Gaussian 09 GINC-KIMIK2026 CBGUSER 000145577 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.15519999999992 1 1 AuxInfo=1/0/N:16,13,12,14,15,11,8,9,10,5,7,6,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.2/rA:27NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s1s2;s1;s4s6;s6;s2;s2;s7;s8;s11s12;s9;s10;s14s15;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16369.inp" -scrdir="/scratch/" chk=000145577.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145577 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 (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 1 1 2 2 2 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 5 6 5 9 10 4 7 17 18 7 8 11 12 19 14 20 15 21 13 22 13 23 24 16 25 16 26 27 1.4092 1.4443 1.4249 1.5321 1.379 1.3802 1.2654 1.431 1.1293 1.1215 1.437 1.3974 1.4023 1.3933 1.0845 1.3965 1.1101 1.3937 1.1021 1.3893 1.0932 1.4155 1.095 1.0945 1.3986 1.1007 1.4027 1.0998 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 5 9 1 3 1 1 1 2 2 17 1 1 7 4 4 6 6 6 12 2 2 14 2 2 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 1 1 1 2 2 2 3 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 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 9 10 10 4 7 2 17 18 17 18 18 7 8 8 6 11 11 12 19 19 14 20 20 15 21 21 13 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 27 27 121.7061 108.4099 129.847 119.2134 120.3862 120.3844 110.5653 110.0224 109.7794 110.7524 111.2638 107.0978 109.1726 108.6677 103.6955 134.5423 121.7496 107.2984 131.8297 120.8708 116.3415 122.3705 121.2821 120.2043 118.2882 121.5048 120.2464 118.4913 121.2621 116.9486 120.5619 122.4891 122.2515 119.2853 118.4628 121.8375 119.5416 118.6199 120.0599 119.2698 120.67 120.0255 119.5614 120.4127 119.0734 120.5408 120.3857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 6 3 3 3 6 6 6 3 3 5 5 9 9 9 10 10 10 5 5 10 10 5 5 9 9 1 3 3 1 1 8 8 1 1 7 7 4 4 6 6 6 6 19 19 2 2 20 20 2 2 21 21 7 7 22 22 8 8 23 23 9 9 25 25 10 10 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 6 6 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 12 12 12 12 14 14 14 14 15 15 15 15 3 3 5 5 5 5 5 5 6 6 6 6 5 5 5 5 5 5 9 9 9 9 10 10 10 10 4 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 4 4 2 17 18 2 17 18 7 8 7 8 1 17 18 1 17 18 14 20 14 20 15 21 15 21 7 6 11 4 11 4 11 12 19 12 19 13 22 13 22 13 23 13 23 16 25 16 25 16 26 16 26 12 24 12 24 11 24 11 24 15 27 15 27 14 27 14 27 178.8027 0.8117 -77.9811 40.0777 161.0583 99.5357 -142.4054 -21.4248 -0.9266 -179.5971 -178.7003 2.6292 67.4265 -52.8765 -170.3603 -111.1247 128.5722 11.0884 -179.4193 -0.0055 -0.868 178.5458 179.4691 -0.6995 0.9349 -179.2337 -0.3152 -0.2909 179.317 0.7428 -178.9167 179.6285 -0.031 178.5958 -0.5281 0.1149 -179.009 -179.7199 0.0472 -0.1561 179.6109 -0.0126 -179.7942 179.1216 -0.6601 0.368 -179.8488 -179.0265 0.7566 -0.5007 179.6869 179.6726 -0.1398 0.2599 179.9047 -179.5023 0.1425 -0.1825 -179.8304 179.6009 -0.0471 0.06 179.9584 -179.7201 0.1784 0.0059 -179.8927 179.8166 -0.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6430 LenP2D= 21838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.33D-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 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00624 0.01243 0.01451 0.01608 0.01733 0.01767 0.01972 0.01994 0.02052 0.02065 0.02066 0.02079 0.02096 0.02104 0.02121 0.02142 0.02142 0.02150 0.02153 0.02162 0.05059 0.05457 0.06714 0.09684 0.12874 0.15563 0.15976 0.16000 0.16000 0.16000 0.16001 0.16011 0.16047 0.16097 0.20616 0.21848 0.22010 0.22063 0.22318 0.22875 0.23614 0.23729 0.24655 0.26146 0.28272 0.30828 0.31835 0.32332 0.32893 0.33117 0.33530 0.33651 0.33723 0.34004 0.34242 0.34299 0.34469 0.35320 0.35618 0.39308 0.39863 0.41729 0.42247 0.42424 0.43286 0.44942 0.45722 0.46359 0.46615 0.47586 0.48206 0.48757 0.50850 0.55562 RFO step: Lambda=-1.08528876D-06. 1 2 3 0.00204688 0.00000172 0.00000000 0.00000115 0.00000060 0.00000060 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 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.76876 2.69365 2.63831 2.91089 2.60163 2.59559 2.49056 2.67329 2.08354 2.08090 2.70949 2.66747 2.67287 2.66401 2.06851 2.64957 2.06990 2.65047 2.06456 2.65636 2.06573 2.70140 2.06902 2.06711 2.67449 2.06432 2.67424 2.06430 2.06688 2.05352 1.91271 2.31653 2.05803 2.10271 2.12226 1.87204 1.91462 1.95601 1.90339 1.95184 1.85658 1.87489 1.91861 1.81562 2.34184 2.12557 1.90972 2.25759 2.11585 2.03135 2.14561 2.10619 2.09301 2.02894 2.16120 2.09826 2.04623 2.13868 2.04401 2.10559 2.13357 2.13211 2.07756 2.07350 2.11748 2.08939 2.07631 2.08692 2.07671 2.11956 2.08269 2.08106 2.11943 2.08322 2.10048 2.09948 3.11923 0.00499 -1.47266 0.57827 2.70395 1.63385 -2.59840 -0.47272 -0.01007 -3.13155 -3.11869 0.04302 0.97062 -1.10807 3.12120 -2.19115 2.01334 -0.04057 3.12041 -0.03008 -0.00077 3.13193 -3.12146 0.01766 -0.00080 3.13831 0.00263 -0.00919 3.12542 0.01169 -3.12360 3.13631 0.00103 3.11917 -0.01315 0.00053 -3.13179 -3.13660 0.00056 -0.00270 3.13446 -0.00034 -3.13814 3.13221 -0.00559 0.00104 -3.13794 -3.13094 0.01325 0.00206 -3.13802 -3.13693 0.00618 0.00290 3.13980 -3.13419 0.00272 -0.00143 -3.13837 3.13637 -0.00057 0.00022 -3.14135 3.13914 -0.00243 -0.00175 3.13982 3.13830 -0.00332 0.00027 -0.00012 -0.00015 -0.00010 0.00000 -0.00001 0.00006 0.00021 -0.00007 0.00002 -0.00012 0.00003 -0.00010 0.00016 0.00003 0.00001 -0.00004 0.00003 -0.00002 0.00023 -0.00002 -0.00005 0.00000 0.00000 0.00006 -0.00002 0.00004 -0.00002 -0.00001 -0.00017 0.00002 0.00016 -0.00025 0.00020 0.00005 -0.00007 -0.00005 -0.00013 0.00000 0.00008 0.00002 0.00005 -0.00002 0.00008 -0.00010 0.00002 0.00003 -0.00011 0.00008 -0.00002 0.00008 -0.00006 0.00001 0.00000 -0.00001 -0.00003 -0.00005 0.00008 -0.00004 0.00009 -0.00005 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00007 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00007 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00004 -0.00001 -0.00001 -0.00006 -0.00004 -0.00004 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00006 0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00052 0.00003 0.00009 -0.00038 0.00001 0.00002 0.00018 0.00016 -0.00007 -0.00005 -0.00016 -0.00004 -0.00001 0.00007 0.00003 -0.00002 -0.00008 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00002 -0.00023 0.00030 -0.00008 -0.00019 0.00017 0.00004 -0.00020 0.00009 -0.00030 -0.00004 0.00005 -0.00003 0.00032 0.00001 -0.00009 0.00004 0.00005 -0.00011 0.00007 0.00004 -0.00004 0.00007 -0.00003 0.00001 0.00000 -0.00002 -0.00004 -0.00004 0.00007 -0.00003 0.00008 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00004 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00024 0.00014 0.00204 0.00179 0.00180 0.00155 0.00130 0.00132 -0.00006 -0.00007 0.00041 0.00040 -0.00188 -0.00163 -0.00179 -0.00074 -0.00050 -0.00065 0.00077 0.00017 -0.00038 -0.00098 -0.00073 -0.00090 0.00044 0.00028 -0.00017 0.00014 0.00005 -0.00004 0.00004 -0.00004 0.00004 -0.00004 0.00006 -0.00005 0.00005 0.00008 0.00006 -0.00002 -0.00004 0.00003 0.00004 -0.00007 -0.00006 0.00010 -0.00004 0.00074 0.00061 -0.00022 -0.00022 -0.00004 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00011 0.00002 0.00025 0.00016 -0.00005 0.00003 -0.00005 0.00004 0.00126 -0.00027 -0.00043 0.00031 -0.00003 -0.00004 -0.00035 0.00035 -0.00010 0.00009 -0.00017 0.00008 -0.00023 0.00026 0.00005 0.00008 -0.00001 0.00007 -0.00002 0.00042 -0.00006 -0.00008 0.00001 -0.00001 0.00012 -0.00005 0.00004 -0.00003 0.00000 -0.00015 -0.00045 0.00056 -0.00051 0.00045 0.00008 0.00018 -0.00020 0.00015 -0.00014 0.00033 -0.00011 -0.00017 -0.00009 0.00036 -0.00033 -0.00003 0.00011 -0.00035 0.00024 -0.00003 0.00032 -0.00030 0.00004 0.00005 -0.00009 -0.00003 -0.00028 0.00031 -0.00016 0.00038 -0.00022 -0.00005 -0.00007 0.00013 0.00003 -0.00013 0.00009 -0.00014 0.00004 0.00011 -0.00006 0.00000 0.00006 0.00011 0.00001 -0.00012 -0.00076 0.00040 -0.00009 -0.00022 -0.00020 -0.00159 -0.00173 -0.00171 -0.00034 0.00001 0.00108 0.00142 0.00043 0.00058 0.00082 0.00140 0.00155 0.00179 0.00071 -0.00012 -0.00028 -0.00110 -0.00101 -0.00121 -0.00001 -0.00021 -0.00028 0.00008 0.00006 0.00017 0.00019 -0.00012 -0.00010 -0.00025 0.00005 0.00014 0.00044 0.00001 -0.00005 -0.00001 -0.00007 -0.00007 -0.00002 -0.00036 -0.00031 0.00031 0.00022 0.00120 0.00111 0.00027 0.00025 0.00047 0.00046 0.00007 0.00003 0.00014 0.00009 -0.00003 0.00001 -0.00009 -0.00004 -0.00005 -0.00044 0.00003 -0.00035 -0.00023 0.00016 -0.00021 0.00017 0.00074 -0.00024 -0.00034 -0.00007 -0.00003 -0.00002 -0.00016 0.00051 -0.00017 0.00003 -0.00033 0.00004 -0.00023 0.00034 0.00008 0.00006 -0.00009 0.00006 -0.00004 0.00046 -0.00005 -0.00008 0.00001 -0.00001 0.00014 -0.00007 0.00008 -0.00005 -0.00002 -0.00038 -0.00015 0.00048 -0.00071 0.00062 0.00012 -0.00002 -0.00011 -0.00015 -0.00018 0.00038 -0.00014 0.00014 -0.00008 0.00027 -0.00030 0.00002 0.00001 -0.00028 0.00028 -0.00007 0.00039 -0.00032 0.00005 0.00005 -0.00011 -0.00007 -0.00032 0.00039 -0.00019 0.00046 -0.00027 -0.00006 -0.00008 0.00014 0.00002 -0.00015 0.00013 -0.00019 0.00003 0.00015 -0.00006 -0.00002 0.00008 0.00014 -0.00001 -0.00013 -0.00100 0.00054 0.00195 0.00157 0.00160 -0.00005 -0.00043 -0.00039 -0.00040 -0.00006 0.00148 0.00182 -0.00145 -0.00105 -0.00096 0.00066 0.00105 0.00115 0.00148 0.00006 -0.00066 -0.00208 -0.00175 -0.00211 0.00043 0.00007 -0.00045 0.00021 0.00011 0.00013 0.00023 -0.00016 -0.00006 -0.00029 0.00012 0.00009 0.00050 0.00009 0.00000 -0.00002 -0.00011 -0.00004 0.00002 -0.00043 -0.00037 0.00041 0.00018 0.00194 0.00172 0.00005 0.00003 0.00043 0.00041 0.00007 0.00003 0.00016 0.00012 -0.00004 0.00000 -0.00010 -0.00006 0.00006 -0.00042 0.00029 -0.00019 -0.00029 0.00019 -0.00027 0.00021 2.76950 2.69341 2.63797 2.91082 2.60160 2.59556 2.49040 2.67380 2.08337 2.08093 2.70916 2.66751 2.67264 2.66435 2.06859 2.64964 2.06982 2.65053 2.06452 2.65683 2.06568 2.70132 2.06903 2.06710 2.67462 2.06425 2.67432 2.06425 2.06687 2.05315 1.91256 2.31700 2.05732 2.10333 2.12238 1.87202 1.91451 1.95586 1.90321 1.95222 1.85644 1.87503 1.91853 1.81588 2.34154 2.12559 1.90973 2.25731 2.11613 2.03127 2.14601 2.10586 2.09306 2.02899 2.16109 2.09819 2.04592 2.13907 2.04382 2.10606 2.13330 2.13206 2.07748 2.07364 2.11750 2.08924 2.07644 2.08673 2.07674 2.11971 2.08264 2.08104 2.11951 2.08336 2.10047 2.09936 3.11823 0.00553 -1.47071 0.57984 2.70555 1.63380 -2.59883 -0.47312 -0.01047 -3.13162 -3.11720 0.04484 0.96918 -1.10913 3.12024 -2.19049 2.01440 -0.03943 3.12188 -0.03003 -0.00143 3.12985 -3.12321 0.01555 -0.00037 3.13838 0.00218 -0.00898 3.12553 0.01182 -3.12337 3.13616 0.00097 3.11888 -0.01304 0.00063 -3.13129 -3.13651 0.00056 -0.00273 3.13434 -0.00039 -3.13812 3.13177 -0.00596 0.00145 -3.13776 -3.12900 0.01497 0.00210 -3.13799 -3.13649 0.00659 0.00297 3.13983 -3.13402 0.00284 -0.00147 -3.13837 3.13627 -0.00063 0.00028 3.14142 3.13943 -0.00262 -0.00204 3.14001 3.13803 -0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000064 0.007169 0.002047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.232172e-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 1 1 2 2 2 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 5 6 5 9 10 4 7 17 18 7 8 11 12 19 14 20 15 21 13 22 13 23 24 16 25 16 26 27 1.4652 1.4254 1.3961 1.5404 1.3767 1.3735 1.3179 1.4146 1.1026 1.1012 1.4338 1.4116 1.4144 1.4097 1.0946 1.4021 1.0953 1.4026 1.0925 1.4057 1.0931 1.4295 1.0949 1.0939 1.4153 1.0924 1.4151 1.0924 1.0937 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-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 = 0.0|-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 3 3 5 5 5 9 1 3 1 1 1 2 2 17 1 1 7 4 4 6 6 6 12 2 2 14 2 2 15 7 7 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 1 1 1 2 2 2 3 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 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 9 10 10 4 7 2 17 18 17 18 18 7 8 8 6 11 11 12 19 19 14 20 20 15 21 21 13 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 27 27 117.6583 109.5902 132.7272 117.9164 120.4764 121.5968 107.26 109.6994 112.0712 109.056 111.8322 106.3742 107.4231 109.928 104.0272 134.1773 121.7861 109.4189 129.3506 121.2293 116.3876 122.9345 120.6757 119.9205 116.2499 123.8275 120.2217 117.2406 122.5376 117.1132 120.6417 122.2446 122.1611 119.0355 118.803 121.3225 119.7132 118.9637 119.5715 118.9866 121.4417 119.3296 119.2361 121.4342 119.3598 120.3486 120.2916 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 6 3 3 3 6 6 6 3 3 5 5 9 9 9 10 10 10 5 5 10 10 5 5 9 9 1 3 3 1 1 8 8 1 1 7 7 4 4 6 6 6 6 19 19 2 2 20 20 2 2 21 21 7 7 22 22 8 8 23 23 9 9 25 25 10 10 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 6 6 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 12 12 12 12 14 14 14 14 15 15 15 3 3 5 5 5 5 5 5 6 6 6 6 5 5 5 5 5 5 9 9 9 9 10 10 10 10 4 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 4 4 2 17 18 2 17 18 7 8 7 8 1 17 18 1 17 18 14 20 14 20 15 21 15 21 7 6 11 4 11 4 11 12 19 12 19 13 22 13 22 13 23 13 23 16 25 16 25 16 26 16 26 12 24 12 24 11 24 11 24 15 27 15 27 14 27 14 178.7186 0.2857 -84.3774 33.1323 154.9249 93.6127 -148.8776 -27.085 -0.5772 -179.4249 -178.6876 2.4647 55.6127 -63.4878 178.8317 -125.5436 115.356 -2.3245 178.7861 -1.7237 -0.044 179.4463 -178.8465 1.0117 -0.046 179.8121 0.1504 -0.5267 179.0735 0.6696 -178.9688 179.6974 0.0589 178.7153 -0.7537 0.0306 -179.4384 -179.714 0.032 -0.155 179.5911 -0.0196 -179.802 179.4622 -0.3202 0.0598 -179.791 -179.3898 0.7594 0.1179 -179.7956 -179.7326 0.354 0.1661 179.8973 -179.5756 0.1556 -0.0821 -179.8154 179.7008 -0.0325 0.0126 180.0137 179.8596 -0.1393 -0.1003 179.8985 179.8111 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 200.15519999999992 AuxInfo=1/0/N:16,13,12,14,15,11,8,9,10,5,7,6,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.2/rA:27NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s1s2;s1;s4s6;s6;s2;s2;s7;s8;s11s12;s9;s10;s14s15;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.435363 0.000000 1.409218 3.178754 0.000000 2.199987 4.231833 1.265402 0.000000 1.444349 1.532060 2.492288 3.556879 0.000000 1.424916 3.473903 2.298824 2.309859 2.598828 0.000000 2.250524 4.446624 2.211083 1.430974 3.676091 1.436976 0.000000 2.603198 4.132189 3.683307 3.643402 3.332839 1.397434 2.476098 0.000000 3.049068 1.378971 3.187941 4.247094 2.512171 4.211902 4.829034 5.125272 0.000000 3.438579 1.380172 4.392539 5.307754 2.528088 4.113229 5.244968 4.359530 2.394102 0.000000 3.593977 5.713616 3.581433 2.586632 4.976369 2.469658 1.402297 2.891882 6.131314 6.353384 0.000000 3.770525 5.435017 4.584890 4.175168 4.686578 2.371049 2.771935 1.393271 6.329571 5.613327 2.451250 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0.92002 0.82203 0.09726 0.07588 0.18237 1.17442 0.81411 0.76099 0.53274 0.87157 0.92927 0.80298 0.02519 0.14156 0.13429 1.17439 0.81416 0.75800 0.52789 0.90933 0.89416 0.81399 0.15409 0.00484 0.14697 1.17438 0.81411 0.76131 0.54841 0.84416 0.94343 0.83415 0.06229 0.03809 0.15074 1.17438 0.81413 0.76167 0.53829 0.84159 0.96511 0.81554 0.05733 0.12944 0.06636 1.17448 0.81408 0.77324 0.51770 0.85995 0.91275 0.81324 0.16310 -0.05096 0.14288 0.49275 0.19203 0.49835 0.24723 0.51799 0.24169 0.49250 0.17387 0.50323 0.21290 0.50769 0.21194 0.51222 0.23618 0.51162 0.22913 0.50116 0.21236 0.50211 0.21559 0.50403 0.20130 -8.9223 -4.7499 -1.7043 10.2506 -32.4415 -81.1585 -80.2550 -2.7546 -2.9836 2.2575 32.1769 -16.5401 -15.6367 -2.7546 -2.9836 2.2575 -76.5390 -34.5531 -6.9981 -27.2674 -40.5602 74.1275 -17.1045 4.5257 -10.4374 -1.1242 -2903.0885 -851.9383 -403.3171 27.1057 -112.5124 -20.2239 -30.2209 -4.4734 -39.1567 -615.2361 -628.2981 -205.2664 -9.1494 -23.4240 2.8710 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 0 200.15519999999992 AuxInfo=1/0/N:16,13,12,14,15,11,8,9,10,5,7,6,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.2/rA:27NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s1s2;s1;s4s6;s6;s2;s2;s7;s8;s11s12;s9;s10;s14s15;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.460623 0.000000 1.465165 3.250326 0.000000 2.242674 4.316143 1.317949 0.000000 1.425418 1.540375 2.473348 3.563017 0.000000 1.396132 3.462010 2.338292 2.325021 2.584872 0.000000 2.230551 4.453903 2.234984 1.414645 3.645865 1.433801 0.000000 2.586199 4.098715 3.737380 3.664889 3.347456 1.411564 2.486055 0.000000 2.968339 1.376721 3.158114 4.181870 2.500767 4.019965 4.638525 4.906888 0.000000 3.556915 1.373525 4.557919 5.541288 2.530903 4.285428 5.453426 4.521278 2.400713 0.000000 3.584840 5.725594 3.611637 2.557188 4.965700 2.481787 1.414422 2.910684 5.916927 6.600841 0.000000 3.767238 5.419954 4.647701 4.189570 4.712579 2.397639 2.793709 1.409734 6.096297 5.825485 2.471583 0.000000 4.155167 6.105535 4.604334 3.770163 5.372801 2.798553 2.405996 2.485216 6.526123 6.733796 1.405686 1.429518 0.000000 4.301423 2.405594 4.460900 5.364417 3.802825 5.207513 5.788922 5.954465 1.402094 2.796092 6.964586 7.073590 7.516762 0.000000 4.735373 2.406892 5.559287 6.499145 3.825218 5.419441 6.472074 5.635719 2.801096 1.402569 7.564400 6.837474 7.700877 2.443275 0.000000 5.041233 2.787509 5.522724 6.427293 4.327493 5.816771 6.621382 6.276180 2.434641 2.431937 7.731219 7.412013 8.062320 1.415278 1.415146 0.000000 2.067293 2.132128 2.565913 3.813348 1.102562 3.381625 4.213979 4.286236 2.771072 3.175571 5.590664 5.611141 6.154011 4.081940 4.373861 4.741376 0.000000 2.100437 2.145017 3.384898 4.322132 1.101166 2.823240 4.110201 3.134933 3.385696 2.570569 5.287886 4.534879 5.433145 4.549596 3.971689 4.787618 1.804395 0.000000 2.980791 3.922513 4.344039 4.531636 3.270551 2.206983 3.492406 1.094609 4.961445 4.041229 4.005047 2.181751 3.475250 5.936575 5.178685 6.034213 4.256099 2.742133 0.000000 2.700882 2.104536 2.391335 3.419366 2.610214 3.831302 4.157226 4.960943 1.095346 3.360492 5.473575 6.071107 6.288420 2.208069 3.893937 3.453830 2.656559 3.669278 5.220369 0.000000 3.765411 2.110427 4.981623 5.922685 2.678719 4.329012 5.651248 4.294795 3.366042 1.092518 6.727453 5.608887 6.683828 3.887201 2.192973 3.441443 3.370640 2.247811 3.592591 4.213341 0.000000 4.411991 6.562850 4.119847 2.872634 5.830120 3.473433 2.184399 4.003737 6.587035 7.520677 1.093139 3.473932 2.193303 7.594992 8.431453 8.468833 6.351301 6.250164 5.098135 6.019067 7.722762 0.000000 4.712337 6.136711 5.698043 5.283854 5.495423 3.396082 3.888219 2.164343 6.915421 6.339371 3.448299 1.094879 2.179555 7.815386 7.301267 7.994919 6.432990 5.150149 2.499637 7.000357 5.990957 4.363149 0.000000 5.247436 7.168072 5.634629 4.700533 6.462408 3.891896 3.405999 3.459279 7.565259 7.746613 2.167206 2.180488 1.093867 8.502775 8.667121 9.021873 7.243618 6.487170 4.355752 7.324531 7.671996 2.531229 2.486742 0.000000 4.979884 3.387047 4.848852 5.651191 4.655472 5.877183 6.238972 6.735190 2.154914 3.888063 7.371930 7.767825 8.050528 1.092389 3.444641 2.192999 4.822548 5.502988 6.835279 2.541683 4.978547 7.873111 8.560603 9.001578 0.000000 5.639078 3.388718 6.571046 7.482103 4.688228 6.208317 7.339527 6.223052 3.893090 2.158035 8.359459 7.377077 8.352719 3.444605 1.092380 2.192794 5.261259 4.634605 5.624363 4.985084 2.523923 9.268360 7.703116 9.274175 4.367962 0.000000 6.103837 3.881257 6.524519 7.379546 5.421193 6.830550 7.583617 7.245960 3.428527 3.426327 8.637878 8.319800 8.951600 2.182553 2.181825 1.093748 5.810465 5.861287 6.993592 4.372300 4.357517 9.338880 8.858572 9.870367 2.537757 2.536563 0.000000 1.1509953 0.3155037 0.2834823 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6426 LenP2D= 21777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.92D-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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -681.455079256357 -680.886567798091 0.568511458266 -681.320423927086 -0.433856128995 -681.663555966848 -0.343132039763 -681.681969907424 -0.018413940576 -681.693083992096 -0.011114084671 -681.695057405005 -0.001973412909 -681.695345858725 -0.000288453720 -681.695398910773 -0.000053052048 -681.695406955799 -0.000008045026 -681.695286899408 0.000120056391 -681.695285340234 0.000001559174 -681.695287554961 -0.000002214727 -681.695287525631 0.000000029330 -681.695287580538 -0.000000054907 -681.695287588402 -0.000000007864 -681.695287588582 -0.000000000181 -681.695287588633 -0.000000000050 -681.695287588615 0.000000000018 -681.695287589 19 6.787042948325e+02 -3.574957505459e+03 1.211192045293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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. -3.51030970e+00 -1.86875033e+00 -6.70524998e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.013525977 -0.034521672 -0.011376040 -0.003645917 -0.005087698 -0.002108943 -0.054963878 0.027351147 -0.022588885 0.050719508 -0.001663162 0.031142012 0.002929217 0.010525289 -0.004609948 -0.006964277 0.015407505 0.002270426 -0.016883208 -0.000054539 -0.010045010 -0.009081620 0.000734567 -0.005351209 0.007206651 0.013647107 -0.003442809 0.006820939 -0.002135474 -0.007569640 0.000713935 0.015428320 0.007511423 0.008673426 -0.012272101 -0.000222495 0.012452334 -0.010129915 0.002764513 -0.002864509 0.014416305 0.007908344 -0.004511287 -0.015674267 -0.000142905 -0.011059053 -0.005303591 0.007731551 0.004895725 -0.011272848 0.010295980 -0.002674978 0.008688549 0.009658099 -0.002838803 -0.005530972 -0.004343026 -0.000517411 -0.011409900 -0.002254620 -0.001022380 0.006896758 0.002446019 0.000466224 -0.000338545 0.000093816 -0.000345585 0.000022731 -0.000225401 -0.000206795 0.000184541 -0.000040222 0.003253408 -0.002793395 -0.003869915 0.002939180 0.003998528 -0.001153459 0.002983177 0.000886730 -0.002477653 0.054963878 0.012647747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -681.704402038909 -681.704520064373 -0.000118025465 -681.704499575613 0.000020488760 -681.704522819114 -0.000023243501 -681.704417470122 0.000105348993 -681.704416002090 0.000001468032 -681.704418182420 -0.000002180331 -681.704418199398 -0.000000016978 -681.704418320954 -0.000000121556 -681.704418323079 -0.000000002125 -681.704418323385 -0.000000000306 -681.704418323422 -0.000000000037 -681.704418323417 0.000000000005 -681.704418323 13 6.784794561884e+02 -3.566812884578e+03 1.207258823250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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-0.01482 0.16951 -0.53046 0.14919 -0.07701 0.03024 0.00522 -0.02784 -0.10081 -0.00941 -0.00508 -0.00630 -0.03082 -0.07073 -0.01102 0.00458 0.02244 0.03807 -0.00748 0.00298 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15928 0.83086 0.83210 0.72947 1.00464 0.94491 1.10492 0.16559 0.11738 0.33428 1.15934 0.83088 0.85093 0.67729 1.01856 1.01279 1.01747 0.21399 0.08266 0.20545 1.16044 0.82959 0.94362 0.86558 0.98187 0.86032 0.87395 0.16910 0.14880 0.21341 1.16006 0.82989 0.91794 0.81982 0.86315 1.07656 0.88668 0.05332 0.23257 0.21592 1.17432 0.81419 0.74461 0.69939 0.75757 1.01814 0.84588 0.05733 0.22608 0.08010 1.17431 0.81401 0.76628 0.28859 0.82189 0.93696 0.84564 0.00372 -0.13254 0.11119 1.17436 0.81391 0.77103 0.40081 0.92206 0.82012 0.86267 0.01022 0.07786 0.16745 1.17433 0.81418 0.74924 0.51039 0.90039 0.88904 0.84348 0.13486 0.06750 0.22742 1.17444 0.81411 0.77830 0.48462 0.88461 0.89415 0.79319 0.07979 0.12359 0.06016 1.17442 0.81419 0.77565 0.45966 0.85871 0.82476 0.89534 0.09771 0.07406 0.14077 1.17440 0.81409 0.75894 0.54465 0.87669 0.93015 0.79987 0.09853 0.07367 0.18663 1.17446 0.81413 0.76200 0.54192 0.86604 0.93974 0.78076 0.02382 0.13101 0.14939 1.17442 0.81418 0.75812 0.53885 0.90726 0.89502 0.79994 0.15170 -0.01034 0.17449 1.17440 0.81412 0.76206 0.55280 0.83946 0.90817 0.86509 0.04061 0.06331 0.15576 1.17440 0.81414 0.76221 0.54470 0.84806 0.93071 0.83471 0.08359 0.14055 0.03802 1.17450 0.81410 0.77364 0.52519 0.86435 0.87176 0.83808 0.16012 -0.00811 0.11215 0.50260 0.17192 0.50769 0.24267 0.51282 0.24876 0.49787 0.16621 0.50784 0.20749 0.50740 0.21256 0.51188 0.23651 0.51135 0.22878 0.50436 0.20714 0.50480 0.21039 0.50634 0.19886 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 N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.223433 -0.069354 -0.046670 -0.055925 -0.417609 0.369956 -0.020486 -0.310823 -0.086964 -0.115268 -0.257621 -0.183260 -0.203628 -0.175780 -0.171101 -0.125785 0.325482 0.249642 0.238414 0.335920 0.284672 0.280035 0.251610 0.259866 0.288503 0.284812 0.294797 1.00000 -3.43630865e+00 -2.00953256e+00 -4.94928603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7342 -5.1077 -1.2580 10.1960 -31.8385 -83.2132 -79.2348 -0.0405 -1.1622 4.6893 32.9237 -18.4510 -14.4727 -0.0405 -1.1622 4.6893 -77.1628 -40.6801 -0.5177 -22.6424 -52.8065 71.4493 -23.4522 4.6686 -6.1648 -6.8931 -2901.1547 -879.5993 -410.4459 51.1893 -86.1638 -75.6267 -12.7789 -24.2259 -24.5289 -628.7583 -627.3142 -205.1618 3.4388 -7.1879 -12.4271 0 -681.7044183 5.11E-9 1.33E-4 24.4779569,-13.7178777,-10.7600791,-0.0301006,-0.8640569,3.4863819 C01 [X(C12H11N4)] -3.3341593 -1.9671796 -0.4186026 @ 0.000101369 -0.000489211 -0.000222289 -0.000084307 -0.000051762 -0.000230056 -0.000166829 0.000250541 0.000126424 0.000039337 0.000230260 0.000032815 0.000046443 0.000149050 0.000171163 -0.000001763 0.000317431 0.000158628 0.000054802 -0.000473068 -0.000070844 -0.000231397 0.000098969 -0.000088397 0.000063961 0.000100155 -0.000105401 0.000008134 -0.000091405 0.000076898 -0.000170293 0.000409638 0.000047468 0.000195200 -0.000030688 0.000087720 0.000032560 -0.000265278 -0.000073644 0.000003167 0.000081164 0.000114839 -0.000038693 -0.000052612 0.000027568 0.000000816 -0.000014091 -0.000030451 0.000027429 -0.000043151 0.000045685 -0.000021685 -0.000001372 -0.000026944 0.000040022 -0.000057368 -0.000026547 0.000035158 -0.000077014 0.000070443 0.000018996 0.000068605 -0.000032453 0.000033368 -0.000057297 0.000003093 -0.000014368 -0.000002739 -0.000016372 -0.000000062 0.000023797 0.000009738 -0.000004459 -0.000008002 -0.000032676 0.000020617 0.000006778 -0.000011855 0.000012477 -0.000021333 -0.000004553 200.15519999999992 AuxInfo=1/0/N:16,13,12,14,15,11,8,9,10,5,7,6,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.2/rA:27NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s1s2;s1;s4s6;s6;s2;s2;s7;s8;s11s12;s9;s10;s14s15;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000145577 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.15519999999992 1 1 AuxInfo=1/0/N:16,13,12,14,15,11,8,9,10,5,7,6,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.2/rA:27NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s1s2;s1;s4s6;s6;s2;s2;s7;s8;s11s12;s9;s10;s14s15;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22754.inp" -scrdir="/scratch/" chk=000145577-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 000145577 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 (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| 0.000546 0.000147 0.035600 0.010868 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.548144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.3702264291 182 428 182 55 55 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 27 27 27 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 0 200.15519999999992 AuxInfo=1/0/N:16,13,12,14,15,11,8,9,10,5,7,6,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.2/rA:27NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s1s2;s1;s4s6;s6;s2;s2;s7;s8;s11s12;s9;s10;s14s15;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.460623 0.000000 1.465164 3.250326 0.000000 2.242674 4.316142 1.317948 0.000000 1.425419 1.540375 2.473349 3.563016 0.000000 1.396132 3.462009 2.338292 2.325021 2.584872 0.000000 2.230551 4.453903 2.234984 1.414644 3.645865 1.433801 0.000000 2.586199 4.098715 3.737380 3.664888 3.347456 1.411563 2.486055 0.000000 2.968339 1.376721 3.158115 4.181869 2.500768 4.019965 4.638525 4.906888 0.000000 3.556915 1.373526 4.557919 5.541287 2.530903 4.285427 5.453426 4.521278 2.400714 0.000000 3.584840 5.725593 3.611636 2.557188 4.965700 2.481787 1.414422 2.910684 5.916927 6.600841 0.000000 3.767238 5.419954 4.647701 4.189570 4.712579 2.397640 2.793709 1.409734 6.096297 5.825485 2.471583 0.000000 4.155166 6.105534 4.604333 3.770162 5.372801 2.798552 2.405995 2.485215 6.526123 6.733795 1.405686 1.429517 0.000000 4.301423 2.405594 4.460900 5.364416 3.802825 5.207512 5.788921 5.954466 1.402094 2.796092 6.964585 7.073591 7.516761 0.000000 4.735373 2.406892 5.559286 6.499145 3.825218 5.419441 6.472074 5.635719 2.801096 1.402568 7.564399 6.837474 7.700876 2.443275 0.000000 5.041233 2.787509 5.522724 6.427292 4.327493 5.816770 6.621382 6.276181 2.434641 2.431937 7.731218 7.412013 8.062319 1.415278 1.415147 0.000000 2.067293 2.132128 2.565914 3.813348 1.102562 3.381625 4.213980 4.286236 2.771072 3.175571 5.590664 5.611141 6.154010 4.081940 4.373860 4.741376 0.000000 2.100437 2.145016 3.384898 4.322132 1.101166 2.823240 4.110202 3.134933 3.385696 2.570568 5.287887 4.534880 5.433145 4.549596 3.971688 4.787618 1.804394 0.000000 2.980791 3.922513 4.344039 4.531636 3.270551 2.206983 3.492406 1.094610 4.961445 4.041229 4.005047 2.181751 3.475249 5.936575 5.178685 6.034214 4.256099 2.742134 0.000000 2.700882 2.104535 2.391335 3.419366 2.610213 3.831302 4.157226 4.960943 1.095346 3.360492 5.473575 6.071107 6.288419 2.208069 3.893936 3.453829 2.656559 3.669278 5.220369 0.000000 3.765410 2.110427 4.981623 5.922684 2.678718 4.329011 5.651247 4.294795 3.366042 1.092518 6.727452 5.608887 6.683827 3.887201 2.192973 3.441443 3.370639 2.247810 3.592591 4.213341 0.000000 4.411991 6.562850 4.119847 2.872635 5.830121 3.473433 2.184399 4.003737 6.587035 7.520677 1.093139 3.473932 2.193302 7.594992 8.431453 8.468833 6.351301 6.250165 5.098135 6.019068 7.722762 0.000000 4.712337 6.136710 5.698042 5.283854 5.495422 3.396082 3.888219 2.164343 6.915421 6.339370 3.448299 1.094879 2.179555 7.815385 7.301266 7.994919 6.432990 5.150149 2.499636 7.000356 5.990957 4.363149 0.000000 5.247435 7.168072 5.634628 4.700533 6.462407 3.891896 3.405999 3.459279 7.565259 7.746613 2.167206 2.180487 1.093867 8.502774 8.667120 9.021873 7.243617 6.487170 4.355752 7.324531 7.671995 2.531228 2.486742 0.000000 4.979884 3.387046 4.848852 5.651191 4.655472 5.877183 6.238972 6.735190 2.154914 3.888063 7.371929 7.767825 8.050527 1.092389 3.444642 2.192999 4.822548 5.502988 6.835279 2.541683 4.978547 7.873111 8.560602 9.001578 0.000000 5.639078 3.388718 6.571046 7.482103 4.688227 6.208317 7.339527 6.223053 3.893090 2.158035 8.359458 7.377077 8.352719 3.444605 1.092380 2.192794 5.261259 4.634605 5.624364 4.985084 2.523923 9.268360 7.703116 9.274175 4.367963 0.000000 6.103838 3.881257 6.524519 7.379546 5.421193 6.830549 7.583616 7.245960 3.428527 3.426326 8.637878 8.319800 8.951600 2.182553 2.181825 1.093748 5.810465 5.861286 6.993592 4.372300 4.357517 9.338881 8.858572 9.870367 2.537758 2.536563 0.000000 C12H11N4(1+) 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 0 200.15519999999992 AuxInfo=1/0/N:16,13,12,14,15,11,8,9,10,5,7,6,4,3,2,1/E:(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.2/rA:27NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s1s2;s1;s4s6;s6;s2;s2;s7;s8;s11s12;s9;s10;s14s15;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1509953 0.3155037 0.2834823 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= 7021 NPrTT= 36415 LenC2= 6426 LenP2D= 21777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.92D-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= 177 177 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -681.471431174981 -681.433021830576 0.038409344404 -681.601333838036 -0.168312007459 -679.944690933588 1.656642904448 -681.599008878227 -1.654317944639 -681.653103888974 -0.054095010747 -681.679962702874 -0.026858813900 -681.702727705489 -0.022765002615 -681.704156648258 -0.001428942769 -681.704293644991 -0.000136996732 -681.704316316606 -0.000022671616 -681.704451372999 -0.000135056393 -681.704450289105 0.000001083895 -681.704451918922 -0.000001629817 -681.704452009723 -0.000000090801 -681.704452067770 -0.000000058047 -681.704452082067 -0.000000014297 -681.704452082736 -0.000000000669 -681.704452082748 -0.000000000012 -681.704452082788 -0.000000000040 -681.704452083 20 6.784793044024e+02 -3.566812793317e+03 1.207258810402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741808. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.32D-15 1.19D-09 XBig12= 4.11D+02 9.89D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 1.48D+02 2.07D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 5.88D-01 7.27D-02. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 4.03D-04 1.79D-03. 66 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 1.02D-07 2.92D-05. 7 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 5.93D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 1.09D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 399 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.818 1.981 152.899 -8.419 9.975 96.973 337.854 2.676 366.502 -33.445 32.716 190.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1472.100S Mon Oct 2 21:48:42 2017 -14.27783 -14.21497 -14.19895 -14.16167 -10.16068 -10.15046 -10.14216 -10.11240 -10.10757 -10.10495 -10.08844 -10.06295 -10.04487 -10.03591 -10.03330 -10.02626 -1.13731 -1.11179 -0.99792 -0.93662 -0.91357 -0.90389 -0.84658 -0.82743 -0.80346 -0.78439 -0.76180 -0.71583 -0.70150 -0.69202 -0.66468 -0.64080 -0.62276 -0.62166 -0.60440 -0.59965 -0.58454 -0.57368 -0.54262 -0.53789 -0.53503 -0.52694 -0.51652 -0.51456 -0.51265 -0.45866 -0.44966 -0.44285 -0.43966 -0.43599 -0.41703 -0.41209 -0.35390 -0.35194 -0.33827 -0.27414 -0.24013 -0.20985 -0.15840 -0.13727 -0.11596 -0.10203 -0.08015 -0.07228 -0.06332 -0.05366 -0.03257 -0.02254 -0.01703 -0.01299 -0.01043 -0.00436 0.00752 0.02151 0.02978 0.03043 0.04434 0.05349 0.06983 0.07094 0.08276 0.08725 0.10067 0.10748 0.11167 0.11539 0.11949 0.14113 0.14447 0.14977 0.16068 0.16426 0.16710 0.17208 0.18376 0.18794 0.19245 0.19924 0.21627 0.21738 0.23005 0.23793 0.24141 0.24930 0.25041 0.26155 0.26361 0.27335 0.28272 0.29520 0.30387 0.30468 0.30825 0.32266 0.32975 0.34466 0.35031 0.36532 0.36958 0.40450 0.41315 0.42198 0.42793 0.43999 0.45760 0.46061 0.47135 0.48647 0.50010 0.51219 0.53087 0.55603 0.56756 0.58993 0.61299 0.64588 0.66932 0.69408 0.72317 0.72551 0.74212 0.75050 0.76611 0.79916 0.80332 0.81853 0.83580 0.85356 0.88749 0.91075 0.94288 0.94922 0.99167 1.01082 1.01860 1.04001 1.06815 1.09080 1.15286 1.16278 1.18073 1.23542 1.33226 1.33485 1.35076 1.36257 22.11251 22.14194 22.28363 22.34876 22.36078 22.41909 22.44403 22.44996 22.52008 22.52836 22.54052 22.64301 31.24282 31.26732 31.35529 31.41994 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 N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.223388 -0.069521 -0.046718 -0.055882 -0.417591 0.369907 -0.020522 -0.310774 -0.086836 -0.115193 -0.257653 -0.183241 -0.203615 -0.175873 -0.171172 -0.125755 0.325454 0.249685 0.238401 0.335958 0.284692 0.280048 0.251613 0.259866 0.288500 0.284813 0.294797 1.00000 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 N N N N C C C C C C C C C C C C -0.223388 -0.069521 -0.046718 -0.055882 0.157549 0.369907 -0.020522 -0.072373 0.249122 0.169499 0.022395 0.068371 0.056251 0.112627 0.113641 0.169042 1.00000 -3.40118285e+00 1.89292936e+00 9.99363296e-02 1.91817954e+02 1.98086392e+00 1.52899389e+02 -8.41942593e+00 9.97531223e+00 9.69725233e+01 -6.1206 0.0005 0.0007 0.0008 4.8446 9.2231 30.1494 31.8231 62.2571 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 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 30.1467 31.7995 62.2380 137.6354 178.8771 222.5415 235.7045 320.5522 325.6353 395.7563 423.7852 439.3104 453.1537 522.2266 550.1996 573.7708 611.0709 637.6376 640.7602 688.0144 719.5516 748.2057 753.1445 757.3006 769.2201 784.9236 826.0909 862.1717 872.7172 889.2841 960.3147 962.0968 999.2636 1001.2532 1006.0722 1009.0447 1027.8813 1038.5012 1049.9450 1087.6390 1092.1007 1115.8600 1133.4487 1171.2381 1186.6460 1212.5501 1221.5463 1243.3502 1283.5832 1298.7663 1351.5521 1359.6418 1381.7592 1395.9342 1412.2943 1439.6269 1443.6890 1476.0619 1477.2208 1484.4907 1570.1011 1589.1827 1619.5756 1623.8404 3047.8787 3119.5818 3144.6477 3150.9411 3161.3528 3174.6765 3177.3194 3186.0182 3190.9611 3198.0571 3205.4680 4.2131 5.2674 4.8027 4.8900 4.6876 6.0002 4.4484 7.1400 2.5875 2.7150 2.9739 3.0807 5.0342 6.7177 4.3352 5.4114 5.9268 7.1467 6.3420 2.4706 3.6483 3.4145 3.2622 4.8144 1.4181 2.2471 4.1006 1.3963 1.2565 8.1486 1.3675 1.3480 1.4562 1.3350 2.2256 4.1292 1.3713 2.0962 2.6846 4.4248 3.0806 1.7518 1.7991 1.3947 1.0703 2.1055 1.2341 1.8602 1.9852 1.9703 1.6021 1.5791 1.8216 3.5634 2.6250 3.6902 1.2072 2.3131 2.5289 1.9973 5.8455 7.1274 7.1424 5.1342 1.0589 1.1091 1.0886 1.0969 1.0917 1.0949 1.0909 1.0932 1.0996 1.0976 1.1027 0.0023 0.0031 0.0110 0.0546 0.0884 0.1751 0.1456 0.4323 0.1617 0.2505 0.3147 0.3503 0.6091 1.0794 0.7732 1.0496 1.3039 1.7120 1.5341 0.6890 1.1129 1.1262 1.0902 1.6268 0.4944 0.8157 1.6488 0.6115 0.5639 3.7967 0.7430 0.7351 0.8567 0.7885 1.3272 2.4770 0.8536 1.3320 1.7437 3.0840 2.1648 1.2852 1.3618 1.1272 0.8880 1.8239 1.0850 1.6943 1.9271 1.9581 1.7242 1.7199 2.0491 4.0912 3.0849 4.5060 1.4825 2.9693 3.2514 2.5932 8.4904 10.6055 11.0382 7.9764 5.7957 6.3592 6.3426 6.4166 6.4283 6.5014 6.4890 6.5383 6.5966 6.6139 6.6754 0.8951 0.6303 2.4104 4.7217 3.5170 0.3142 1.8223 0.2126 1.8860 0.6534 6.2965 6.8220 2.6742 1.6444 10.7801 7.3571 4.2434 1.5504 0.2248 46.0328 27.7573 2.9386 36.7730 9.2221 107.8920 141.8593 49.3821 1.2308 1.8225 32.3980 1.5311 2.2921 1.8838 0.0133 13.2476 10.9245 0.3028 17.8788 0.9595 59.7098 109.4604 2.1377 16.8445 20.1894 2.7350 1.0652 17.0692 28.0611 15.1449 7.0052 37.3219 3.3187 11.4402 25.6952 5.5256 32.5598 25.6525 25.6335 47.1747 63.2931 2.9958 13.1205 37.2564 18.1004 10.8287 0.9332 2.6896 35.8401 6.6599 3.5293 0.1470 1.2098 2.6737 3.0169 0.3199 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.04 -0.03 0.10 0.05 -0.04 0.13 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.02 -0.03 0.05 -0.05 -0.01 -0.11 0.13 0.11 -0.17 -0.12 -0.05 0.15 0.02 -0.04 0.04 -0.05 -0.01 -0.12 -0.02 -0.03 -0.05 0.13 0.12 -0.17 -0.13 -0.04 0.16 0.00 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.08 0.01 -0.17 0.20 0.15 -0.28 -0.21 -0.12 0.27 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