66387 2.68609 2.68498 2.07751 2.67104 2.67904 2.66506 2.07534 2.06149 2.08532 2.12194 2.08782 2.08827 2.11917 2.08708 2.89267 2.09021 2.07743 2.09012 1.92798 1.97850 1.96101 1.97038 2.24701 2.01001 2.02616 1.96613 1.86919 1.94459 1.90021 1.90339 1.87756 2.11908 2.10683 2.05727 2.13269 2.06135 2.08914 2.04458 2.13559 2.10275 2.05249 2.15105 2.07964 2.11355 2.09376 2.07586 2.08022 2.08719 2.11575 1.91800 1.97676 1.91216 1.88652 1.88386 1.88401 1.91193 1.98438 1.91204 1.87988 1.88525 1.88765 2.15895 2.13948 1.98475 1.94281 1.89289 1.94642 1.89602 1.88718 1.89748 3.11966 -0.04661 -1.20527 2.98918 0.94037 2.81801 0.72927 -1.31954 0.99769 -1.11407 3.06474 -3.03034 1.14108 -0.96329 -3.05783 1.12132 -0.99278 0.96125 -1.14278 3.02630 3.12954 -0.01025 -0.00919 3.13420 0.00121 3.14043 3.13993 -0.00404 1.74789 -1.39810 -2.46461 0.67259 -0.42062 2.71658 -3.12362 0.01701 0.02225 -3.12030 -0.04330 3.12247 3.09404 -0.02337 3.13716 -0.00616 -0.00346 3.13641 -3.10731 0.02698 0.00881 -3.14008 3.13063 -0.00213 -0.00914 3.14129 0.00781 3.14041 -3.12656 0.00604 2.05147 -0.03347 -2.12238 -1.08777 3.11047 1.02155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000050 0.008854 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.335631e-06 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 14 15 15 15 8 28 14 5 12 13 9 14 27 6 16 17 7 8 9 18 10 11 11 19 20 21 22 23 24 25 26 15 29 30 31 1.4081 0.9891 1.2674 1.4856 1.472 1.474 1.4278 1.395 1.0228 1.5191 1.1045 1.1224 1.4096 1.4212 1.4208 1.0993 1.4132 1.4177 1.4102 1.0981 1.0909 1.1034 1.1228 1.1048 1.105 1.1213 1.1044 1.5303 1.1061 1.0992 1.106 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 5 5 12 9 9 14 3 3 3 6 6 16 5 5 7 6 6 9 1 1 6 4 4 7 8 8 11 9 9 10 3 3 3 21 21 22 3 3 3 24 24 25 2 2 4 14 14 14 29 29 30 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 28 12 13 13 14 27 27 6 16 17 16 17 17 7 8 8 9 18 18 6 10 10 7 11 11 11 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 15 15 29 30 31 30 31 31 110.4289 113.3311 112.3001 112.8553 128.7421 115.1441 116.1137 112.6484 107.09 111.3916 108.8913 109.0786 107.5718 121.4015 120.738 117.8601 122.1843 118.1227 119.6929 117.1431 122.3327 120.5092 117.5977 123.2333 119.169 121.0843 119.966 118.9484 119.1783 119.5703 121.2494 109.9161 113.2609 109.5769 108.0812 107.9082 107.9385 109.5451 113.6816 109.5682 107.6984 108.0134 108.1685 123.7064 122.5457 113.7478 111.3461 108.4605 111.5249 108.6313 108.1046 108.7016 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 14 14 27 27 9 9 27 27 3 3 16 16 17 17 5 5 8 8 5 5 7 7 6 6 18 18 1 1 6 6 4 4 7 7 8 8 19 19 2 2 2 4 4 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 8 8 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 6 10 6 16 17 6 16 17 21 22 23 21 22 23 24 25 26 24 25 26 7 11 7 11 2 15 2 15 7 8 7 8 7 8 9 18 9 18 1 10 1 10 4 11 4 11 11 19 11 19 10 20 10 20 9 20 9 20 29 30 31 29 30 178.8449 -2.5616 -69.0545 171.2549 53.8903 161.5937 41.903 -75.4616 57.1343 -63.8669 175.5568 -173.7967 65.202 -55.3743 -175.395 64.0771 -57.0713 55.0069 -65.5211 173.3306 179.3474 -0.5531 -0.5235 179.576 0.0506 179.9234 179.9204 -0.2067 100.1552 -80.082 -141.2023 38.5605 -24.0736 155.6892 -178.9568 1.0049 1.2737 -178.7645 -2.4785 178.9009 177.2925 -1.3281 179.734 -0.3614 -0.2271 179.6775 -178.0543 1.5294 0.4929 -179.9234 179.3831 -0.1059 -0.5159 179.9952 0.4494 179.9295 -179.1385 0.3417 117.7912 -1.6862 -121.3587 -62.0834 178.4393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:15,12,13,11,10,7,5,14,6,9,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s6;s4s7;s8;s9s10;s3;s3;s2s4;s14;s5;s5;s7;s10;s11;s12;s12;s12;s13;s13;s13;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.458427 0.000000 3.462132 7.389516 0.000000 5.547254 2.358094 5.555628 0.000000 2.856052 6.736427 1.462506 4.908154 0.000000 2.396659 5.297039 2.458996 3.681158 1.505656 0.000000 3.665586 4.362320 3.274294 2.416215 2.492361 1.388574 0.000000 1.362455 5.214725 3.292511 4.184886 2.510236 1.388432 2.415906 0.000000 4.152187 2.979966 4.504933 1.395078 3.777279 2.405030 1.394831 2.789809 0.000000 2.378941 4.128373 4.518225 3.690748 3.789078 2.404886 2.789654 1.394879 2.416064 0.000000 3.653874 2.808440 5.014006 2.416251 4.282480 2.776900 2.415856 2.415922 1.394912 1.394822 0.000000 4.463246 6.948810 1.462467 4.989532 2.402648 2.887742 3.087026 3.918507 4.221135 4.862490 4.987440 0.000000 4.458111 8.800639 1.462376 6.871334 2.402669 3.752233 4.566763 4.557832 5.874138 5.867234 6.425655 2.402537 0.000000 6.460328 1.226450 6.844147 1.389749 6.209709 4.885232 3.729150 5.127272 2.481791 4.306013 2.911587 6.265538 8.200238 0.000000 7.853537 2.379361 7.831013 2.388099 7.255119 6.068942 4.777056 6.499941 3.740872 5.781317 4.392799 7.066920 9.109195 1.508738 0.000000 2.503742 7.371773 2.108835 5.715004 1.097863 2.134289 3.334726 2.642942 4.495670 4.009394 4.763126 3.360225 2.624207 6.957764 8.082208 0.000000 3.826545 6.950409 2.123649 4.915917 1.099761 2.138890 2.627995 3.345614 3.993837 4.498609 4.755591 2.693703 2.672171 6.273749 7.153657 1.743265 0.000000 4.550057 4.897309 3.350691 2.645454 2.697107 2.156630 1.087254 3.402696 2.152475 3.876819 3.399539 2.885728 4.456599 4.035169 4.781329 3.662719 2.434898 0.000000 2.627798 4.514144 5.336826 4.561084 4.670033 3.395610 3.876489 2.162137 3.396307 1.086893 2.147336 5.779900 6.635934 4.946070 6.453106 4.722759 5.450382 4.963631 0.000000 4.471498 2.132688 6.057565 2.731934 5.359285 3.853711 3.425352 3.357672 2.200412 2.093332 1.079835 5.971789 7.481897 2.675304 4.174008 5.805256 5.824561 4.335228 2.382486 0.000000 4.283886 6.051800 2.132451 4.252300 2.781953 2.666647 2.645963 3.538801 3.511611 4.225425 4.213976 1.094114 3.360472 5.434347 6.291298 3.771381 3.222455 2.658970 5.130673 5.123702 0.000000 5.122495 6.994986 2.140394 4.826996 2.641878 3.189202 3.061493 4.439986 4.267154 5.343253 5.272300 1.096177 2.771484 6.158631 6.785093 3.659757 2.466240 2.485478 6.346552 6.259798 1.792988 0.000000 5.226240 7.764944 2.106662 5.872300 3.355127 3.922292 4.137281 4.824259 5.181467 5.745015 5.898404 1.097408 2.575435 7.089292 7.819517 4.192304 3.655491 3.906089 6.593218 6.834052 1.731979 1.764584 0.000000 5.139261 9.406916 2.113741 7.516093 3.362023 4.565166 5.319483 5.289087 6.564112 6.539562 7.093730 2.667215 1.095723 8.812990 9.688484 3.625594 3.692284 5.194952 7.262056 8.116704 3.600356 3.169914 2.366014 0.000000 5.189974 9.034958 2.133483 6.942843 2.701909 4.114126 4.708700 5.130497 6.083971 6.416031 6.819872 2.691297 1.096123 8.315980 9.091962 3.012605 2.503529 4.364341 7.272430 7.892203 3.747479 2.609058 2.917202 1.777189 0.000000 4.227548 9.288591 2.113473 7.469241 2.656371 4.046671 5.079538 4.623103 6.357866 5.999487 6.746645 3.362191 1.095812 8.777298 9.780902 2.401242 3.023875 5.110173 6.656521 7.796412 4.209811 3.768115 3.596244 1.755927 1.777369 0.000000 6.066770 3.220337 5.519163 1.017592 4.930868 3.938918 2.557169 4.721754 2.056827 4.470672 3.309812 4.797959 6.724770 2.070923 2.456799 5.825831 4.745494 2.343645 5.420086 3.736556 4.185325 4.429781 5.648596 7.356606 6.651713 7.410894 0.000000 0.972662 6.490102 4.373281 5.927949 3.818888 3.193083 4.330955 1.915101 4.555959 2.380303 3.769574 5.308370 5.370702 6.672986 8.129527 3.450439 4.773888 5.300272 2.199156 4.395826 5.014648 6.009171 6.028267 5.986469 6.142576 5.097570 6.567765 0.000000 8.100724 3.080847 7.672410 2.662812 7.283339 6.198850 4.874979 6.749014 4.002137 6.148322 4.799615 6.736061 8.915826 2.143057 1.093713 8.202989 7.176132 4.743159 6.881901 4.699579 5.951649 6.432426 7.373890 9.396113 8.882380 9.681134 2.482346 8.440406 0.000000 8.599209 2.502492 8.813617 3.324860 8.232327 6.977808 5.740950 7.269315 4.592750 6.401425 5.010413 8.067847 10.125383 2.142255 1.093527 9.022990 8.179375 5.830701 6.940068 4.572118 7.241402 7.837315 8.799614 10.692998 10.147059 10.776147 3.530596 8.779802 1.779424 0.000000 8.093636 3.089701 7.968127 2.653555 7.269397 6.187505 4.862424 6.741727 3.994452 6.145228 4.797594 7.253685 9.161340 2.143710 1.093765 8.069092 7.015642 4.720835 6.881571 4.702582 6.606667 6.832024 8.064942 9.815124 9.028559 9.813148 2.465495 8.435746 1.787095 1.778976 0.000000 1.1350829 0.3049460 0.2512991 -9.95502 -9.94132 -9.90917 -9.90380 -9.90315 -9.90014 -9.89838 -9.89811 -9.89604 -9.89110 -0.98692 -0.97152 -0.87544 -0.84446 -0.78130 -0.70617 -0.69576 -0.65854 -0.63489 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13222 0.85951 0.94554 0.88078 1.16639 1.02827 1.29383 0.38835 0.21739 0.49425 1.13245 0.85925 0.97158 0.84171 1.27900 1.10852 1.02169 0.40249 0.25041 0.36264 1.15940 0.83087 0.83970 0.71716 0.90300 1.05940 1.05490 0.02496 0.22102 0.22138 1.15910 0.83112 0.82354 0.73340 0.98698 0.99989 1.15511 0.09628 0.20552 0.45559 1.17424 0.81410 0.72833 0.68853 0.89175 0.93472 0.84835 0.12028 0.22527 0.11554 1.17426 0.81388 0.75187 0.35404 0.92077 0.90076 0.81578 -0.18754 -0.15513 0.17441 1.17427 0.81396 0.74501 0.53783 0.91961 0.92470 0.81708 0.14976 0.27046 0.26480 1.17433 0.81384 0.77268 0.30397 0.84056 0.90104 0.84132 0.08025 -0.03201 0.17450 1.17427 0.81401 0.76193 0.26241 0.87182 0.90400 0.84760 -0.10505 -0.18709 0.15711 1.17428 0.81402 0.74345 0.54954 0.91810 0.92333 0.81491 0.05545 0.19736 0.26888 1.17429 0.81401 0.74979 0.55008 0.96830 0.89961 0.78626 0.11269 0.08323 0.22078 1.17424 0.81430 0.73427 0.68396 0.92287 0.85708 0.92254 0.19362 0.15321 0.19639 1.17425 0.81429 0.73693 0.67122 0.82765 0.93355 0.93823 0.10588 0.21510 0.21922 1.17447 0.81417 0.79084 0.21509 0.86646 0.89070 0.75504 0.09705 0.04344 0.14718 1.17415 0.81424 0.72685 0.71540 0.92604 0.90541 0.92862 0.22972 0.20172 0.20212 0.51661 0.23339 0.52037 0.29495 0.52049 0.23350 0.51938 0.26139 0.51022 0.17634 0.51658 0.22280 0.51904 0.30229 0.51698 0.25809 0.51702 0.25190 0.51850 0.29433 0.51691 0.24810 0.49966 0.18828 0.49317 0.14923 0.51077 0.25516 0.50817 0.22577 0.51091 0.25601 0.7397 -2.7238 1.2034 3.0684 -97.8008 -73.2562 -91.9407 8.6064 -1.8024 -3.0024 -10.1349 14.4097 -4.2748 8.6064 -1.8024 -3.0024 21.2358 62.8026 -1.1812 -1.9668 -50.1794 21.7744 -5.6872 3.2828 -10.4855 1.7990 -4347.2550 -963.2787 -235.5990 130.5959 -41.6390 82.0110 -36.9781 -5.3328 7.1105 -871.5618 -759.2166 -223.9740 19.8666 -21.3709 5.6686 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 0 192.1298999999999 AuxInfo=1/0/N:15,12,13,11,10,7,5,14,6,9,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s6;s4s7;s8;s9s10;s3;s3;s2s4;s14;s5;s5;s7;s10;s11;s12;s12;s12;s13;s13;s13;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.672839 0.000000 3.316469 7.588331 0.000000 5.663223 2.348268 5.759073 0.000000 2.841046 6.857291 1.485647 4.988112 0.000000 2.414201 5.414018 2.500587 3.750972 1.519104 0.000000 3.695080 4.391058 3.448683 2.436562 2.554625 1.409613 0.000000 1.408063 5.348488 3.276261 4.257220 2.556257 1.421206 2.424711 0.000000 4.238279 2.992431 4.683669 1.427831 3.872189 2.477717 1.420768 2.831175 0.000000 2.471526 4.277009 4.540906 3.771225 3.855400 2.460975 2.797696 1.413237 2.438825 0.000000 3.758168 2.915456 5.130310 2.503443 4.381930 2.862910 2.447808 2.458430 1.417675 1.410215 0.000000 4.442513 7.365926 1.472043 5.434866 2.471093 3.078849 3.480184 4.046211 4.630492 5.057282 5.312478 0.000000 4.121638 9.034350 1.474019 7.163145 2.458009 3.790813 4.807170 4.455921 6.097215 5.807940 6.519767 2.454624 0.000000 6.674534 1.267364 7.072578 1.394975 6.328860 5.009630 3.776867 5.279421 2.545122 4.484411 3.079356 6.717963 8.500585 0.000000 8.067764 2.456584 8.083417 2.450954 7.369038 6.196168 4.847282 6.661272 3.841889 5.975624 4.582663 7.547522 9.473302 1.530309 0.000000 2.519489 7.489916 2.095588 5.769786 1.104497 2.148039 3.364162 2.713674 4.567463 4.091915 4.857375 3.389679 2.538910 7.065345 8.175361 0.000000 3.879303 7.033583 2.164073 4.949240 1.122364 2.163788 2.666250 3.435601 4.074310 4.602118 4.870182 2.719328 2.874071 6.333830 7.190117 1.796696 0.000000 4.568334 4.899557 3.568668 2.645059 2.738966 2.157872 1.099331 3.416545 2.185059 3.896983 3.444486 3.334646 4.815235 4.037285 4.800262 3.662734 2.413717 0.000000 2.725421 4.709126 5.325035 4.663500 4.734930 3.454547 3.895808 2.180252 3.430197 1.098145 2.166509 5.932071 6.497259 5.164876 6.691142 4.810866 5.565620 4.995069 0.000000 4.652274 2.201611 6.186734 2.749517 5.472754 3.953751 3.436251 3.451565 2.173979 2.185135 1.090874 6.296581 7.585918 2.791647 4.313454 5.929421 5.938779 4.345480 2.507814 0.000000 4.328792 6.360916 2.119208 4.517038 2.708642 2.725409 2.824294 3.640934 3.771688 4.404714 4.470137 1.103418 3.403153 5.738283 6.592846 3.734532 3.015864 2.793010 5.311703 5.389264 0.000000 5.259150 7.698272 2.175573 5.574784 2.820403 3.589105 3.739098 4.778443 4.973968 5.786847 5.881057 1.122822 2.814921 6.893815 7.539078 3.756249 2.599685 3.257196 6.742876 6.864674 1.802029 0.000000 5.023933 8.110382 2.115950 6.300877 3.418134 4.025310 4.478171 4.793704 5.515684 5.762508 6.085232 1.104766 2.674443 7.514577 8.328169 4.202208 3.754472 4.381616 6.535931 7.017687 1.785418 1.801486 0.000000 4.751001 9.629289 2.117448 7.818358 3.409239 4.585530 5.556817 5.141523 6.776157 6.424010 7.149392 2.671824 1.105002 9.119734 10.079902 3.564437 3.865081 5.573345 7.048380 8.178886 3.657734 3.127105 2.413768 0.000000 4.960753 9.467694 2.181198 7.433617 2.810771 4.280454 5.118803 5.167539 6.497298 6.522185 7.102394 2.823254 1.121259 8.811727 9.655885 2.919906 2.782510 4.901439 7.297649 8.184663 3.843203 2.724774 3.138791 1.797658 0.000000 3.734681 9.349966 2.117254 7.602327 2.685863 3.975234 5.182186 4.379952 6.420915 5.774238 6.668227 3.400307 1.104359 8.916949 9.988907 2.294064 3.254786 5.342197 6.339468 7.728208 4.217847 3.835555 3.655907 1.787563 1.802512 0.000000 6.121499 3.222803 5.698633 1.022832 4.950400 3.950953 2.542560 4.748448 2.079892 4.518714 3.380184 5.228574 7.037649 2.061113 2.508264 5.811205 4.700318 2.301081 5.492741 3.752547 4.385643 5.167290 6.122146 7.701002 7.165959 7.573891 0.000000 0.989054 6.794300 4.221078 6.113504 3.825956 3.251205 4.404995 1.983195 4.694377 2.523768 3.926504 5.291706 4.983048 6.976094 8.436961 3.477175 4.857505 5.364585 2.352517 4.651684 5.101776 6.167955 5.786600 5.514683 5.875228 4.526596 6.693167 0.000000 8.338502 3.172649 7.965342 2.771898 7.421261 6.353159 4.986273 6.937226 4.145824 6.366074 5.016644 7.242122 9.341454 2.190307 1.106062 8.325739 7.212201 4.803086 7.138884 4.857346 6.279694 7.180055 7.936966 9.860867 9.498164 9.962553 2.586205 8.765419 0.000000 8.821461 2.560505 9.060989 3.366538 8.348103 7.103807 5.801550 7.427583 4.670846 6.589329 5.179351 8.544014 10.473149 2.148367 1.099234 9.120470 8.223176 5.846313 7.177625 4.695572 7.556050 8.586826 9.291557 11.064795 10.698913 10.959558 3.576116 9.099538 1.791240 0.000000 8.308143 3.193354 8.231915 2.750638 7.389104 6.325284 4.952700 6.917557 4.128775 6.360202 5.017620 7.752176 9.553631 2.192522 1.106024 8.154457 7.066031 4.753816 7.138252 4.873614 6.890873 7.616351 8.614284 10.240510 9.624570 10.052954 2.544586 8.744983 1.790801 1.791998 0.000000 1.1589673 0.2817377 0.2377643 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6762 LenP2D= 22265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.16D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -687.469795315010 -687.468752095858 0.001043219153 -687.681813846291 -0.213061750434 -687.728661031871 -0.046847185579 -687.803281144321 -0.074620112451 -687.805455892976 -0.002174748654 -687.805790552153 -0.000334659177 -687.805852161595 -0.000061609442 -687.805856968098 -0.000004806503 -687.805984678816 -0.000127710718 -687.805984928640 -0.000000249824 -687.805984933033 -0.000000004393 -687.805985056374 -0.000000123341 -687.805985064115 -0.000000007741 -687.805985064363 -0.000000000248 -687.805985064385 -0.000000000022 -687.805985064401 -0.000000000016 -687.805985064 17 6.855752828656e+02 -3.584329436091e+03 1.221212538066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91032821e-01 -1.07164277e+00 4.73473013e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034457599 0.003052945 0.005569116 -0.008741420 0.052459633 -0.016680300 0.002402737 -0.000284264 -0.006893634 -0.005672284 -0.000614879 -0.000649199 -0.000523663 0.014136926 0.004075245 0.024982427 -0.015459392 0.011554602 -0.007657679 0.001273869 0.002541655 -0.019386238 0.003982909 -0.005738271 -0.007787884 0.002478649 -0.002405461 -0.006526653 -0.003976450 0.000053994 0.002792472 0.026893898 -0.007730567 0.005293485 -0.000965644 -0.019730634 0.007401932 0.006948661 -0.006020481 0.000810442 -0.052142242 0.015359774 -0.006523412 -0.004934871 0.000726345 0.005317551 0.004246197 -0.002746091 -0.003558950 -0.012312879 0.009229841 0.002988778 -0.005360591 0.002359651 -0.000865249 0.007427380 -0.002182953 -0.010594979 -0.006916386 0.000543356 -0.006292740 0.003737229 0.002633700 -0.005669258 -0.010477512 0.010246517 0.006158563 -0.002273467 -0.002490283 0.001259893 -0.002999427 -0.005106996 0.001440853 -0.011282876 0.010870632 0.001472805 0.005207522 0.003367111 -0.002969693 -0.003440605 0.000610256 0.000423982 0.014262570 -0.004207165 -0.000088325 -0.008290770 -0.002868226 -0.002976983 0.001309442 -0.000856279 -0.001368108 -0.005685574 0.006564745 0.052459633 0.011493181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.826049483404 -687.826076750852 -0.000027267447 -687.826070065526 0.000006685326 -687.826077877816 -0.000007812291 -687.826078153986 -0.000000276169 -687.826078164571 -0.000000010586 -687.826078166159 -0.000000001588 -687.826078166216 -0.000000000057 -687.826078166255 -0.000000000040 -687.826078166 9 6.844675829711e+02 -3.542488585408e+03 1.201047648148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85944 0.94838 0.89984 1.12592 1.04171 1.28635 0.38659 0.24635 0.49796 1.13252 0.85921 0.97277 0.86305 1.29032 1.06740 1.02058 0.42786 0.25963 0.37126 1.15939 0.83096 0.83405 0.71454 0.89055 1.08406 1.03556 0.04780 0.25598 0.22098 1.15915 0.83112 0.82393 0.74624 0.97616 0.99771 1.14510 0.10020 0.21772 0.45022 1.17431 0.81413 0.72800 0.70251 0.87903 0.92749 0.83744 0.09667 0.21666 0.11966 1.17435 0.81391 0.75403 0.38066 0.91214 0.88316 0.80258 -0.18038 -0.15304 0.16535 1.17433 0.81400 0.74417 0.57210 0.90993 0.90994 0.81092 0.16985 0.26336 0.27377 1.17444 0.81387 0.77007 0.36833 0.80822 0.88979 0.83402 0.05021 -0.00047 0.18544 1.17435 0.81410 0.76046 0.30032 0.84354 0.89587 0.84265 -0.10342 -0.18114 0.14657 1.17432 0.81409 0.74334 0.54933 0.90292 0.91591 0.81611 0.02218 0.17720 0.26267 1.17435 0.81406 0.75056 0.56599 0.95600 0.88351 0.78409 0.11621 0.08906 0.21881 1.17429 0.81435 0.73317 0.69052 0.93214 0.84055 0.90390 0.21423 0.13502 0.18575 1.17430 0.81434 0.73513 0.68154 0.80031 0.93943 0.93336 0.09478 0.22145 0.22043 1.17457 0.81420 0.79249 0.24706 0.85037 0.87225 0.74807 0.09718 0.04549 0.15174 1.17419 0.81430 0.72461 0.72585 0.91672 0.89724 0.92398 0.22380 0.19573 0.20595 0.51214 0.25564 0.51126 0.30741 0.51556 0.25483 0.51308 0.27077 0.50480 0.18520 0.51375 0.23729 0.50813 0.31704 0.51333 0.26403 0.51328 0.26569 0.50914 0.30826 0.51341 0.25329 0.49856 0.19328 0.48524 0.15961 0.50526 0.25844 0.50506 0.22664 0.50558 0.26041 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.424854 -0.264604 -0.073862 -0.447534 -0.495910 0.447240 -0.642386 0.106072 0.506710 -0.378059 -0.352641 -0.623916 -0.615069 0.206589 -0.802355 0.232224 0.181322 0.229611 0.216144 0.309996 0.248965 0.174823 0.222637 0.221031 0.182605 0.233299 0.308160 0.355154 0.236305 0.268298 0.234004 0.00000 4.30318647e-01 -1.05351840e+00 4.75708983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0938 -2.6778 1.2091 3.1351 -95.6301 -74.1393 -92.1393 12.3118 -3.7920 -3.6806 -8.3272 13.1636 -4.8364 12.3118 -3.7920 -3.6806 28.7032 62.7356 -1.5968 2.1295 -52.5253 21.1364 -1.3014 3.7268 -10.2923 1.3147 -4662.5997 -952.1412 -255.8010 216.5866 -68.0600 117.4638 -34.9613 4.1830 13.3500 -904.1535 -815.1910 -222.4281 16.5448 -18.1798 9.0942 0 -687.8260782 9.197E-9 9.695E-5 -6.1910456,9.7867928,-3.5957471,9.1534862,-2.8192917,-2.7364369 C01 [X(C11H16N2O2)] 0.4303186 -1.0535184 0.475709 @ -0.000153029 -0.000143170 0.000055531 0.000085217 -0.000111055 0.000016433 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0.000025260 -0.000050129 -0.000039118 0.000033411 -0.000009207 0.000029987 0.000007453 0.000006610 192.1298999999999 AuxInfo=1/0/N:15,12,13,11,10,7,5,14,6,9,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s6;s4s7;s8;s9s10;s3;s3;s2s4;s14;s5;s5;s7;s10;s11;s12;s12;s12;s13;s13;s13;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000026321 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:15,12,13,11,10,7,5,14,6,9,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s6;s4s7;s8;s9s10;s3;s3;s2s4;s14;s5;s5;s7;s10;s11;s12;s12;s12;s13;s13;s13;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5039.inp" -scrdir="/scratch/" chk=000026321-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026321 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000320 0.000100 0.075185 0.016900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.330097e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.1473109386 182 424 182 56 56 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 31 31 31 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 0 192.1298999999999 AuxInfo=1/0/N:15,12,13,11,10,7,5,14,6,9,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s6;s4s7;s8;s9s10;s3;s3;s2s4;s14;s5;s5;s7;s10;s11;s12;s12;s12;s13;s13;s13;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.672838 0.000000 3.316469 7.588331 0.000000 5.663223 2.348268 5.759073 0.000000 2.841046 6.857291 1.485647 4.988112 0.000000 2.414201 5.414019 2.500587 3.750972 1.519104 0.000000 3.695080 4.391059 3.448683 2.436563 2.554624 1.409613 0.000000 1.408063 5.348488 3.276262 4.257219 2.556257 1.421206 2.424711 0.000000 4.238278 2.992432 4.683669 1.427831 3.872189 2.477717 1.420768 2.831174 0.000000 2.471526 4.277009 4.540906 3.771224 3.855400 2.460975 2.797696 1.413236 2.438825 0.000000 3.758168 2.915456 5.130311 2.503442 4.381930 2.862910 2.447808 2.458430 1.417675 1.410215 0.000000 4.442513 7.365926 1.472042 5.434867 2.471093 3.078848 3.480184 4.046211 4.630492 5.057282 5.312478 0.000000 4.121638 9.034350 1.474018 7.163144 2.458009 3.790813 4.807169 4.455921 6.097214 5.807939 6.519767 2.454624 0.000000 6.674534 1.267364 7.072578 1.394975 6.328860 5.009630 3.776868 5.279420 2.545122 4.484410 3.079356 6.717963 8.500584 0.000000 8.067764 2.456584 8.083418 2.450954 7.369038 6.196168 4.847283 6.661272 3.841890 5.975624 4.582662 7.547522 9.473302 1.530309 0.000000 2.519489 7.489916 2.095587 5.769786 1.104496 2.148038 3.364161 2.713674 4.567462 4.091915 4.857375 3.389678 2.538910 7.065345 8.175361 0.000000 3.879303 7.033583 2.164073 4.949240 1.122364 2.163788 2.666249 3.435601 4.074309 4.602118 4.870181 2.719328 2.874071 6.333829 7.190116 1.796696 0.000000 4.568334 4.899557 3.568668 2.645059 2.738966 2.157872 1.099330 3.416544 2.185059 3.896983 3.444486 3.334646 4.815235 4.037285 4.800262 3.662733 2.413716 0.000000 2.725420 4.709126 5.325035 4.663500 4.734930 3.454548 3.895808 2.180252 3.430197 1.098145 2.166509 5.932072 6.497259 5.164876 6.691142 4.810866 5.565620 4.995069 0.000000 4.652273 2.201611 6.186734 2.749517 5.472754 3.953751 3.436251 3.451564 2.173978 2.185134 1.090874 6.296581 7.585917 2.791647 4.313454 5.929420 5.938778 4.345479 2.507814 0.000000 4.328792 6.360916 2.119208 4.517038 2.708643 2.725408 2.824294 3.640934 3.771687 4.404714 4.470137 1.103418 3.403153 5.738282 6.592845 3.734532 3.015864 2.793010 5.311703 5.389264 0.000000 5.259150 7.698272 2.175573 5.574784 2.820404 3.589105 3.739098 4.778444 4.973968 5.786846 5.881057 1.122823 2.814921 6.893814 7.539077 3.756249 2.599686 3.257196 6.742876 6.864673 1.802029 0.000000 5.023933 8.110382 2.115950 6.300877 3.418134 4.025309 4.478170 4.793703 5.515683 5.762507 6.085232 1.104766 2.674443 7.514576 8.328168 4.202207 3.754472 4.381616 6.535931 7.017686 1.785418 1.801486 0.000000 4.751001 9.629289 2.117447 7.818357 3.409239 4.585530 5.556817 5.141523 6.776156 6.424010 7.149392 2.671823 1.105002 9.119734 10.079902 3.564437 3.865081 5.573345 7.048380 8.178885 3.657734 3.127105 2.413768 0.000000 4.960753 9.467694 2.181199 7.433617 2.810771 4.280454 5.118803 5.167539 6.497298 6.522185 7.102394 2.823254 1.121259 8.811727 9.655885 2.919907 2.782510 4.901439 7.297649 8.184663 3.843204 2.724775 3.138791 1.797658 0.000000 3.734682 9.349967 2.117254 7.602327 2.685864 3.975234 5.182187 4.379953 6.420915 5.774238 6.668228 3.400307 1.104359 8.916949 9.988907 2.294064 3.254787 5.342197 6.339468 7.728208 4.217848 3.835556 3.655907 1.787563 1.802512 0.000000 6.121499 3.222803 5.698634 1.022832 4.950400 3.950953 2.542561 4.748448 2.079892 4.518714 3.380184 5.228574 7.037649 2.061113 2.508263 5.811205 4.700318 2.301082 5.492740 3.752546 4.385643 5.167290 6.122146 7.701003 7.165960 7.573892 0.000000 0.989054 6.794300 4.221078 6.113504 3.825956 3.251204 4.404995 1.983195 4.694376 2.523768 3.926504 5.291705 4.983047 6.976094 8.436961 3.477174 4.857504 5.364584 2.352517 4.651683 5.101775 6.167955 5.786599 5.514684 5.875228 4.526596 6.693166 0.000000 8.338502 3.172649 7.965342 2.771898 7.421261 6.353159 4.986273 6.937226 4.145825 6.366074 5.016644 7.242123 9.341453 2.190307 1.106062 8.325738 7.212201 4.803086 7.138883 4.857346 6.279694 7.180055 7.936966 9.860867 9.498165 9.962553 2.586205 8.765418 0.000000 8.821460 2.560505 9.060989 3.366538 8.348102 7.103807 5.801550 7.427582 4.670846 6.589328 5.179350 8.544014 10.473149 2.148367 1.099234 9.120469 8.223176 5.846313 7.177624 4.695572 7.556049 8.586825 9.291556 11.064795 10.698913 10.959559 3.576116 9.099537 1.791240 0.000000 8.308143 3.193354 8.231915 2.750638 7.389104 6.325284 4.952700 6.917556 4.128776 6.360202 5.017619 7.752176 9.553630 2.192522 1.106024 8.154457 7.066031 4.753816 7.138252 4.873614 6.890873 7.616351 8.614284 10.240510 9.624570 10.052954 2.544586 8.744983 1.790800 1.791998 0.000000 C11H16N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:15,12,13,11,10,7,5,14,6,9,8,4,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1/rA:31OO1NNCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s6;s4s7;s8;s9s10;s3;s3;s2s4;s14;s5;s5;s7;s10;s11;s12;s12;s12;s13;s13;s13;s4;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1589673 0.2817377 0.2377643 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= 7503 NPrTT= 38038 LenC2= 6762 LenP2D= 22265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.16D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -687.503502670560 -687.442191197998 0.061311472562 -687.693009129281 -0.250817931283 -687.731873651722 -0.038864522441 -687.818941782056 -0.087068130334 -687.825394360266 -0.006452578210 -687.825995478118 -0.000601117853 -687.826072234727 -0.000076756608 -687.826080079616 -0.000007844890 -687.826083408399 -0.000003328783 -687.826083331922 0.000000076477 -687.826083708645 -0.000000376723 -687.826083794433 -0.000000085788 -687.826083827973 -0.000000033539 -687.826083830535 -0.000000002562 -687.826083830595 -0.000000000061 -687.826083830585 0.000000000011 -687.826083831 17 6.844675932782e+02 -3.542488668829e+03 1.201047680782e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742832. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 4.14D+02 1.41D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 1.47D+02 2.38D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 4.73D-01 5.83D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 1.76D-04 1.22D-03. 56 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 2.08D-08 1.32D-05. 5 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 1.27D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 7.18D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 435 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.476 -9.437 145.834 7.041 11.642 87.969 355.160 -14.162 278.183 25.130 40.345 145.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1570.200S 2017-04-28T22:41:42.000+02:00 -18.78885 -18.73648 -14.04299 -13.98297 -10.00741 -9.96302 -9.95027 -9.91849 -9.91311 -9.91053 -9.90780 -9.90618 -9.90434 -9.90306 -9.90139 -0.96644 -0.94943 -0.86237 -0.83048 -0.77347 -0.70110 -0.69125 -0.65663 -0.63067 -0.62419 -0.57422 -0.57088 -0.53199 -0.50658 -0.49294 -0.47823 -0.43260 -0.42176 -0.41711 -0.40761 -0.40259 -0.39669 -0.38722 -0.37765 -0.35959 -0.35720 -0.34984 -0.34449 -0.33975 -0.33799 -0.32530 -0.32046 -0.31455 -0.30941 -0.29666 -0.29089 -0.24651 -0.22546 -0.20301 -0.17864 -0.15247 -0.04424 -0.04019 0.00172 0.03098 0.04810 0.08254 0.08421 0.09884 0.10484 0.11438 0.11884 0.12305 0.13151 0.13661 0.14347 0.15351 0.15503 0.16747 0.17352 0.17720 0.18250 0.18578 0.19298 0.19916 0.20202 0.21119 0.21514 0.23988 0.24766 0.24958 0.25612 0.25828 0.27341 0.28276 0.28599 0.29569 0.29685 0.30308 0.31413 0.31628 0.33043 0.34155 0.34821 0.35097 0.35980 0.37288 0.37709 0.38311 0.39486 0.39899 0.40542 0.40699 0.41628 0.42049 0.44039 0.45906 0.48462 0.49991 0.50789 0.50861 0.52044 0.53928 0.55601 0.57384 0.59292 0.61822 0.63341 0.64577 0.67755 0.68929 0.70081 0.70295 0.72125 0.76506 0.77506 0.79753 0.81527 0.82620 0.84117 0.85114 0.87878 0.88097 0.92102 0.94710 0.95034 0.95950 0.97854 0.99230 1.02236 1.02628 1.04429 1.04791 1.07496 1.08625 1.09912 1.11980 1.12971 1.15220 1.15408 1.15864 1.20263 1.22829 1.26526 1.28628 1.35442 1.38493 1.40200 1.45871 1.55214 1.67271 1.74139 22.31329 22.41284 22.53519 22.55327 22.58792 22.60214 22.60880 22.64914 22.67236 22.71447 22.79002 31.49324 31.52758 41.52675 41.54482 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.424862 -0.264604 -0.073865 -0.447530 -0.495854 0.447225 -0.642335 0.106052 0.506715 -0.378030 -0.352647 -0.623986 -0.615068 0.206576 -0.802351 0.232210 0.181316 0.229593 0.216135 0.309985 0.248978 0.174837 0.222651 0.221030 0.182609 0.233298 0.308162 0.355154 0.236305 0.268298 0.234005 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 O O N N C C C C C C C C C C C -0.069708 -0.264604 -0.073865 -0.139368 -0.082328 0.447225 -0.412742 0.106052 0.506715 -0.161895 -0.042663 0.022479 0.021870 0.206576 -0.063745 0.00000 -4.32862769e-01 -1.06308632e+00 -4.51439305e-01 2.10475558e+02 -9.43689016e+00 1.45833813e+02 7.04111940e+00 1.16423164e+01 8.79686603e+01 -79.3108 -12.2723 -8.1418 -2.7708 -0.0009 -0.0008 -0.0007 37.6755 42.7081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -79.3103 37.5233 42.4908 51.9282 80.0208 93.1715 142.4497 165.8133 214.7213 225.1587 242.8931 264.5569 272.2351 309.2925 330.2282 341.1988 358.2268 376.5935 418.3322 449.0895 474.8163 495.6109 568.5499 587.4476 623.3955 633.1853 652.3224 724.6786 760.7367 785.3532 808.5982 821.8993 891.9457 901.6580 940.4958 962.9841 973.4605 1004.0139 1026.4244 1028.7117 1037.0217 1084.6312 1089.6170 1125.6854 1160.7649 1172.4267 1185.6697 1231.1580 1239.3357 1251.6273 1267.1431 1279.8134 1321.1602 1358.2762 1374.5628 1378.5766 1415.7105 1417.6551 1439.1851 1450.6237 1458.4269 1459.8212 1468.9229 1469.8855 1476.4151 1484.3393 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