Gaussian 09 GINC-KIMIK2066 CBGUSER 000006795 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 2 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:26NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5980.inp" -scrdir="/scratch/" chk=000006795.chk nprocshared=4 mem=3GB #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 000006795 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 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 1 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 1.0078250 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 3 5 7 4 6 8 4 15 16 17 18 6 9 10 11 19 12 20 13 21 14 22 13 23 14 24 25 26 1.474 1.3622 1.3526 1.4739 1.3624 1.3526 1.5068 1.0957 1.0941 1.0958 1.0942 1.4678 1.4052 1.4054 1.3852 1.084 1.3852 1.0841 1.3896 1.0864 1.3896 1.0864 1.3835 1.0848 1.3835 1.0848 1.0857 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 5 4 4 6 1 1 1 4 4 15 2 2 2 3 3 17 1 1 6 2 2 5 1 1 11 2 2 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 7 7 6 8 8 4 15 16 15 16 16 3 17 18 17 18 18 6 9 9 5 10 10 11 19 19 12 20 20 13 21 21 14 22 22 13 23 23 14 24 24 11 25 25 12 26 26 120.4627 118.3414 121.1878 120.4525 118.3584 121.1805 107.6933 106.6358 109.5875 112.7483 110.4509 109.603 107.7101 106.6325 109.5747 112.7432 110.446 109.6121 117.4822 118.6715 123.8461 117.4919 118.6627 123.8451 121.416 117.0223 121.5616 121.432 117.0024 121.5656 120.2829 121.2858 118.4291 120.2825 121.2772 118.4382 118.9037 120.4866 120.6097 118.8934 120.4887 120.6179 119.5304 120.1839 120.2857 119.5405 120.1789 120.2806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 5 5 5 7 7 7 3 3 7 7 3 3 5 5 6 6 6 8 8 8 4 4 8 8 4 4 6 6 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 6 6 2 2 5 5 1 1 19 19 2 2 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 1 1 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 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 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 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 4 15 16 4 15 16 6 9 6 9 11 19 11 19 3 17 18 3 17 18 5 10 5 10 12 20 12 20 2 17 18 2 17 18 2 17 18 2 10 2 10 13 21 13 21 14 22 14 22 13 23 13 23 14 24 14 24 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 26 40.8822 -80.3785 161.0674 -140.1378 98.6015 -19.9526 0.144 179.9981 -178.8066 1.0475 -179.8449 0.0637 -0.8726 179.036 40.8295 -80.4324 161.0115 -140.2221 98.516 -20.0401 0.2037 -179.9894 -178.7147 1.0922 -179.8476 0.0678 -0.9071 179.0083 -58.4364 58.9293 -178.0666 58.9256 176.2913 -60.7047 -178.0748 -60.7091 62.2949 -22.7212 157.4828 157.4329 -22.363 -0.5534 178.9065 179.2907 -1.2494 -0.5673 178.8993 179.2264 -1.307 0.1701 -179.81 -179.7344 0.2855 0.162 -179.7909 -179.7495 0.2976 -0.1186 179.9565 -179.5938 0.4813 -0.1461 179.9593 -179.6276 0.4777 0.3131 -179.7621 -179.7069 0.2179 0.3513 -179.7541 -179.6958 0.1987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5591 LenP2D= 19596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.25D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00724 0.01271 0.01518 0.01687 0.01797 0.01877 0.01983 0.02084 0.02117 0.02197 0.02198 0.02264 0.02270 0.02292 0.02292 0.02295 0.02297 0.02304 0.02344 0.04089 0.05226 0.05689 0.06407 0.08323 0.08985 0.09260 0.11361 0.15777 0.15995 0.15999 0.16000 0.16000 0.16001 0.16151 0.16752 0.19587 0.21792 0.22000 0.22345 0.22618 0.22628 0.24485 0.24946 0.25429 0.29692 0.33543 0.34115 0.34157 0.34326 0.34339 0.34689 0.35236 0.35314 0.35332 0.35419 0.35432 0.35495 0.35514 0.35620 0.36149 0.42233 0.42445 0.43651 0.44495 0.46527 0.46550 0.47566 0.47982 0.48983 0.50096 0.53314 0.54313 RFO step: Lambda=-6.81919180D-07. 1 2 3 0.00130603 0.00000176 0.00000000 0.00000127 0.00000039 0.00000039 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.84331 2.63141 2.59702 2.84332 2.63142 2.59702 2.88979 2.08831 2.08065 2.08831 2.08065 2.80856 2.66480 2.66479 2.65283 2.06578 2.65283 2.06578 2.67224 2.06389 2.67224 2.06389 2.67106 2.06526 2.67106 2.06526 2.06728 2.06728 2.06153 2.09571 2.12565 2.06156 2.09568 2.12564 1.90571 1.89291 1.90062 1.95192 1.91568 1.89625 1.90570 1.89292 1.90060 1.95195 1.91565 1.89625 2.07686 2.06820 2.13812 2.07685 2.06820 2.13813 2.10709 2.03896 2.13713 2.10710 2.03897 2.13712 2.10252 2.09416 2.08621 2.10253 2.09415 2.08621 2.07683 2.08203 2.12426 2.07683 2.08203 2.12426 2.08577 2.09465 2.10274 2.08576 2.09465 2.10274 0.69544 -1.43555 2.78696 -2.47215 1.68005 -0.38063 0.00226 3.13970 -3.11287 0.02457 -3.12195 0.01981 -0.00733 3.13443 0.69523 -1.43580 2.78670 -2.47230 1.67985 -0.38083 0.00247 3.13982 -3.11272 0.02464 -3.12204 0.01975 -0.00736 3.13443 -1.01862 1.07646 -3.10079 1.07643 -3.11168 -1.00574 -3.10083 -1.00575 1.10018 -0.38572 2.76029 2.76021 -0.37697 -0.02447 3.09128 3.11282 -0.05462 -0.02451 3.09125 3.11269 -0.05473 -0.01020 -3.13986 3.13121 0.00155 -0.01024 -3.13991 3.13115 0.00148 0.00756 3.14057 -3.10830 0.02470 0.00754 3.14055 -3.10834 0.02467 0.00985 -3.12312 3.13920 0.00624 0.00991 -3.12306 3.13928 0.00631 -0.00011 0.00005 0.00004 -0.00011 0.00005 0.00004 -0.00009 -0.00002 -0.00005 -0.00002 -0.00005 0.00008 0.00011 0.00011 0.00002 -0.00003 0.00002 -0.00003 0.00011 -0.00003 0.00011 -0.00003 0.00002 -0.00003 0.00002 -0.00003 -0.00003 -0.00003 0.00001 -0.00008 0.00007 0.00001 -0.00008 0.00007 0.00005 -0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00005 -0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00003 -0.00010 0.00013 -0.00003 -0.00010 0.00012 0.00003 0.00011 -0.00015 0.00003 0.00011 -0.00015 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00002 0.00004 -0.00006 0.00002 0.00004 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00010 -0.00006 0.00004 0.00010 -0.00006 -0.00011 -0.00004 0.00008 -0.00004 0.00008 -0.00016 -0.00006 -0.00006 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00010 0.00001 -0.00010 0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 0.00018 0.00001 -0.00009 0.00012 -0.00022 -0.00001 0.00018 0.00001 -0.00009 0.00012 -0.00022 -0.00001 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00000 -0.00015 0.00015 0.00000 -0.00015 0.00015 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00012 0.00008 0.00004 -0.00012 0.00008 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00040 -0.00067 -0.00061 -0.00050 -0.00077 -0.00072 0.00024 0.00000 0.00035 0.00010 0.00020 0.00028 0.00009 0.00017 -0.00038 -0.00064 -0.00059 -0.00048 -0.00075 -0.00069 0.00022 -0.00001 0.00033 0.00009 0.00020 0.00028 0.00009 0.00017 0.00042 0.00062 0.00054 0.00063 0.00083 0.00075 0.00055 0.00075 0.00067 -0.00012 0.00012 0.00013 0.00038 -0.00021 -0.00026 -0.00047 -0.00051 -0.00021 -0.00025 -0.00045 -0.00050 -0.00017 -0.00016 -0.00025 -0.00025 -0.00017 -0.00016 -0.00025 -0.00025 0.00013 0.00022 0.00018 0.00027 0.00013 0.00022 0.00018 0.00027 0.00006 -0.00003 0.00005 -0.00004 0.00005 -0.00004 0.00005 -0.00004 -0.00034 0.00012 0.00006 -0.00035 0.00012 0.00006 -0.00026 -0.00007 -0.00014 -0.00007 -0.00014 0.00021 0.00028 0.00029 0.00002 -0.00008 0.00002 -0.00008 0.00021 -0.00009 0.00021 -0.00009 -0.00002 -0.00009 -0.00001 -0.00009 -0.00009 -0.00009 0.00030 -0.00053 0.00023 0.00028 -0.00052 0.00024 0.00081 -0.00031 0.00001 -0.00007 -0.00043 0.00000 0.00081 -0.00032 0.00002 -0.00009 -0.00042 0.00000 0.00007 -0.00044 0.00037 0.00008 -0.00044 0.00036 0.00018 0.00070 -0.00088 0.00018 0.00069 -0.00087 0.00014 0.00005 -0.00020 0.00013 0.00006 -0.00020 -0.00030 0.00007 0.00023 -0.00030 0.00007 0.00023 0.00018 -0.00020 0.00002 0.00018 -0.00020 0.00002 -0.00164 -0.00186 -0.00168 -0.00165 -0.00186 -0.00169 0.00016 0.00062 0.00018 0.00064 -0.00042 0.00043 -0.00043 0.00042 -0.00154 -0.00173 -0.00156 -0.00158 -0.00178 -0.00161 0.00006 0.00056 0.00012 0.00062 -0.00038 0.00046 -0.00043 0.00041 0.00220 0.00228 0.00194 0.00230 0.00239 0.00204 0.00196 0.00205 0.00170 0.00077 0.00025 0.00029 -0.00023 -0.00036 -0.00066 0.00012 -0.00019 -0.00035 -0.00066 0.00018 -0.00014 -0.00008 0.00003 -0.00097 -0.00087 -0.00005 0.00008 -0.00095 -0.00082 -0.00012 -0.00018 0.00018 0.00012 -0.00011 -0.00018 0.00020 0.00013 0.00034 0.00040 0.00023 0.00029 0.00032 0.00038 0.00018 0.00025 -0.00031 0.00022 0.00000 -0.00031 0.00021 0.00000 -0.00037 -0.00011 -0.00006 -0.00011 -0.00006 0.00005 0.00022 0.00023 0.00003 -0.00007 0.00003 -0.00007 0.00020 -0.00007 0.00020 -0.00008 -0.00012 -0.00008 -0.00012 -0.00008 -0.00009 -0.00009 0.00027 -0.00047 0.00020 0.00024 -0.00046 0.00021 0.00099 -0.00030 -0.00008 0.00006 -0.00066 -0.00001 0.00099 -0.00031 -0.00007 0.00004 -0.00064 -0.00001 0.00013 -0.00046 0.00033 0.00014 -0.00046 0.00032 0.00018 0.00055 -0.00073 0.00018 0.00054 -0.00072 0.00017 0.00001 -0.00019 0.00016 0.00002 -0.00019 -0.00027 -0.00004 0.00031 -0.00027 -0.00004 0.00031 0.00016 -0.00017 0.00002 0.00016 -0.00018 0.00001 -0.00204 -0.00252 -0.00230 -0.00215 -0.00264 -0.00241 0.00040 0.00062 0.00053 0.00074 -0.00023 0.00070 -0.00034 0.00059 -0.00192 -0.00238 -0.00215 -0.00207 -0.00253 -0.00230 0.00028 0.00055 0.00045 0.00072 -0.00018 0.00074 -0.00034 0.00059 0.00262 0.00291 0.00248 0.00293 0.00322 0.00280 0.00251 0.00280 0.00237 0.00065 0.00037 0.00043 0.00015 -0.00057 -0.00092 -0.00035 -0.00070 -0.00055 -0.00092 -0.00027 -0.00064 -0.00025 -0.00013 -0.00123 -0.00111 -0.00022 -0.00009 -0.00120 -0.00106 0.00001 0.00004 0.00036 0.00039 0.00002 0.00004 0.00038 0.00040 0.00040 0.00037 0.00028 0.00025 0.00037 0.00035 0.00023 0.00021 2.84300 2.63163 2.59703 2.84301 2.63163 2.59703 2.88942 2.08820 2.08058 2.08820 2.08059 2.80861 2.66502 2.66502 2.65286 2.06570 2.65286 2.06570 2.67245 2.06381 2.67245 2.06382 2.67094 2.06518 2.67094 2.06518 2.06719 2.06719 2.06179 2.09523 2.12585 2.06181 2.09522 2.12585 1.90670 1.89261 1.90054 1.95197 1.91502 1.89623 1.90669 1.89261 1.90053 1.95199 1.91501 1.89624 2.07699 2.06774 2.13845 2.07699 2.06774 2.13845 2.10727 2.03951 2.13641 2.10727 2.03951 2.13640 2.10269 2.09417 2.08603 2.10269 2.09417 2.08602 2.07657 2.08199 2.12457 2.07657 2.08198 2.12457 2.08592 2.09448 2.10275 2.08592 2.09448 2.10275 0.69340 -1.43807 2.78466 -2.47430 1.67741 -0.38304 0.00267 3.14032 -3.11234 0.02531 -3.12218 0.02051 -0.00767 3.13502 0.69331 -1.43818 2.78455 -2.47437 1.67732 -0.38313 0.00275 3.14037 -3.11227 0.02536 -3.12222 0.02049 -0.00770 3.13501 -1.01600 1.07937 -3.09831 1.07936 -3.10846 -1.00295 -3.09833 -1.00296 1.10256 -0.38507 2.76066 2.76063 -0.37682 -0.02504 3.09036 3.11247 -0.05532 -0.02506 3.09034 3.11242 -0.05537 -0.01045 -3.13999 3.12998 0.00044 -0.01046 -3.14000 3.12995 0.00041 0.00757 3.14061 -3.10794 0.02509 0.00756 3.14059 -3.10796 0.02507 0.01025 -3.12274 3.13949 0.00649 0.01028 -3.12271 3.13951 0.00652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000045 0.007184 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.182025e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 3 5 7 4 6 8 4 15 16 17 18 6 9 10 11 19 12 20 13 21 14 22 13 23 14 24 25 26 1.5046 1.3925 1.3743 1.5046 1.3925 1.3743 1.5292 1.1051 1.101 1.1051 1.101 1.4862 1.4101 1.4101 1.4038 1.0932 1.4038 1.0932 1.4141 1.0922 1.4141 1.0922 1.4135 1.0929 1.4135 1.0929 1.094 1.094 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 5 4 4 6 1 1 1 4 4 15 2 2 2 3 3 17 1 1 6 2 2 5 1 1 11 2 2 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 5 7 7 6 8 8 4 15 16 15 16 16 3 17 18 17 18 18 6 9 9 5 10 10 11 19 19 12 20 20 13 21 21 14 22 22 13 23 23 14 24 24 11 25 25 12 26 26 118.1167 120.0751 121.7908 118.1189 120.0734 121.7904 109.1891 108.4558 108.8976 111.8366 109.7603 108.6469 109.1885 108.4566 108.8965 111.8386 109.7589 108.6471 118.9953 118.499 122.5052 118.9949 118.499 122.5057 120.7274 116.8239 122.4487 120.7277 116.8243 122.448 120.4658 119.9865 119.5313 120.4663 119.9861 119.5311 118.9937 119.2916 121.7111 118.9938 119.2914 121.7111 119.5056 120.0146 120.4779 119.5052 120.0149 120.4781 -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 = 0.0|-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 = -0.0001|-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 = 0.0|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 5 5 7 7 7 3 3 7 7 3 3 5 5 6 6 6 8 8 8 4 4 8 8 4 4 6 6 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 6 6 2 2 5 5 1 1 19 19 2 2 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 1 1 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 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 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 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 4 15 16 4 15 16 6 9 6 9 11 19 11 19 3 17 18 3 17 18 5 10 5 10 12 20 12 20 2 17 18 2 17 18 2 17 18 2 10 2 10 13 21 13 21 14 22 14 22 13 23 13 23 14 24 14 24 11 25 11 25 12 26 12 26 9 25 9 25 10 26 10 39.8456 -82.2509 159.6809 -141.6436 96.2599 -21.8084 0.1297 179.8917 -178.354 1.4079 -178.8746 1.1351 -0.42 179.5897 39.8335 -82.2655 159.6661 -141.6526 96.2484 -21.82 0.1414 179.8986 -178.3456 1.4117 -178.8795 1.1315 -0.4215 179.5895 -58.3628 61.6764 -177.6622 61.6746 -178.2862 -57.6248 -177.6647 -57.6255 63.0359 -22.0999 158.1531 158.1482 -21.5989 -1.4018 177.1173 178.3513 -3.1296 -1.4041 177.1157 178.3441 -3.136 -0.5845 -179.9007 179.4052 0.0891 -0.5868 -179.9037 179.4016 0.0847 0.4333 179.9412 -178.0926 1.4153 0.4319 179.9401 -178.0947 1.4136 0.5642 -178.9414 179.8631 0.3575 0.5678 -178.9381 179.8675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:26NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.766643 0.000000 1.473990 2.407078 0.000000 2.406897 1.473894 1.506809 0.000000 1.362204 2.420122 2.462548 2.787190 0.000000 2.419813 1.362423 2.787025 2.462526 1.467819 0.000000 1.352581 4.108360 2.427969 3.567515 2.365021 3.681705 0.000000 4.108554 1.352576 3.568238 2.428094 3.681887 2.365123 5.453202 0.000000 2.380542 3.703861 3.743795 4.135470 1.405201 2.535084 2.737966 4.867737 0.000000 3.703865 2.380782 4.135562 3.743892 2.535236 1.405388 4.868052 2.737947 3.066787 0.000000 2.387779 4.988962 3.720848 4.702483 2.780135 4.246236 1.385205 6.329297 2.395890 5.193384 0.000000 4.989286 2.387968 4.703232 3.721021 4.246526 2.780431 6.329626 1.385212 5.193189 2.396000 7.019620 0.000000 2.759532 4.822420 4.232991 4.927905 2.423824 3.794501 2.384431 6.079857 1.389600 4.440828 1.383518 6.528257 0.000000 4.822488 2.759636 4.928171 4.233003 3.794637 2.423989 6.080156 2.384291 4.440687 1.389609 6.528364 1.383495 5.819863 0.000000 2.073173 2.680833 1.095736 2.178988 2.865441 2.996999 2.965996 3.655524 4.130269 4.155818 4.198966 4.660618 4.667090 4.862907 0.000000 2.109750 3.370917 1.094114 2.149332 3.337494 3.833911 2.517451 4.455714 4.476097 5.206577 3.893614 5.680895 4.695766 5.991064 1.789458 0.000000 2.680529 2.073064 2.178942 1.095757 2.997409 2.865746 3.654156 2.965465 4.155925 4.130633 4.659280 4.198639 4.862494 4.667079 3.101990 2.531233 0.000000 3.370818 2.109541 2.149308 1.094162 3.834015 3.337351 4.455150 2.517721 5.206464 4.476019 5.680297 3.893809 5.990865 4.695657 2.531222 2.506718 1.789614 0.000000 2.082495 4.682232 2.566339 3.849348 3.323513 4.501790 1.083987 5.983391 3.821147 5.763160 2.160019 6.991855 3.380618 6.894108 3.063328 2.201720 3.959115 4.550211 0.000000 4.682367 2.082325 3.850114 2.566297 4.501908 3.323569 5.983173 1.084053 5.762751 3.821189 6.991284 2.160122 6.893642 3.380597 3.960818 4.550776 3.062257 2.202035 6.358020 0.000000 3.374748 4.092705 4.635278 4.806873 2.177225 2.802098 3.824181 5.062669 1.086370 2.829440 3.370945 5.111314 2.132735 4.146903 4.961669 5.450062 4.802139 5.855973 4.907486 6.044682 0.000000 4.092597 3.374959 4.806768 4.635323 2.802125 2.177303 5.063053 3.824164 2.829538 1.086369 5.111689 3.371080 4.147192 2.132841 4.801654 5.855929 4.962126 5.449908 6.045118 4.907528 2.293400 0.000000 3.367080 6.037392 4.577421 5.638734 3.864746 5.330238 2.149497 7.384300 3.385243 6.262533 1.084810 8.101624 2.149270 7.606245 5.036038 4.557009 5.547897 6.569586 2.502973 8.007856 4.271284 6.126591 0.000000 6.037764 3.367236 5.639581 4.577587 5.330537 3.865053 7.384663 2.149537 6.262313 3.385386 8.101624 1.084822 7.606105 2.149346 5.549497 6.570262 5.035556 4.557249 8.008499 2.503120 6.126163 4.271473 9.182802 0.000000 3.845172 5.791883 5.318612 5.976277 3.409060 4.681404 3.374306 7.000707 2.150962 5.121932 2.146565 7.330103 1.085654 6.495364 5.731028 5.757841 5.853717 7.049601 4.290571 7.857069 2.452702 4.640175 2.483403 8.390666 0.000000 5.792026 3.845352 5.976607 5.318700 4.681571 3.409276 7.001176 3.374242 5.121844 2.150980 7.330390 2.146553 6.495458 1.085730 5.854180 7.049869 5.731107 5.757798 7.857728 4.290638 4.639865 2.452816 8.391014 2.483474 7.052017 0.000000 1.5882304 0.5538640 0.4222356 -10.26866 -10.26013 -10.26000 -10.23320 -10.23318 -10.22567 -10.22567 -10.22085 -10.22084 -1.28607 -1.25320 -1.10150 -1.07847 -1.07337 -1.02323 -1.01745 -0.94865 -0.93990 -0.91555 -0.90420 -0.85117 -0.83644 -0.79524 -0.79332 -0.77338 -0.76448 -0.74015 -0.73730 -0.73072 -0.72400 -0.71670 -0.71342 -0.68212 -0.67749 -0.64917 -0.64571 -0.64136 -0.63031 -0.62768 -0.59329 -0.58694 -0.58139 -0.54410 -0.42180 -0.38078 -0.37778 -0.33187 -0.24004 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4.808100 3.793506 4.310458 2.825266 6.469646 1.403817 5.224801 2.442605 7.132633 0.000000 2.791706 4.914661 4.296208 5.012507 2.451584 3.830272 2.427376 6.181607 1.414090 4.433019 1.413462 6.594894 0.000000 4.914690 2.791715 5.012485 4.296226 3.830277 2.451588 6.181647 2.427377 4.433003 1.414091 6.594924 1.413462 5.838308 0.000000 2.130219 2.759805 1.105088 2.194737 2.926359 3.070303 3.041822 3.769213 4.201001 4.245639 4.284242 4.795483 4.754591 4.989347 0.000000 2.132888 3.431655 1.101031 2.165463 3.366078 3.870675 2.588659 4.552178 4.523492 5.252674 3.981844 5.784977 4.775482 6.076592 1.792081 0.000000 2.759856 2.130233 2.194760 1.105086 3.070487 2.926518 3.769179 3.041736 4.245852 4.201156 4.795502 4.284215 4.989481 4.754678 3.120393 2.517040 0.000000 3.431646 2.132883 2.165447 1.101033 3.870683 3.366063 4.552152 2.588653 5.252699 4.523451 5.784962 3.981819 6.076599 4.775445 2.516986 2.518591 1.792083 0.000000 2.107012 4.820250 2.641936 3.956808 3.380496 4.587436 1.093162 6.151094 3.882069 5.837020 2.193733 7.148996 3.437799 7.013224 3.136803 2.290038 4.063117 4.654923 0.000000 4.820274 2.107018 3.956875 2.641914 4.587437 3.380499 6.151091 1.093161 5.836992 3.882062 7.148966 2.193725 7.013183 3.437795 4.063243 4.654974 3.136625 2.290064 6.539963 0.000000 3.401671 4.099454 4.655876 4.818357 2.172746 2.772410 3.882119 5.069245 1.092163 2.754588 3.430424 5.083993 2.171394 4.082599 5.024981 5.482619 4.860242 5.870098 4.973597 6.064893 0.000000 4.099464 3.401669 4.818278 4.655905 2.772413 2.172741 5.069288 3.882113 2.754605 1.092164 5.084055 3.430421 4.082645 2.171394 4.859972 5.870057 5.025179 5.482570 6.064930 4.973591 2.192987 0.000000 3.395502 6.168277 4.654636 5.752201 3.917715 5.402338 2.160171 7.533767 3.445763 6.301740 1.092886 8.223223 2.194591 7.679969 5.120548 4.652597 5.689653 6.682507 2.525232 8.176103 4.350894 6.106208 0.000000 6.168313 3.395506 5.752238 4.654624 5.402335 3.917716 7.533797 2.160171 6.301696 3.445760 8.223222 1.092886 7.679931 2.194592 5.689691 6.682533 5.120465 4.652575 8.176145 2.525218 6.106130 4.350895 9.313157 0.000000 3.885596 5.881175 5.390107 6.065197 3.440907 4.714488 3.424537 7.094533 2.178081 5.102717 2.182469 7.381135 1.093958 6.494194 5.827653 5.849162 5.987710 7.140875 4.357583 7.970962 2.499748 4.564773 2.542824 8.447299 0.000000 5.881204 3.885604 6.065164 5.390124 4.714493 3.440910 7.094581 3.424539 5.102704 2.178083 7.381178 2.182471 6.494204 1.093958 5.987549 7.140857 5.827754 5.849116 7.971013 4.357578 4.564726 2.499751 8.447356 2.542829 7.024299 0.000000 1.5359810 0.5379044 0.4088993 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5579 LenP2D= 19444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.36D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -572.420132928423 -572.471505937683 -0.051373009260 -572.598912737591 -0.127406799907 -572.613045583852 -0.014132846261 -572.617293675878 -0.004248092026 -572.618508223185 -0.001214547307 -572.618626888879 -0.000118665694 -572.618633606268 -0.000006717389 -572.618655397465 -0.000021791198 -572.618655613546 -0.000000216080 -572.618655574900 0.000000038646 -572.618655733011 -0.000000158111 -572.618655739380 -0.000000006369 -572.618655739644 -0.000000000264 -572.618655739693 -0.000000000049 -572.618655739702 -0.000000000009 -572.618655740 16 5.707774203651e+02 -3.011148492389e+03 1.011379655146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.31335781e-05 7.31580713e-01 6.87927579e-04 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 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 1 0.014272474 0.007174607 0.000546457 -0.014137544 0.006880283 -0.000574489 -0.000798906 0.004991718 -0.002619590 0.000739899 0.005105923 0.002626140 -0.008085155 -0.016856276 0.002061970 0.007865721 -0.016894692 -0.002081581 0.014727944 0.010976398 -0.002195017 -0.014731456 0.011109674 0.002220705 -0.015891741 -0.005713218 -0.000260475 0.015980348 -0.005552835 0.000265442 0.017199060 0.007854598 -0.002189048 -0.017142065 0.007885620 0.002184410 0.006134866 -0.018428712 0.003480549 -0.006173444 -0.018529759 -0.003476979 -0.004318894 0.005115460 -0.005605223 0.001989363 0.003020628 -0.000450561 0.004310384 0.005134358 0.005593606 -0.001962073 0.003014726 0.000474612 0.002374440 0.005545926 -0.000812319 -0.002380903 0.005503107 0.000801359 -0.005251739 -0.001994229 0.001093301 0.005238074 -0.002000937 -0.001101434 0.005128791 0.003182320 -0.000509437 -0.005116555 0.003174525 0.000529773 0.002493247 -0.004870376 0.001244805 -0.002464135 -0.004828836 -0.001246976 0.018529759 0.007589726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -572.628821449419 -572.628897692127 -0.000076242708 -572.628888166170 0.000009525957 -572.628899451823 -0.000011285652 -572.628931303863 -0.000031852040 -572.628931381757 -0.000000077894 -572.628931481439 -0.000000099682 -572.628931612406 -0.000000130967 -572.628931625668 -0.000000013262 -572.628931626005 -0.000000000338 -572.628931626050 -0.000000000045 -572.628931626048 0.000000000002 -572.628931626 12 5.698524319072e+02 -2.984552515204e+03 9.988651457702e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 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 -14.411441 -14.411441 -10.297525 -10.297393 -10.272016 -10.272011 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0.242440 0.269751 0.285144 0.296651 0.297134 0.321818 0.338295 0.338811 0.362008 0.378674 0.443462 0.448604 0.464997 0.544955 0.553427 0.599657 0.600598 0.613768 0.645200 0.646337 0.651896 0.657763 0.663437 0.689579 0.706084 0.730649 0.737274 0.787820 0.808834 0.845384 0.865014 0.890404 0.893442 0.917419 0.942331 0.992452 0.999562 1.019738 1.101920 1.161153 1.187910 1.203542 21.958083 22.108425 22.155644 22.200999 22.207805 22.226467 22.288397 22.315088 22.320163 22.351892 22.417172 22.434886 31.155107 31.156054 22.045159 22.045158 15.956150 15.953010 15.954824 15.955401 15.957346 15.955995 15.952677 15.954289 15.954622 15.955549 15.954315 15.954659 1.830801 1.967391 1.538093 1.643534 1.626150 1.674328 1.774122 1.630237 1.555318 1.606401 1.693883 1.623185 1.308815 1.455839 1.162422 1.308162 1.516914 1.346217 1.248729 1.292849 1.389982 1.302054 1.312245 1.210780 1.347211 1.388591 1.288541 1.268490 1.447845 1.465619 1.227805 1.291235 1.345106 1.288168 1.677926 1.678687 1.458649 1.630134 2.123353 1.737833 1.890310 1.686853 1.239593 1.676946 1.507973 1.479967 1.923941 1.359137 1.573306 1.411620 1.509375 1.496053 1.263561 1.564540 1.621204 1.370913 1.523470 1.086890 1.476824 1.029367 1.487457 1.416431 1.589347 1.161866 1.504908 1.262360 1.796893 1.223914 1.432480 1.632865 1.790267 1.616119 2.137099 1.784972 1.527542 1.875520 1.989066 1.312446 2.103817 1.972948 1.532730 1.970189 2.073892 1.407833 1.924861 1.442566 2.182577 1.684162 1.596481 1.884575 1.639337 1.798281 1.728868 2.298952 3.255876 2.426847 1.497269 3.262395 2.841270 2.793713 1.410194 1.569983 1.960570 2.187334 2.153630 1.944802 1.905291 2.861414 2.669320 2.808414 2.870234 2.791411 2.811981 2.858268 2.676843 2.842055 2.947432 2.785191 2.855545 2.906352 2.640734 2.596927 2.660367 2.854875 2.773631 2.594729 2.587022 2.649822 2.630398 3.085641 2.690258 2.643799 3.507672 3.289823 3.379102 3.393335 57.408186 57.402967 57.409922 57.411859 57.403607 57.402692 57.384414 57.398492 57.399094 57.388364 57.386115 57.383179 80.070687 80.071768 5.698524319072D+02 PT641.300S 2017-04-14T10:31:19.000+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 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 H -0.126899 -0.126915 -0.426325 -0.426213 0.364484 0.364099 -0.155793 -0.155664 -0.268655 -0.268590 -0.128374 -0.128391 -0.128261 -0.128197 0.323643 0.310404 0.323615 0.310410 0.303544 0.303494 0.294026 0.294011 0.315897 0.315911 0.322390 0.322352 2.00000 -10.27201 -10.26103 -10.26093 -10.23496 -10.23495 -10.23085 -10.23084 -10.22491 -10.22491 -1.26290 -1.23393 -1.08758 -1.06718 -1.06025 -1.01196 -1.00957 -0.93561 -0.92908 -0.91116 -0.89527 -0.84697 -0.82574 -0.78487 -0.78400 -0.76403 -0.75878 -0.73224 -0.72736 -0.72081 -0.72041 -0.71288 -0.70647 -0.67512 -0.67342 -0.64439 -0.64222 -0.63967 -0.62775 -0.62753 -0.58867 -0.57975 -0.57441 -0.54076 -0.42280 -0.38336 -0.37802 -0.33411 -0.25111 -0.24795 -0.21956 -0.21589 -0.20291 -0.18857 -0.18842 -0.17432 -0.17039 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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 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 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15927 0.83092 0.84005 0.71344 1.01095 0.99843 1.05187 0.09133 0.09796 0.36327 1.15927 0.83092 0.84005 0.71345 1.01095 0.99842 1.05187 0.09134 0.09796 0.36327 1.17429 0.81420 0.73730 0.67564 0.87486 0.81321 0.96312 0.07897 0.10192 0.17114 1.17429 0.81420 0.73730 0.67563 0.87484 0.81321 0.96313 0.07895 0.10191 0.17116 1.17433 0.81395 0.76563 0.34142 0.89957 0.86764 0.81767 -0.08595 -0.13299 0.17519 1.17433 0.81395 0.76563 0.34142 0.89958 0.86763 0.81767 -0.08596 -0.13296 0.17517 1.17446 0.81407 0.77994 0.48389 0.81485 1.00613 0.74496 0.05162 0.10681 0.16346 1.17446 0.81407 0.77994 0.48389 0.81485 1.00613 0.74497 0.05161 0.10681 0.16345 1.17437 0.81400 0.76012 0.57877 0.93632 0.93822 0.74265 -0.00177 0.12616 0.18516 1.17437 0.81400 0.76012 0.57876 0.93631 0.93821 0.74266 -0.00179 0.12617 0.18516 1.17442 0.81409 0.76694 0.55888 0.99125 0.89279 0.71918 0.11874 -0.08249 0.16973 1.17442 0.81409 0.76694 0.55888 0.99125 0.89278 0.71918 0.11874 -0.08248 0.16972 1.17450 0.81403 0.77337 0.55353 0.92971 0.96327 0.67970 -0.00598 0.07465 0.17132 1.17450 0.81403 0.77337 0.55353 0.92972 0.96325 0.67972 -0.00596 0.07464 0.17131 0.50173 0.17943 0.50271 0.19182 0.50173 0.17942 0.50271 0.19182 0.50207 0.19378 0.50207 0.19377 0.50535 0.20832 0.50535 0.20832 0.49864 0.18951 0.49864 0.18951 0.50098 0.18126 0.50098 0.18126 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 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 H -0.157509 -0.157513 -0.404638 -0.404608 0.363551 0.363523 -0.140184 -0.140179 -0.254000 -0.253993 -0.123535 -0.123535 -0.128093 -0.128094 0.318839 0.305467 0.318844 0.305469 0.304155 0.304157 0.286325 0.286325 0.311853 0.311853 0.317759 0.317760 2.00000 2.44366795e-05 7.43004845e-01 3.74677462e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 1.8885 0.0010 1.8885 -1.1064 -37.8367 -77.5132 -0.0013 -0.5820 0.0011 37.7124 0.9821 -38.6945 -0.0013 -0.5820 0.0011 -0.0025 2.1923 -0.0208 0.0025 -20.3525 0.0083 -0.0014 5.1896 -0.0039 -15.9160 -1238.9518 -644.9649 -120.1011 0.0148 5.4776 0.0136 -0.0029 3.4983 -0.0050 -346.6412 -451.5361 -161.4485 0.0032 9.8466 0.0083 0 -572.6289316 3.552E-9 6.734E-5 28.0382414,0.7301388,-28.7683802,-0.0009359,-0.4326681,0.0008283 C01 [X(C12H12N2)] 0.0000114 0.5612115 0.0000409 @ -0.000068853 -0.000007175 -0.000052024 0.000064368 -0.000005331 0.000049261 0.000103361 -0.000025831 0.000148932 -0.000103730 -0.000027282 -0.000150290 -0.000117142 0.000030233 -0.000012196 0.000118571 0.000036143 0.000015158 -0.000153463 0.000112453 -0.000099805 0.000152999 0.000109980 0.000098494 -0.000001518 -0.000089706 0.000012820 0.000000944 -0.000093695 -0.000013952 0.000181443 0.000027078 0.000006178 -0.000181487 0.000027073 -0.000004065 0.000080772 0.000014552 0.000000711 -0.000078776 0.000016600 -0.000000643 0.000012626 0.000007362 0.000020983 -0.000046045 -0.000039047 0.000028607 -0.000010812 0.000006419 -0.000020507 0.000046101 -0.000039399 -0.000027097 0.000102359 -0.000071710 0.000039070 -0.000101473 -0.000070799 -0.000038365 0.000027527 0.000017775 0.000000325 -0.000027727 0.000018019 -0.000000091 -0.000033120 0.000003195 -0.000027068 0.000033273 0.000003570 0.000024734 -0.000030740 0.000020087 -0.000001833 0.000030542 0.000019436 0.000002664 172.1418 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:26NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000006795 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.1418 2 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:26NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10811.inp" -scrdir="/scratch/" chk=000006795-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 000006795 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 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 1 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 1.0078250 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 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 (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| 0.000180 0.000067 0.010652 0.002722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.560083e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.2059858534 164 384 164 48 48 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 26 26 26 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 0 172.1418 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:26NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.874369 0.000000 1.504613 2.472825 0.000000 2.472829 1.504620 1.529211 0.000000 1.392483 2.480773 2.485482 2.822170 0.000000 2.480777 1.392486 2.822123 2.485520 1.486226 0.000000 1.374284 4.239959 2.494990 3.669070 2.417433 3.760067 0.000000 4.239977 1.374286 3.669101 2.494976 3.760062 2.417432 5.608546 0.000000 2.408604 3.755920 3.779332 4.179878 1.410149 2.539656 2.790391 4.928396 0.000000 3.755936 2.408605 4.179822 3.779357 2.539660 1.410147 4.928429 2.790384 3.034697 0.000000 2.414719 5.111866 3.793509 4.808084 2.825266 4.310461 1.403817 6.469622 2.442610 5.224837 0.000000 5.111895 2.414725 4.808100 3.793506 4.310458 2.825267 6.469647 1.403818 5.224801 2.442605 7.132634 0.000000 2.791705 4.914661 4.296208 5.012507 2.451584 3.830272 2.427376 6.181607 1.414090 4.433020 1.413462 6.594895 0.000000 4.914690 2.791715 5.012485 4.296226 3.830277 2.451588 6.181647 2.427378 4.433002 1.414090 6.594924 1.413462 5.838308 0.000000 2.130219 2.759805 1.105088 2.194737 2.926359 3.070304 3.041823 3.769213 4.201001 4.245639 4.284242 4.795484 4.754591 4.989348 0.000000 2.132889 3.431656 1.101031 2.165463 3.366078 3.870675 2.588659 4.552178 4.523492 5.252674 3.981844 5.784977 4.775481 6.076592 1.792080 0.000000 2.759856 2.130233 2.194760 1.105086 3.070487 2.926519 3.769179 3.041736 4.245852 4.201156 4.795503 4.284215 4.989481 4.754678 3.120393 2.517040 0.000000 3.431646 2.132883 2.165446 1.101032 3.870682 3.366063 4.552152 2.588653 5.252698 4.523451 5.784962 3.981820 6.076599 4.775445 2.516986 2.518591 1.792083 0.000000 2.107011 4.820250 2.641936 3.956808 3.380495 4.587435 1.093161 6.151093 3.882069 5.837020 2.193733 7.148996 3.437799 7.013224 3.136803 2.290037 4.063116 4.654922 0.000000 4.820274 2.107018 3.956874 2.641914 4.587437 3.380499 6.151091 1.093161 5.836992 3.882062 7.148966 2.193726 7.013182 3.437796 4.063243 4.654974 3.136625 2.290063 6.539962 0.000000 3.401671 4.099455 4.655877 4.818357 2.172747 2.772410 3.882119 5.069246 1.092163 2.754588 3.430425 5.083994 2.171394 4.082599 5.024982 5.482619 4.860243 5.870098 4.973597 6.064893 0.000000 4.099464 3.401669 4.818278 4.655904 2.772414 2.172740 5.069289 3.882112 2.754605 1.092164 5.084056 3.430421 4.082646 2.171393 4.859973 5.870056 5.025179 5.482570 6.064929 4.973590 2.192987 0.000000 3.395501 6.168277 4.654636 5.752201 3.917715 5.402338 2.160171 7.533767 3.445763 6.301741 1.092886 8.223224 2.194591 7.679969 5.120548 4.652597 5.689653 6.682507 2.525232 8.176103 4.350895 6.106209 0.000000 6.168313 3.395505 5.752237 4.654623 5.402334 3.917715 7.533797 2.160171 6.301695 3.445759 8.223222 1.092886 7.679931 2.194592 5.689691 6.682533 5.120466 4.652576 8.176144 2.525219 6.106130 4.350894 9.313157 0.000000 3.885595 5.881175 5.390107 6.065196 3.440907 4.714488 3.424538 7.094533 2.178081 5.102717 2.182469 7.381135 1.093958 6.494194 5.827653 5.849161 5.987710 7.140874 4.357583 7.970961 2.499748 4.564773 2.542825 8.447299 0.000000 5.881204 3.885604 6.065163 5.390124 4.714493 3.440910 7.094582 3.424540 5.102703 2.178083 7.381178 2.182471 6.494204 1.093958 5.987550 7.140857 5.827754 5.849116 7.971012 4.357578 4.564726 2.499750 8.447356 2.542829 7.024298 0.000000 C12H12N2(2+) 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 0 172.1418 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3/rA:26NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s5;s6;s7;s8;s9s11;s10s12;s3;s3;s4;s4;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5359809 0.5379044 0.4088993 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= 5886 NPrTT= 30220 LenC2= 5579 LenP2D= 19444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.36D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -572.438415227522 -572.484074851576 -0.045659624054 -572.609046746256 -0.124971894680 -572.621325712855 -0.012278966598 -572.627336560671 -0.006010847816 -572.628719749790 -0.001383189119 -572.628890557678 -0.000170807888 -572.628898238253 -0.000007680575 -572.628927987456 -0.000029749204 -572.628928084646 -0.000000097190 -572.628928176570 -0.000000091924 -572.628928295296 -0.000000118726 -572.628928307683 -0.000000012387 -572.628928308017 -0.000000000333 -572.628928308096 -0.000000000079 -572.628928308101 -0.000000000005 -572.628928308 16 5.698524511878e+02 -2.984552508070e+03 9.988651427201e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.87D-15 1.23D-09 XBig12= 6.00D+02 2.07D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.87D-15 1.23D-09 XBig12= 6.23D+01 1.94D+00. 78 vectors produced by pass 2 Test12= 6.87D-15 1.23D-09 XBig12= 3.85D-01 6.90D-02. 78 vectors produced by pass 3 Test12= 6.87D-15 1.23D-09 XBig12= 5.83D-05 7.92D-04. 48 vectors produced by pass 4 Test12= 6.87D-15 1.23D-09 XBig12= 7.82D-09 9.06D-06. 3 vectors produced by pass 5 Test12= 6.87D-15 1.23D-09 XBig12= 4.79D-13 9.44D-08. 2 vectors produced by pass 6 Test12= 6.87D-15 1.23D-09 XBig12= 2.52D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.967 0.000 137.545 1.304 -0.002 60.027 416.352 -0.002 296.322 3.193 -0.006 96.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1249.600S 2017-04-14T10:37:02.000+02:00 -14.41144 -14.41144 -10.29752 -10.29739 -10.27202 -10.27201 -10.26103 -10.26093 -10.23496 -10.23495 -10.23085 -10.23084 -10.22491 -10.22491 -1.26290 -1.23393 -1.08758 -1.06718 -1.06025 -1.01196 -1.00957 -0.93561 -0.92908 -0.91116 -0.89527 -0.84697 -0.82574 -0.78487 -0.78400 -0.76403 -0.75878 -0.73223 -0.72736 -0.72081 -0.72041 -0.71288 -0.70647 -0.67512 -0.67342 -0.64439 -0.64221 -0.63967 -0.62775 -0.62753 -0.58867 -0.57975 -0.57441 -0.54076 -0.42280 -0.38336 -0.37802 -0.33411 -0.25110 -0.24795 -0.21956 -0.21589 -0.20291 -0.18857 -0.18842 -0.17432 -0.17039 -0.15416 -0.14967 -0.14160 -0.13209 -0.12852 -0.11640 -0.11533 -0.10070 -0.08619 -0.08440 -0.07339 -0.07190 -0.06121 -0.05367 -0.05120 -0.04317 -0.02818 -0.02316 -0.01871 -0.01433 0.00504 0.01262 0.02290 0.02829 0.03033 0.03574 0.05065 0.05435 0.05590 0.07336 0.07806 0.08800 0.08960 0.09170 0.09684 0.10182 0.11710 0.12120 0.12918 0.13744 0.14588 0.16599 0.18050 0.18728 0.19838 0.23279 0.24080 0.24244 0.26975 0.28514 0.29665 0.29713 0.32182 0.33829 0.33881 0.36201 0.37868 0.44346 0.44860 0.46500 0.54496 0.55343 0.59966 0.60060 0.61377 0.64520 0.64634 0.65190 0.65776 0.66344 0.68958 0.70608 0.73065 0.73727 0.78782 0.80884 0.84538 0.86501 0.89040 0.89344 0.91742 0.94233 0.99245 0.99956 1.01974 1.10192 1.16115 1.18791 1.20354 21.95808 22.10843 22.15564 22.20100 22.20780 22.22647 22.28840 22.31509 22.32016 22.35189 22.41717 22.43489 31.15511 31.15605 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 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 H -0.157509 -0.157513 -0.404638 -0.404608 0.363557 0.363529 -0.140182 -0.140178 -0.254003 -0.253996 -0.123539 -0.123539 -0.128094 -0.128094 0.318838 0.305468 0.318843 0.305469 0.304157 0.304159 0.286325 0.286325 0.311853 0.311853 0.317759 0.317759 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.157509 -0.157513 0.219668 0.219703 0.363557 0.363529 0.163975 0.163981 0.032322 0.032329 0.188314 0.188314 0.189665 0.189666 2.00000 9.90077996e-06 5.61203768e-01 -3.14122172e-05 2.07967467e+02 -4.67634408e-04 1.37545455e+02 1.30396262e+00 -1.52275960e-03 6.00265987e+01 -10.1249 -7.8550 0.0005 0.0007 0.0008 8.8943 83.3144 101.2402 177.5284 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 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