Gaussian 09 GINC-KIMIK2025 CBGUSER 000148482 EM64L-G09RevD.01 23-Jul-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 214.1552999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,16,17,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:28O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s6;s2s7;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23554.inp" -scrdir="/scratch/" chk=000148482.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 000148482 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 16 17 4 5 18 6 8 7 9 10 16 11 17 12 19 13 20 14 21 15 22 14 23 15 24 25 26 27 28 1.2325 1.2324 1.4128 1.4068 1.0145 1.395 1.3949 1.3981 1.398 1.3949 1.4575 1.3948 1.4575 1.3948 1.0865 1.3948 1.0866 1.395 1.0871 1.3949 1.087 1.3948 1.0861 1.3947 1.0861 1.086 1.0861 1.1033 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 6 2 2 7 3 3 3 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 5 18 18 6 8 8 7 9 9 10 16 16 11 17 17 12 19 19 13 20 20 14 21 21 15 22 22 14 23 23 15 24 24 12 25 25 13 26 26 6 27 27 7 28 28 132.5576 113.6164 113.8258 120.8921 119.1133 119.9945 121.1099 119.3266 119.5635 119.9954 121.3461 118.6585 120.209 121.127 118.664 120.0099 121.7555 118.2159 120.2156 121.5859 118.1802 120.0018 120.9993 118.999 120.0044 121.0005 118.9951 119.9976 120.0267 119.9747 120.0052 120.0129 119.9809 120.0008 120.0095 119.9897 120.0023 120.0104 119.9872 122.967 120.2512 116.7818 122.9693 120.2589 116.7718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 18 18 4 4 18 18 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 16 16 4 4 10 10 5 5 17 17 5 5 11 11 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 8 6 8 7 9 7 9 10 16 10 16 12 19 12 19 11 17 11 17 13 20 13 20 14 21 14 21 1 27 1 27 15 22 15 22 2 28 2 28 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 10 25 10 25 11 26 11 26 -150.0295 29.9398 30.1213 -149.9093 -149.9328 30.0578 29.9161 -150.0933 179.9742 -0.0263 0.0052 -179.9953 -179.9701 1.6361 -0.0005 -178.3943 179.9777 -0.0132 -0.0129 179.9962 -179.9744 1.6089 0.0164 -178.4003 -0.0084 179.9763 179.9921 -0.0232 -0.0281 179.9997 179.9715 -0.0007 0.0045 179.9772 179.9956 -0.0317 -0.0312 179.9998 179.9778 0.0087 -0.001 -179.6372 178.4491 -1.1871 -0.0115 -179.6459 178.4584 -1.176 0.0069 179.9113 -179.9781 -0.0737 0.0005 179.9016 -179.9728 -0.0717 -0.0022 -179.9066 179.6342 -0.2702 0.003 -179.8981 179.6375 -0.2636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7104 LenP2D= 23932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.50D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01328 0.01328 0.01413 0.01561 0.01562 0.01801 0.01891 0.01960 0.02022 0.02058 0.02136 0.02148 0.02152 0.02155 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02159 0.02331 0.03664 0.07231 0.14284 0.15748 0.15978 0.15997 0.15998 0.15998 0.16000 0.16000 0.16000 0.16001 0.16083 0.20160 0.21999 0.22001 0.22131 0.22478 0.22557 0.23224 0.24399 0.24463 0.24962 0.25001 0.30254 0.32754 0.33322 0.34480 0.35137 0.35161 0.35211 0.35266 0.35268 0.35275 0.35294 0.35655 0.37032 0.37277 0.42213 0.42321 0.42492 0.43905 0.44027 0.44557 0.45774 0.46235 0.46320 0.46416 0.46483 0.46487 0.48718 0.49538 0.58026 0.86267 0.90083 RFO step: Lambda=-2.06734414D-06. 1 2 3 0.00351709 0.00000443 0.00000000 0.00000247 0.00000115 0.00000115 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.39654 2.39662 2.65193 2.65192 1.96935 2.72903 2.69823 2.72904 2.69822 2.69032 2.78054 2.69031 2.78045 2.65639 2.06520 2.65637 2.06521 2.65226 2.07440 2.65226 2.07441 2.68241 2.07102 2.68243 2.07103 2.06764 2.06763 2.11296 2.11294 2.22665 2.02828 2.02825 2.08574 2.13775 2.05844 2.08576 2.13773 2.05842 2.08795 2.14912 2.04611 2.08796 2.14901 2.04621 2.11194 2.08759 2.08241 2.11195 2.08756 2.08243 2.12394 2.06139 2.09784 2.12396 2.06136 2.09785 2.11466 2.07710 2.09128 2.11468 2.07710 2.09127 2.06874 2.10950 2.10482 2.06871 2.10953 2.10482 2.19300 2.09437 1.99579 2.19292 2.09434 1.99591 -2.77062 0.42619 0.37127 -2.71510 -2.77034 0.42656 0.37095 -2.71534 -3.12609 0.01965 -0.03722 3.10852 3.11683 0.02936 0.02964 -3.05783 -3.12606 0.01968 -0.03727 3.10846 3.11681 0.02942 0.02970 -3.05769 0.01555 -3.13231 -3.12995 0.00537 -0.10611 3.04218 3.03954 -0.09536 0.01555 -3.13232 -3.12994 0.00538 -0.10623 3.04224 3.03941 -0.09530 0.00035 -3.12332 3.08797 -0.03570 0.00032 -3.12331 3.08786 -0.03577 0.01471 3.13966 -3.12048 0.00447 0.01475 3.13968 -3.12044 0.00449 -0.02288 3.13531 3.10065 -0.02435 -0.02290 3.13530 3.10059 -0.02440 0.00015 0.00012 -0.00023 -0.00023 -0.00006 -0.00005 -0.00021 -0.00005 -0.00021 -0.00016 -0.00018 -0.00015 -0.00016 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00011 -0.00003 -0.00012 -0.00003 -0.00004 -0.00004 -0.00016 -0.00016 0.00049 -0.00024 -0.00025 -0.00006 0.00002 0.00003 -0.00005 0.00002 0.00003 0.00003 -0.00021 0.00017 0.00003 -0.00018 0.00015 -0.00004 0.00012 -0.00008 -0.00004 0.00012 -0.00008 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00010 0.00013 0.00000 -0.00011 0.00011 -0.00005 -0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00005 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00002 0.00004 -0.00006 0.00002 0.00005 -0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00004 -0.00032 -0.00012 -0.00031 -0.00012 -0.00029 -0.00010 -0.00030 -0.00011 0.00003 0.00005 -0.00015 -0.00013 -0.00006 0.00002 0.00013 0.00021 0.00003 0.00004 -0.00015 -0.00014 -0.00006 0.00003 0.00013 0.00022 0.00006 0.00005 0.00004 0.00003 -0.00009 -0.00066 -0.00007 -0.00065 0.00006 0.00005 0.00005 0.00003 -0.00010 -0.00067 -0.00008 -0.00065 -0.00001 0.00004 -0.00010 -0.00005 -0.00001 0.00004 -0.00010 -0.00005 0.00006 -0.00002 0.00007 -0.00001 0.00006 -0.00002 0.00007 -0.00001 -0.00009 0.00000 -0.00013 -0.00005 -0.00009 -0.00001 -0.00014 -0.00005 0.00016 0.00011 -0.00060 -0.00059 0.00009 0.00004 -0.00047 0.00004 -0.00046 -0.00036 -0.00048 -0.00034 -0.00042 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 -0.00015 -0.00006 -0.00015 -0.00033 -0.00010 -0.00035 -0.00011 -0.00014 -0.00013 -0.00057 -0.00057 0.00226 -0.00112 -0.00114 0.00010 -0.00013 -0.00001 0.00011 -0.00014 0.00001 0.00010 -0.00058 0.00048 0.00008 -0.00047 0.00039 -0.00008 0.00083 -0.00071 -0.00008 0.00085 -0.00072 -0.00013 0.00013 0.00000 -0.00014 0.00015 -0.00001 0.00010 -0.00006 -0.00002 0.00007 -0.00005 -0.00001 0.00001 0.00024 -0.00026 0.00004 0.00021 -0.00026 0.00011 -0.00102 0.00091 0.00019 -0.00103 0.00084 -0.00162 -0.00082 -0.00184 -0.00104 -0.00180 -0.00107 -0.00158 -0.00085 0.00028 -0.00017 -0.00049 -0.00094 -0.00031 -0.00115 0.00047 -0.00036 0.00024 -0.00020 -0.00047 -0.00090 -0.00028 -0.00120 0.00043 -0.00049 0.00006 -0.00024 0.00049 0.00019 0.00069 0.00110 0.00025 0.00066 0.00008 -0.00023 0.00049 0.00018 0.00121 0.00065 0.00078 0.00022 -0.00004 -0.00082 0.00084 0.00005 -0.00002 -0.00084 0.00094 0.00012 0.00037 -0.00026 0.00068 0.00004 0.00033 -0.00028 0.00065 0.00004 -0.00039 0.00024 0.00040 0.00103 -0.00037 0.00024 0.00046 0.00107 0.00015 0.00011 -0.00055 -0.00054 0.00007 0.00005 -0.00046 0.00006 -0.00045 -0.00037 -0.00049 -0.00035 -0.00043 -0.00008 -0.00007 -0.00006 -0.00007 -0.00008 -0.00014 -0.00009 -0.00015 -0.00033 -0.00010 -0.00035 -0.00011 -0.00014 -0.00013 -0.00055 -0.00055 0.00227 -0.00112 -0.00115 0.00009 -0.00010 -0.00004 0.00010 -0.00012 -0.00002 0.00011 -0.00053 0.00042 0.00010 -0.00042 0.00033 -0.00008 0.00080 -0.00069 -0.00008 0.00082 -0.00070 -0.00014 0.00012 0.00001 -0.00014 0.00015 -0.00001 0.00010 -0.00007 -0.00002 0.00008 -0.00005 -0.00001 0.00001 0.00022 -0.00024 0.00004 0.00020 -0.00025 0.00010 -0.00097 0.00087 0.00018 -0.00098 0.00081 -0.00194 -0.00094 -0.00215 -0.00115 -0.00209 -0.00117 -0.00188 -0.00096 0.00032 -0.00012 -0.00063 -0.00107 -0.00038 -0.00113 0.00060 -0.00015 0.00027 -0.00016 -0.00062 -0.00104 -0.00034 -0.00118 0.00056 -0.00027 0.00012 -0.00019 0.00053 0.00022 0.00060 0.00043 0.00018 0.00001 0.00014 -0.00018 0.00054 0.00022 0.00111 -0.00002 0.00070 -0.00044 -0.00005 -0.00079 0.00074 0.00001 -0.00003 -0.00080 0.00085 0.00007 0.00044 -0.00028 0.00075 0.00003 0.00040 -0.00030 0.00073 0.00003 -0.00048 0.00023 0.00026 0.00097 -0.00046 0.00024 0.00032 0.00102 2.39669 2.39673 2.65138 2.65138 1.96943 2.72908 2.69777 2.72910 2.69777 2.68995 2.78005 2.68995 2.78002 2.65631 2.06514 2.65631 2.06514 2.65218 2.07426 2.65217 2.07426 2.68208 2.07092 2.68209 2.07092 2.06750 2.06750 2.11241 2.11239 2.22892 2.02716 2.02710 2.08583 2.13765 2.05840 2.08586 2.13761 2.05840 2.08807 2.14858 2.04653 2.08805 2.14859 2.04654 2.11186 2.08839 2.08171 2.11187 2.08838 2.08172 2.12380 2.06152 2.09785 2.12381 2.06151 2.09785 2.11476 2.07704 2.09126 2.11476 2.07704 2.09125 2.06875 2.10972 2.10458 2.06875 2.10973 2.10457 2.19310 2.09340 1.99666 2.19310 2.09336 1.99671 -2.77256 0.42525 0.36912 -2.71625 -2.77244 0.42539 0.36906 -2.71630 -3.12577 0.01953 -0.03786 3.10745 3.11645 0.02824 0.03024 -3.05798 -3.12579 0.01952 -0.03789 3.10742 3.11646 0.02824 0.03026 -3.05796 0.01567 -3.13250 -3.12942 0.00559 -0.10551 3.04261 3.03971 -0.09535 0.01570 -3.13250 -3.12940 0.00559 -0.10512 3.04222 3.04011 -0.09574 0.00029 -3.12411 3.08871 -0.03570 0.00029 -3.12412 3.08871 -0.03569 0.01514 3.13938 -3.11973 0.00450 0.01514 3.13938 -3.11972 0.00452 -0.02335 3.13555 3.10092 -0.02337 -0.02336 3.13554 3.10091 -0.02338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000489 0.000088 0.009071 0.003517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.376644e-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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 16 17 4 5 18 6 8 7 9 10 16 11 17 12 19 13 20 14 21 15 22 14 23 15 24 25 26 27 28 1.2682 1.2682 1.4033 1.4033 1.0421 1.4441 1.4278 1.4441 1.4278 1.4237 1.4714 1.4236 1.4713 1.4057 1.0929 1.4057 1.0929 1.4035 1.0977 1.4035 1.0977 1.4195 1.0959 1.4195 1.0959 1.0941 1.0941 1.1181 1.1181 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 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 4 4 5 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 6 2 2 7 3 3 3 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 5 18 18 6 8 8 7 9 9 10 16 16 11 17 17 12 19 19 13 20 20 14 21 21 15 22 22 14 23 23 15 24 24 12 25 25 13 26 26 6 27 27 7 28 28 127.5777 116.212 116.2102 119.5039 122.4838 117.9397 119.5054 122.4828 117.9389 119.631 123.1353 117.2333 119.631 123.1292 117.2394 121.0052 119.6099 119.3132 121.0057 119.6082 119.3142 121.6927 118.109 120.1973 121.6938 118.1072 120.198 121.1613 119.0092 119.8215 121.1622 119.009 119.8208 118.5303 120.8655 120.5972 118.5285 120.8673 120.5972 125.6499 119.9986 114.3504 125.6448 119.9969 114.3571 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 5 5 18 18 4 4 18 18 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 16 16 4 4 10 10 5 5 17 17 5 5 11 11 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 6 8 6 8 7 9 7 9 10 16 10 16 12 19 12 19 11 17 11 17 13 20 13 20 14 21 14 21 1 27 1 27 15 22 15 22 2 28 2 28 14 23 14 23 15 24 15 24 12 25 12 25 13 26 13 26 10 25 10 25 11 26 11 -158.7451 24.419 21.2723 -155.5637 -158.729 24.4399 21.2536 -155.5774 -179.1118 1.126 -2.1328 178.105 178.581 1.6825 1.698 -175.2005 -179.1099 1.1273 -2.1356 178.1016 178.5798 1.6855 1.7015 -175.1927 0.8911 -179.4682 -179.3328 0.3078 -6.0799 174.3039 174.1526 -5.4637 0.8911 -179.4685 -179.3323 0.3081 -6.0866 174.3077 174.1453 -5.4605 0.0198 -178.9533 176.9274 -2.0457 0.0183 -178.9525 176.9216 -2.0493 0.8427 179.8892 -178.7905 0.2559 0.8448 179.8905 -178.7882 0.2575 -1.3106 179.6403 177.6542 -1.3949 -1.312 179.6396 177.6506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,16,17,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:28O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s6;s2s7;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.416413 0.000000 2.608171 2.608118 0.000000 2.858180 3.729107 1.412799 0.000000 3.724628 2.855538 1.406832 2.581412 0.000000 2.366065 4.382542 2.442485 1.394986 3.761066 0.000000 4.383367 2.366025 2.442610 3.766627 1.398093 4.881598 0.000000 4.250179 4.637584 2.420620 1.394899 3.103209 2.416045 4.298725 0.000000 4.638509 4.250209 2.420786 3.107667 1.398010 4.299478 2.416153 3.219952 0.000000 3.594851 5.666297 3.714605 2.416090 4.959095 1.394939 6.145115 2.789693 5.293650 0.000000 5.667253 3.594739 3.714615 4.964347 2.421281 6.145167 1.394825 5.292740 2.789687 7.365294 0.000000 5.038725 5.865785 3.700268 2.416104 4.480697 2.789904 5.693073 1.394838 4.461491 2.416041 6.670600 0.000000 5.866833 5.038555 3.700326 4.485028 2.421278 5.693800 2.789778 4.461283 1.394811 6.671510 2.415862 5.656151 0.000000 4.776855 6.301384 4.202542 2.789858 5.249560 2.416153 6.484807 2.415889 5.360221 1.394969 7.590390 1.394823 6.655429 0.000000 6.302416 4.776679 4.202536 5.254381 2.795818 6.485169 2.416012 5.359559 2.415835 7.590811 1.394884 6.654850 1.394681 7.663847 0.000000 1.232458 4.208951 2.878741 2.487110 4.182260 1.457515 5.086422 3.760592 4.918688 2.453640 6.391776 4.247156 6.259162 3.738657 6.892546 0.000000 4.209377 1.232381 2.878744 4.187393 2.487123 5.085893 1.457515 4.917704 3.760670 6.391109 2.453613 6.258079 4.247031 6.891651 3.738558 5.043941 0.000000 1.957714 1.957729 1.014503 2.042940 2.039970 2.607787 2.610554 3.247910 3.250348 3.975230 3.978169 4.421634 4.424408 4.709315 4.712318 2.548656 2.550330 0.000000 4.951094 4.667188 2.672374 2.172908 2.868675 3.412050 3.928422 1.086512 2.816880 3.875609 4.723498 2.135212 3.848963 3.388030 4.690661 4.655834 4.705644 3.592099 0.000000 4.668867 4.951826 2.673368 2.872657 2.174070 3.930331 3.412567 2.818046 1.086637 4.725599 3.875713 3.850304 2.134901 4.692493 3.387803 4.707570 4.656451 3.594749 2.598854 0.000000 3.907606 6.372653 4.604048 3.407859 5.894235 2.165522 7.045046 3.876626 6.260731 1.087053 8.296938 3.394297 7.642289 2.144274 8.557136 2.676419 7.191759 4.709975 4.962350 5.674922 0.000000 6.373550 3.907513 4.604007 5.899453 3.412463 7.044916 2.165357 6.259655 3.876530 8.296701 1.086964 7.641132 3.394002 8.556449 2.144083 7.192303 2.676406 4.712776 5.672713 4.962358 9.208010 0.000000 6.107692 6.672096 4.572948 3.400509 5.157998 3.876021 6.321781 2.154401 4.968945 3.400134 7.165126 1.086129 6.005502 2.153835 7.027747 5.333240 6.967009 5.359198 2.452175 4.338278 4.288209 8.124754 0.000000 6.673079 6.107449 4.572889 5.161541 3.405026 6.322586 3.875837 4.968826 2.154182 7.166213 3.399945 6.005659 1.086071 7.028530 2.153725 6.968116 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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0.13571 0.16118 1.17454 0.81385 0.79352 0.46633 0.91095 0.87773 0.73890 0.13084 0.13585 0.16134 0.47352 0.12598 0.51762 0.21029 0.51777 0.21138 0.51813 0.23960 0.51816 0.23964 0.51970 0.24105 0.51974 0.24127 0.51956 0.24250 0.51956 0.24279 0.51943 0.30212 0.51950 0.30236 -0.0568 4.3281 -0.0037 4.3285 -72.5649 -101.2693 -101.7730 -0.0059 -1.7525 -0.0299 19.3042 -9.4002 -9.9040 -0.0059 -1.7525 -0.0299 -0.6034 44.0586 0.0010 -0.1885 -8.7017 -0.0196 -0.0882 7.5891 0.0132 17.5521 -3240.1298 -1397.1234 -427.8830 -0.2499 -61.8676 -0.0249 -0.2204 -11.1413 -0.1217 -756.3840 -724.7847 -300.7359 -0.1350 45.1962 -0.0031 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 0 214.1552999999999 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4.460591 2.829708 5.793836 1.405701 4.363691 2.426487 6.748663 0.000000 6.265630 5.177350 3.761265 4.460603 2.466266 5.793889 2.829694 4.363633 1.405688 6.748739 2.426476 5.580277 0.000000 4.891537 6.641860 4.278615 2.875722 5.271071 2.469035 6.592963 2.460868 5.365011 1.403517 7.694539 1.419468 6.677517 0.000000 6.642304 4.891505 4.278629 5.271088 2.875743 6.593020 2.469041 5.364940 2.460881 7.694600 1.403515 6.677481 1.419483 7.749966 0.000000 1.268193 4.177690 2.939669 2.563897 4.285791 1.471399 5.149706 3.837636 5.150934 2.471639 6.511914 4.298911 6.498706 3.780991 7.105436 0.000000 4.177976 1.268237 2.939551 4.285609 2.563788 5.149509 1.471349 5.150736 3.837538 6.511698 2.471670 6.498493 4.298853 7.105184 3.781001 5.056099 0.000000 2.006396 2.005900 1.042136 2.085028 2.085002 2.625575 2.625522 3.360771 3.360771 4.029969 4.029923 4.526658 4.526643 4.813924 4.813916 2.569317 2.569071 0.000000 5.131534 5.110142 2.731680 2.185190 2.810981 3.455357 4.031488 1.092858 2.581736 3.908915 4.778819 2.162073 3.656546 3.442680 4.645362 4.736950 4.973759 3.707849 0.000000 5.110346 5.131230 2.731624 2.811052 2.185169 4.031562 3.455343 2.581853 1.092861 4.778959 3.908904 3.656740 2.162076 4.645537 3.442701 4.973895 4.736821 3.707840 2.224567 0.000000 3.901434 6.487402 4.625910 3.462982 5.910621 2.168966 7.082379 3.915066 6.355246 1.097727 8.364238 3.428882 7.753190 2.173643 8.674412 2.636215 7.257278 4.724952 5.006315 5.781610 0.000000 6.487833 3.901535 4.625909 5.910584 3.462977 7.082360 2.168943 6.355138 3.915057 8.364205 1.097731 7.753087 3.428886 8.674317 2.173651 7.257469 2.636276 4.724874 5.781476 5.006305 9.250541 0.000000 6.257321 7.121346 4.639992 3.450383 5.131517 3.925267 6.434661 2.161311 4.822607 3.421951 7.242463 1.095937 5.874035 2.182479 7.019233 5.394241 7.241719 5.475353 2.472462 4.075571 4.339848 8.252771 0.000000 7.121675 6.257153 4.639960 5.131543 3.450374 6.434732 3.925256 4.822573 2.161300 7.242572 3.421943 5.874072 1.095941 7.019314 2.182488 7.241929 5.394186 5.475348 4.075378 2.472467 8.252904 4.339859 6.015396 0.000000 5.828825 7.702205 5.372763 3.969842 6.345670 3.461793 7.675647 3.451086 6.360465 2.177770 8.753432 2.189319 7.633094 1.094149 8.753758 4.649267 8.188957 5.890503 4.342471 5.574944 2.516997 9.741426 2.521520 7.890433 0.000000 7.702657 5.828839 5.372771 6.345676 3.969858 7.675701 3.461801 6.360370 3.451088 8.753486 2.177782 7.633031 2.189328 8.753742 1.094143 8.189216 4.649309 5.890495 5.574736 4.342483 9.741520 2.517036 7.890315 2.521523 9.733073 0.000000 2.067962 5.167358 4.045336 3.515664 5.385713 2.184474 6.258952 4.644507 6.180539 2.597960 7.616070 4.829624 7.537550 4.000965 8.190493 1.118129 6.114993 3.674577 5.629136 5.905406 2.276447 8.352447 5.902244 8.229688 4.667867 9.269770 0.000000 5.167523 2.067977 4.045239 5.385541 3.515641 6.258718 2.184502 6.180380 4.644536 7.615814 2.598150 7.537358 4.829734 8.190228 4.001152 6.114907 1.118121 3.674291 5.905344 5.629128 8.352191 2.276683 8.229516 5.902369 9.269492 4.668109 7.148345 0.000000 0.7760287 0.3383283 0.2522061 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 7070 LenP2D= 23757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.94D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -744.043019078217 -744.123848153817 -0.080829075600 -744.201401059990 -0.077552906173 -743.768389047110 0.433012012880 -744.268226087485 -0.499837040376 -744.301131914390 -0.032905826904 -744.303271149974 -0.002139235584 -744.303381063796 -0.000109913822 -744.303401018020 -0.000019954224 -744.303444289633 -0.000043271613 -744.303444739953 -0.000000450320 -744.303444679694 0.000000060258 -744.303444882976 -0.000000203281 -744.303444897701 -0.000000014725 -744.303444897941 -0.000000000240 -744.303444898031 -0.000000000091 -744.303444898018 0.000000000014 -744.303444898 17 7.417773487859e+02 -3.950559566492e+03 1.356806528464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23525759e-02 1.70281741e+00 -1.47400612e-03 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.038642193 -0.035308861 0.010338942 -0.038973114 -0.035465017 -0.010377395 -0.002779010 0.000519496 -0.000327211 0.052337708 0.009206788 0.002954420 -0.046033821 0.012025606 -0.002016485 -0.014945155 -0.022370648 0.008826753 0.012598225 -0.022213076 -0.008469039 -0.002027900 0.021049569 -0.008851123 0.001008845 0.019363928 0.007964653 -0.013084140 0.008453208 -0.004855773 0.012728942 0.008651930 0.005018435 0.006315866 0.006666469 -0.004151390 -0.006649654 0.006274415 0.003971030 -0.019585847 0.000537773 0.003184445 0.019858897 0.000556095 -0.003229067 -0.026723625 0.017362642 -0.003959513 0.027170333 0.017633846 0.004081665 0.000134028 -0.014343181 -0.000100458 0.006435799 -0.000804258 -0.000309936 -0.006399983 -0.000721833 0.000386197 -0.003371983 -0.005666413 0.003033078 0.003387418 -0.005733481 -0.003073874 -0.000099639 0.005382046 -0.003371154 0.000072384 0.005412799 0.003404123 -0.005662216 0.002578123 -0.000552794 0.005619735 0.002552777 0.000542787 -0.009948326 -0.000767297 0.003286018 0.009974038 -0.000833445 -0.003347332 0.052337708 0.014529213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.323753469638 -744.324726944238 -0.000973474600 -744.324697985795 0.000028958442 -744.324739043761 -0.000041057966 -744.324741084288 -0.000002040526 -744.324800356031 -0.000059271743 -744.324800281389 0.000000074642 -744.324800558886 -0.000000277497 -744.324800728187 -0.000000169300 -744.324800743862 -0.000000015675 -744.324800744873 -0.000000001011 -744.324800744935 -0.000000000062 -744.324800744946 -0.000000000011 -744.324800745 13 7.406359775389e+02 -3.912225129545e+03 1.338225474891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761125 -18.761120 -14.036697 -9.983758 -9.983750 -9.975186 -9.975185 -9.929334 -9.929329 -9.929028 -9.929024 -9.928632 -9.928627 -9.921731 -9.921730 -9.918945 -9.918941 -0.951911 -0.949692 -0.884974 -0.799764 -0.781470 -0.713193 -0.711560 -0.701688 -0.671317 -0.607713 -0.598258 -0.577972 -0.562270 -0.532861 -0.523824 -0.490077 -0.472675 -0.460385 -0.448672 -0.427964 -0.419547 -0.412354 -0.406949 -0.398697 -0.393234 -0.381196 -0.367380 -0.363385 -0.360266 -0.342885 -0.336728 -0.332010 -0.330099 -0.325386 -0.321871 -0.300515 -0.249447 -0.245760 -0.244887 -0.211040 -0.207406 -0.187611 -0.107860 -0.094931 -0.062174 -0.031514 -0.013669 -0.010643 0.075020 0.085069 0.095429 0.102898 0.109234 0.111143 0.112718 0.122278 0.124124 0.128194 0.136122 0.148549 0.156787 0.165802 0.188898 0.194314 0.203241 0.209464 0.212616 0.222283 0.224004 0.235329 0.244335 0.255958 0.261533 0.265593 0.272791 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15.953268 15.955816 15.956050 15.954794 15.954812 15.954202 15.954230 15.955675 15.955705 2.605103 2.654816 1.911692 1.537499 1.559246 1.660628 1.617401 1.661057 1.703712 1.652445 1.598609 1.559481 1.323138 1.574208 1.465095 1.438509 1.407615 1.288490 1.379846 1.416926 1.384620 1.467036 1.325895 1.315971 1.284623 1.397105 1.496849 1.867584 1.751953 1.563088 1.698814 1.622553 1.415542 1.398701 1.421456 1.227139 1.181451 1.380278 1.336194 2.165007 2.281149 1.670392 1.777445 1.794485 1.404082 1.619106 1.708664 1.693243 1.406222 1.701398 1.280548 1.793783 1.379770 1.384467 1.272900 1.136413 1.266063 1.299704 1.547714 1.188595 1.645213 1.684393 1.570920 1.451056 1.377932 1.442902 1.182016 1.489758 1.512584 1.296331 1.224630 1.403473 1.557630 1.576144 1.464672 1.512283 1.302813 1.432313 1.486653 1.884031 1.938184 1.713699 1.521196 1.825092 2.515733 1.589559 1.850770 1.702446 1.530569 1.754139 1.564662 1.757807 1.864508 1.957353 1.755013 1.889392 1.594721 2.334998 2.017371 1.886576 2.383589 1.856223 1.957634 2.097391 2.077804 2.227585 2.191561 1.644934 2.339566 2.154810 2.436841 2.175350 2.694039 2.726719 2.465764 2.497814 2.236624 1.994834 2.160007 2.327748 2.672184 2.431972 2.753996 2.528659 2.507400 2.558701 2.470233 2.847007 2.697003 2.831804 2.892778 2.933522 2.928037 2.865631 2.904307 2.839852 2.849867 2.807660 2.861370 2.901354 2.905315 2.984857 2.746589 2.681028 2.741311 2.578193 2.804661 3.150988 2.728262 2.651290 2.925216 2.693647 2.841614 2.964950 2.938163 3.947523 4.969298 5.041207 57.412026 57.411515 57.405400 57.406183 57.403036 57.403345 57.402382 57.402911 57.396583 57.395285 57.396914 57.399273 57.382141 57.381811 80.070383 105.842906 105.844635 7.406359775389D+02 PT1492.300S 2017-07-23T01:19:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.217852 -0.218844 -0.485878 0.300147 0.295401 0.224595 0.225341 -0.374997 -0.375176 -0.375211 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 1.13256 0.85913 0.97625 0.87762 1.14086 1.20496 1.01266 0.27858 0.37040 0.37668 1.13256 0.85913 0.97624 0.87765 1.14073 1.20499 1.01275 0.27851 0.37049 0.37672 1.15908 0.83112 0.81621 0.78103 0.94435 1.04286 1.14077 0.07545 0.24361 0.45097 1.17440 0.81394 0.76468 0.36162 0.85119 0.91097 0.79926 -0.08587 -0.02797 0.13585 1.17440 0.81394 0.76468 0.36161 0.85118 0.91095 0.79928 -0.08587 -0.02793 0.13578 1.17430 0.81394 0.74958 0.44785 0.90788 0.89571 0.82179 -0.17497 -0.03791 0.19989 1.17430 0.81394 0.74958 0.44780 0.90789 0.89570 0.82181 -0.17496 -0.03787 0.19984 1.17433 0.81408 0.75128 0.52666 0.94088 0.89122 0.80014 0.13595 0.10643 0.22960 1.17433 0.81408 0.75128 0.52666 0.94087 0.89121 0.80017 0.13593 0.10650 0.22956 1.17442 0.81401 0.75649 0.55751 0.92735 0.90964 0.76239 0.09891 0.12255 0.22511 1.17442 0.81401 0.75649 0.55751 0.92734 0.90961 0.76243 0.09888 0.12258 0.22508 1.17445 0.81410 0.75908 0.53756 0.91397 0.91544 0.76368 -0.03480 0.16008 0.21816 1.17445 0.81410 0.75908 0.53756 0.91397 0.91539 0.76373 -0.03481 0.16010 0.21813 1.17437 0.81419 0.75177 0.53045 0.93049 0.89457 0.79320 0.11600 0.03998 0.21249 1.17437 0.81419 0.75177 0.53045 0.93049 0.89453 0.79323 0.11603 0.04001 0.21244 1.17461 0.81388 0.79110 0.48509 0.90259 0.88121 0.71065 0.13247 0.12576 0.17541 1.17461 0.81388 0.79110 0.48511 0.90254 0.88121 0.71070 0.13245 0.12578 0.17540 0.45381 0.12214 0.51516 0.20793 0.51515 0.20793 0.51381 0.25475 0.51381 0.25475 0.51534 0.25217 0.51534 0.25217 0.51479 0.24837 0.51479 0.24836 0.51289 0.31738 0.51289 0.31735 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.229692 -0.229760 -0.485438 0.301920 0.301971 0.201940 0.201965 -0.370558 -0.370584 -0.348359 -0.348348 -0.221722 -0.221708 -0.257494 -0.257511 -0.192777 -0.192791 0.424052 0.276914 0.276920 0.231445 0.231445 0.232489 0.232487 0.236844 0.236850 0.169735 0.169766 0.00000 4.05204308e-04 2.06629160e+00 2.46320545e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 5.2520 0.0001 5.2520 -71.9136 -104.6639 -102.3093 -0.0032 -1.2617 0.0015 21.0487 -11.7017 -9.3470 -0.0032 -1.2617 0.0015 -0.0211 74.7801 0.0321 -0.0001 -4.0018 0.0027 -0.0043 1.8783 0.0115 15.0245 -3311.2061 -1665.9872 -299.1818 0.0580 -43.8016 0.0013 -0.0755 1.1373 -0.0586 -801.8830 -745.6372 -314.7164 0.0201 48.6713 0.0288 0 -744.3248007 9.684E-9 1.192E-4 15.6491835,-8.6998957,-6.9492878,-0.0023707,-0.9380675,0.0011076 C01 [X(C14H11N1O2)] 0.0004052 2.0662916 0.0000246 @ 0.000106991 -0.000113382 0.000027321 -0.000074686 -0.000098965 -0.000036140 -0.000000577 0.000582213 -0.000008733 0.000003547 -0.000171558 0.000065909 -0.000000779 -0.000175299 -0.000056357 -0.000214931 -0.000048562 0.000041435 0.000196707 -0.000031127 -0.000040077 0.000125187 -0.000283553 0.000024354 -0.000135384 -0.000282638 -0.000020453 0.000102104 -0.000057338 0.000019470 -0.000089194 -0.000062169 -0.000025230 -0.000088108 -0.000039139 -0.000030853 0.000102287 -0.000033506 0.000032939 0.000071957 0.000034583 0.000042669 -0.000088387 0.000033912 -0.000041751 -0.000216124 0.000314764 -0.000104361 0.000190397 0.000271571 0.000115403 0.000002524 0.000058727 0.000003013 -0.000059803 0.000080726 0.000013976 0.000062277 0.000082518 -0.000017279 0.000024087 0.000027280 -0.000018656 -0.000023805 0.000030117 0.000019292 0.000007018 -0.000019956 0.000033977 -0.000007114 -0.000021746 -0.000035506 0.000047477 -0.000001856 -0.000021559 -0.000044383 -0.000002266 0.000022070 0.000187087 -0.000039087 -0.000016669 -0.000186372 -0.000034263 0.000011797 214.1552999999999 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,16,17,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:28O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s6;s2s7;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000148482 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,16,17,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:28O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s6;s2s7;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25598.inp" -scrdir="/scratch/" chk=000148482-Freq.chk nprocshared=8 mem=21GB #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 000148482 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000581 0.000119 0.009166 0.004246 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.354157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.0388774307 192 452 192 59 59 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 28 28 28 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 0 214.1552999999999 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,16,17,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:28O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s6;s2s7;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.223535 0.000000 2.757026 2.756717 0.000000 3.007586 3.954533 1.403340 0.000000 3.954912 3.007353 1.403333 2.518070 0.000000 2.438949 4.506303 2.459887 1.444138 3.774284 0.000000 4.506743 2.438888 2.459909 3.774272 1.444148 4.914239 0.000000 4.422193 5.034123 2.482007 1.427840 3.066714 2.461002 4.390243 0.000000 5.034454 4.421961 2.481985 3.066754 1.427835 4.390306 2.460995 3.090303 0.000000 3.667551 5.870161 3.755820 2.478973 4.975846 1.423655 6.206685 2.817499 5.356109 0.000000 5.870606 3.667575 3.755828 4.975828 2.478977 6.206694 1.423648 5.356017 2.817489 7.444003 0.000000 5.177507 6.265268 3.761292 2.466277 4.460591 2.829709 5.793836 1.405701 4.363690 2.426487 6.748662 0.000000 6.265630 5.177351 3.761265 4.460603 2.466267 5.793889 2.829694 4.363634 1.405689 6.748739 2.426476 5.580277 0.000000 4.891537 6.641861 4.278616 2.875723 5.271071 2.469036 6.592963 2.460868 5.365011 1.403517 7.694539 1.419469 6.677518 0.000000 6.642303 4.891505 4.278629 5.271087 2.875743 6.593019 2.469040 5.364940 2.460880 7.694599 1.403515 6.677480 1.419483 7.749966 0.000000 1.268193 4.177690 2.939669 2.563897 4.285790 1.471398 5.149706 3.837635 5.150933 2.471639 6.511914 4.298911 6.498706 3.780991 7.105435 0.000000 4.177976 1.268237 2.939551 4.285609 2.563788 5.149509 1.471349 5.150736 3.837538 6.511698 2.471670 6.498493 4.298853 7.105184 3.781001 5.056099 0.000000 2.006396 2.005900 1.042136 2.085029 2.085002 2.625575 2.625522 3.360771 3.360771 4.029969 4.029923 4.526659 4.526643 4.813924 4.813916 2.569317 2.569071 0.000000 5.131535 5.110143 2.731680 2.185190 2.810981 3.455357 4.031488 1.092858 2.581736 3.908915 4.778818 2.162073 3.656546 3.442680 4.645362 4.736950 4.973759 3.707849 0.000000 5.110345 5.131230 2.731624 2.811051 2.185169 4.031562 3.455343 2.581853 1.092862 4.778959 3.908904 3.656739 2.162076 4.645537 3.442701 4.973894 4.736821 3.707840 2.224567 0.000000 3.901435 6.487402 4.625910 3.462982 5.910621 2.168966 7.082378 3.915065 6.355245 1.097727 8.364238 3.428882 7.753190 2.173642 8.674411 2.636215 7.257277 4.724952 5.006315 5.781609 0.000000 6.487832 3.901535 4.625909 5.910583 3.462978 7.082360 2.168943 6.355138 3.915058 8.364205 1.097731 7.753088 3.428886 8.674317 2.173652 7.257469 2.636276 4.724874 5.781476 5.006306 9.250540 0.000000 6.257321 7.121346 4.639993 3.450384 5.131518 3.925267 6.434662 2.161311 4.822607 3.421951 7.242463 1.095937 5.874036 2.182479 7.019233 5.394241 7.241719 5.475354 2.472463 4.075571 4.339848 8.252771 0.000000 7.121675 6.257154 4.639961 5.131543 3.450374 6.434733 3.925256 4.822573 2.161301 7.242572 3.421943 5.874072 1.095941 7.019315 2.182488 7.241929 5.394186 5.475349 4.075379 2.472468 8.252904 4.339859 6.015397 0.000000 5.828826 7.702205 5.372763 3.969843 6.345670 3.461793 7.675648 3.451086 6.360465 2.177770 8.753432 2.189319 7.633095 1.094148 8.753758 4.649267 8.188958 5.890503 4.342471 5.574944 2.516997 9.741426 2.521520 7.890433 0.000000 7.702656 5.828839 5.372771 6.345676 3.969858 7.675701 3.461800 6.360371 3.451089 8.753486 2.177782 7.633031 2.189328 8.753742 1.094144 8.189216 4.649309 5.890495 5.574736 4.342483 9.741519 2.517036 7.890315 2.521523 9.733073 0.000000 2.067963 5.167358 4.045336 3.515665 5.385713 2.184474 6.258953 4.644507 6.180539 2.597960 7.616070 4.829624 7.537550 4.000965 8.190494 1.118130 6.114994 3.674577 5.629137 5.905406 2.276447 8.352447 5.902244 8.229689 4.667867 9.269770 0.000000 5.167522 2.067976 4.045238 5.385540 3.515641 6.258717 2.184502 6.180380 4.644536 7.615813 2.598150 7.537358 4.829734 8.190228 4.001152 6.114906 1.118120 3.674290 5.905344 5.629128 8.352191 2.276683 8.229516 5.902369 9.269492 4.668109 7.148345 0.000000 C14H11NO2 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 0 214.1552999999999 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,16,17,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:28O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s1s6;s2s7;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7760287 0.3383283 0.2522061 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= 7750 NPrTT= 40293 LenC2= 7070 LenP2D= 23757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.94D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -744.070738240582 -744.139812716300 -0.069074475718 -744.209483279735 -0.069670563436 -743.818106659972 0.391376619763 -744.296329765698 -0.478223105726 -744.321500383280 -0.025170617582 -744.324511410008 -0.003011026728 -744.324706853917 -0.000195443909 -744.324719446229 -0.000012592312 -744.324722786773 -0.000003340544 -744.324795397391 -0.000072610618 -744.324795669662 -0.000000272271 -744.324795625118 0.000000044544 -744.324795725455 -0.000000100337 -744.324795731652 -0.000000006197 -744.324795731893 -0.000000000241 -744.324795731930 -0.000000000037 -744.324795731943 -0.000000000012 -744.324795732 18 7.406360084783e+02 -3.912225206023e+03 1.338225524382e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379290. IVT= 132202 IEndB= 132202 NGot= 2818572288 MDV= 2646787431 LenX= 2646787431 LenY= 2646750126 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255503. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.02D-15 1.15D-09 XBig12= 9.67D+02 2.29D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.02D-15 1.15D-09 XBig12= 1.92D+02 3.17D+00. 84 vectors produced by pass 2 Test12= 9.02D-15 1.15D-09 XBig12= 1.05D+00 1.03D-01. 84 vectors produced by pass 3 Test12= 9.02D-15 1.15D-09 XBig12= 1.49D-03 3.70D-03. 65 vectors produced by pass 4 Test12= 9.02D-15 1.15D-09 XBig12= 3.56D-07 5.53D-05. 13 vectors produced by pass 5 Test12= 9.02D-15 1.15D-09 XBig12= 4.93D-11 8.18D-07. 2 vectors produced by pass 6 Test12= 9.02D-15 1.15D-09 XBig12= 7.36D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 416 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.692 -0.002 192.224 3.214 -0.002 81.421 561.706 0.000 460.363 8.723 -0.007 139.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1271.300S 2017-07-23T01:24:11.000+02:00 -18.76112 -18.76112 -14.03670 -9.98376 -9.98375 -9.97519 -9.97518 -9.92933 -9.92933 -9.92903 -9.92902 -9.92863 -9.92863 -9.92173 -9.92173 -9.91894 -9.91894 -0.95191 -0.94969 -0.88497 -0.79976 -0.78147 -0.71319 -0.71156 -0.70169 -0.67132 -0.60771 -0.59826 -0.57797 -0.56227 -0.53286 -0.52382 -0.49008 -0.47267 -0.46038 -0.44867 -0.42796 -0.41955 -0.41235 -0.40695 -0.39870 -0.39323 -0.38120 -0.36738 -0.36338 -0.36027 -0.34288 -0.33673 -0.33201 -0.33010 -0.32538 -0.32187 -0.30051 -0.24945 -0.24576 -0.24489 -0.21104 -0.20741 -0.18761 -0.10786 -0.09493 -0.06217 -0.03151 -0.01367 -0.01064 0.07502 0.08507 0.09543 0.10290 0.10923 0.11114 0.11272 0.12228 0.12413 0.12820 0.13612 0.14855 0.15679 0.16580 0.18890 0.19432 0.20324 0.20947 0.21262 0.22228 0.22400 0.23534 0.24434 0.25596 0.26154 0.26559 0.27279 0.28564 0.28962 0.29361 0.29724 0.32250 0.32621 0.33010 0.34102 0.34362 0.35304 0.35666 0.36380 0.37097 0.37203 0.37396 0.37938 0.38152 0.39492 0.39893 0.39918 0.40263 0.40591 0.41200 0.41357 0.42450 0.43931 0.45251 0.46766 0.47891 0.47965 0.49333 0.51681 0.52446 0.52794 0.53490 0.56792 0.59007 0.60633 0.60710 0.61397 0.62047 0.62385 0.63418 0.64292 0.68508 0.69070 0.70220 0.70588 0.71180 0.74144 0.78925 0.80878 0.86893 0.87219 0.88441 0.89765 0.90044 0.91216 0.92553 0.94404 0.94706 0.97767 0.99030 0.99328 1.01222 1.03991 1.08267 1.09668 1.10341 1.14495 1.17040 1.17235 1.19546 1.21875 1.22626 1.29602 1.29700 1.31717 1.45039 1.46374 1.52093 1.72131 1.72913 22.25159 22.31035 22.49309 22.50181 22.54934 22.55326 22.58040 22.58327 22.65387 22.65573 22.65957 22.67631 22.76165 22.76231 31.54425 41.53388 41.54506 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.229697 -0.229765 -0.485455 0.301929 0.301980 0.201948 0.201973 -0.370552 -0.370579 -0.348365 -0.348355 -0.221725 -0.221712 -0.257496 -0.257512 -0.192768 -0.192782 0.424053 0.276906 0.276912 0.231449 0.231449 0.232488 0.232486 0.236844 0.236850 0.169732 0.169764 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 O O N C C C C C C C C C C C C C C -0.229697 -0.229765 -0.061402 0.301929 0.301980 0.201948 0.201973 -0.093646 -0.093667 -0.116916 -0.116906 0.010763 0.010775 -0.020651 -0.020662 -0.023035 -0.023018 0.00000 -2.95755131e-04 -2.06627554e+00 -1.73495640e-04 2.84692296e+02 -1.58372068e-03 1.92224268e+02 3.21352072e+00 -2.44993860e-03 8.14206554e+01 -5.0672 -0.0006 -0.0005 -0.0003 5.3576 9.1328 48.9637 57.6241 75.1690 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 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 48.9624 57.6201 75.1689 128.3374 138.3911 177.1748 183.6950 205.2719 232.8306 287.9532 305.1565 319.0046 365.9050 434.6160 446.8611 448.3007 468.4685 533.3526 536.8184 576.2060 611.8485 647.8182 651.1337 716.9244 728.7073 749.3507 765.7869 769.0077 780.3559 806.9686 852.2710 859.7695 887.9180 904.5908 944.7388 952.9536 976.6326 981.2130 986.1845 997.2443 1039.5798 1049.1054 1119.0413 1119.1038 1176.9333 1179.7065 1204.4477 1215.5967 1228.0696 1248.4057 1305.5728 1335.6694 1365.1169 1376.2924 1398.4395 1406.4488 1436.0930 1439.8271 1445.3390 1477.8410 1519.6598 1555.0879 1589.8725 1592.9462 1596.7158 1621.1611 1623.2923 2888.5757 2889.5154 3119.1424 3119.2267 3135.8333 3136.6634 3161.7321 3165.1286 3172.7311 3177.1666 3203.2354 7.3097 4.2742 5.2574 7.0529 5.4177 6.8898 6.8345 3.1093 4.1152 2.9073 3.4972 8.6428 4.1093 8.1356 3.0847 3.3004 5.7890 2.8994 3.3628 6.0571 6.4432 6.2824 6.3181 2.4676 4.5541 1.2951 1.2306 1.6177 4.5451 4.8404 5.5132 1.4017 1.3267 4.9495 1.4206 1.4683 1.6018 1.6297 1.4007 1.3126 2.2654 2.2074 2.1435 1.8136 1.0719 1.0951 2.4133 2.6906 2.0200 1.5178 1.6468 2.2271 3.0019 1.8807 1.6142 2.8210 2.4890 2.6460 2.6992 2.5616 2.9810 6.8036 5.9872 3.0347 6.8225 6.2257 3.0726 1.0854 1.0855 1.0884 1.0884 1.0882 1.0886 1.0935 1.0949 1.0995 1.0972 1.0802 0.0103 0.0084 0.0175 0.0684 0.0611 0.1274 0.1359 0.0772 0.1314 0.1420 0.1919 0.5182 0.3242 0.9054 0.3629 0.3908 0.7485 0.4859 0.5710 1.1849 1.4211 1.5534 1.5783 0.7472 1.4248 0.4285 0.4252 0.5636 1.6307 1.8571 2.3595 0.6105 0.6163 2.3863 0.7470 0.7856 0.9001 0.9245 0.8026 0.7691 1.4425 1.4314 1.5815 1.3383 0.8748 0.8979 2.0627 2.3425 1.7949 1.3937 1.6538 2.3410 3.2960 2.0989 1.8599 3.2878 3.0245 3.2319 3.3222 3.2962 4.0561 9.6939 8.9166 4.5370 10.2482 9.6404 4.7703 5.3359 5.3398 6.2389 6.2394 6.3050 6.3105 6.4402 6.4626 6.5210 6.5254 6.5302 0.0007 3.5269 1.2285 1.7063 0.5265 11.9234 1.6396 1.9167 0.3622 1.9378 12.3863 7.9729 6.1941 0.7475 26.1347 1.1567 0.2791 14.5857 0.6722 0.2752 6.3448 20.5093 20.0140 29.8797 2.8654 33.0156 18.3796 182.2267 14.6739 2.2428 34.5371 0.8957 0.5882 2.8718 0.6320 0.0114 12.6376 1.1799 1.9852 0.9480 18.0655 2.7604 6.6267 0.0702 7.2566 0.6154 122.2619 87.9037 31.1328 9.3690 2.9332 150.7724 7.6552 8.5324 45.3837 1.9654 273.6197 6.2841 12.3313 20.3031 318.7812 235.7243 280.9509 267.8612 36.4364 112.4152 27.2633 216.8855 74.9405 16.7083 3.0078 2.7890 14.9243 37.5401 3.3670 11.7041 13.9983 102.6503 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.08 0.32 0.01 -0.08 -0.32 0.00 0.03 0.00 0.00 0.02 -0.01 0.00 0.02 0.01 0.00 -0.01 0.06 0.00 -0.01 -0.06 -0.02 0.06 -0.11 0.02 0.06 0.11 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.03 0.07 -0.17 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