Gaussian 09 GINC-KIMIK2072 CBGUSER 000271921 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1685999999999 0 1 AuxInfo=1/0/N:8,9,16,17,14,13,18,15,10,12,11,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1,16.2,17.2/rA:32NN2N2NNN1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s2s3s5;s10;s10;s13;s14;s15s16;s6s15;s8;s8;s8;s9;s9;s9;s13;s14;s4;s4;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11180.inp" -scrdir="/scratch/" chk=000271921.chk nprocshared=4 mem=3GB #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 000271921 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 14 14 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 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 7 10 11 7 12 11 12 11 27 28 12 31 32 18 8 9 19 20 21 22 23 24 13 14 15 25 16 26 17 18 17 29 30 1.5601 1.4402 1.4116 1.4648 1.3234 1.3375 1.4301 1.4119 1.0193 1.0123 1.3998 1.0115 1.0106 1.1559 1.5367 1.5312 1.0999 1.0969 1.0955 1.1019 1.0935 1.097 1.405 1.4089 1.4018 1.0949 1.3948 1.0924 1.4035 1.4359 1.3984 1.0916 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 7 10 7 11 11 11 27 12 12 31 1 1 1 2 2 8 7 7 7 19 19 20 7 7 7 22 22 23 1 1 13 1 1 3 2 2 3 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 12 12 27 28 28 31 32 32 2 8 9 8 9 9 19 20 21 20 21 21 22 23 24 23 24 24 13 14 14 3 4 4 3 5 5 15 25 25 16 26 26 17 18 18 17 29 29 16 30 30 119.2433 118.5959 121.1704 120.9348 116.6865 114.8344 117.4459 113.1393 116.8308 117.1994 115.4095 111.6297 106.389 108.8044 109.4736 108.1216 112.4621 109.7321 111.8269 112.5294 106.5076 107.9821 108.0108 109.5216 112.9193 111.9338 107.6111 106.1269 108.4173 118.954 120.7636 120.2817 123.7379 118.8825 117.3608 125.3663 120.3646 114.2566 119.0635 120.1839 120.7512 119.7283 120.0011 120.2706 120.9734 119.3505 119.6757 120.6612 119.6594 119.6784 119.2906 120.3062 120.4031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 6 6 18 18 15 15 21 21 -1 -2 180.0387 estimate D2E/DX2|estimate D2E/DX2 180.0073 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 10 10 10 11 11 11 7 7 11 11 7 7 10 10 12 12 12 7 7 12 12 11 11 27 27 28 28 31 31 32 32 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 1 1 14 14 1 1 13 13 10 10 25 25 10 10 26 26 13 13 18 18 14 14 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 10 10 10 10 11 11 11 11 7 7 7 12 12 11 11 12 12 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 8 9 2 8 9 13 14 13 14 3 4 3 4 1 8 9 3 5 1 4 2 5 1 3 1 3 2 3 2 3 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 15 25 15 25 16 26 16 26 17 18 17 18 17 29 17 29 16 30 16 30 15 30 15 30 153.0068 -87.624 33.7658 -15.7461 103.6231 -134.9871 62.3337 -117.3674 -129.2116 51.0873 2.5443 -179.0747 -165.9832 12.3978 19.1521 -98.3745 138.7969 -9.8782 168.7604 8.365 -170.0388 -5.1706 176.1177 170.5139 -11.0021 33.7708 -147.7451 16.4368 -164.7808 159.6225 -21.5952 -177.4255 -59.4666 62.3184 -56.6599 61.299 -176.916 63.5509 -178.4901 -56.7051 171.5425 -68.5615 54.125 50.133 170.0289 -67.2846 -70.856 49.0399 171.7264 -179.6191 -0.0543 0.0836 179.6484 179.9356 -0.0862 0.2384 -179.7834 -0.3212 179.8894 -179.8835 0.3272 -0.3293 -179.9751 179.6925 0.0467 0.2337 -179.9049 -179.9775 -0.1162 0.0956 -179.7656 179.7414 -0.1199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8507 LenP2D= 28323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.84D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00301 0.00488 0.00639 0.00914 0.01053 0.01549 0.01656 0.01676 0.01741 0.01871 0.01932 0.02015 0.02053 0.02057 0.02065 0.02078 0.02108 0.02123 0.02137 0.03520 0.04033 0.05327 0.05400 0.05664 0.05748 0.05984 0.06911 0.07022 0.07849 0.08436 0.14644 0.15653 0.15767 0.15950 0.15997 0.15999 0.16000 0.16001 0.16007 0.16013 0.16032 0.16070 0.16093 0.16179 0.16541 0.17726 0.21989 0.23368 0.23470 0.23755 0.24648 0.25103 0.25485 0.25573 0.25955 0.26677 0.28525 0.29397 0.31794 0.33441 0.33661 0.33849 0.34036 0.34065 0.34258 0.34531 0.34552 0.34638 0.34801 0.35704 0.39311 0.40047 0.40391 0.41125 0.41924 0.42836 0.44176 0.44438 0.45068 0.45219 0.45571 0.45676 0.45787 0.45937 0.47596 0.48962 0.56009 0.59374 1.21939 RFO step: Lambda=-4.41424568D-09. 1 2 0.00052456 0.00000009 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.93660 2.70819 2.64262 2.78343 2.50630 2.52297 2.67521 2.61030 1.92226 1.92081 2.61280 1.91940 1.91866 2.26007 2.93581 2.91001 2.08562 2.08726 2.08896 2.08231 2.08378 2.08467 2.67702 2.69049 2.68484 2.06609 2.66565 2.06896 2.68706 2.72318 2.66663 2.06906 2.06742 2.14762 2.01905 2.11649 2.03884 2.00679 2.03441 2.13206 2.10416 2.08157 2.07595 2.12523 1.92068 1.89645 1.91456 1.90798 1.87688 1.94733 1.89962 1.92668 1.95364 1.88789 1.89241 1.90217 1.87095 1.97170 1.92685 1.89892 1.88321 1.90965 2.11515 2.09024 2.07774 2.16022 2.06178 2.06118 2.21526 2.09568 1.97209 2.09825 2.09590 2.08901 2.10428 2.07430 2.10456 2.10059 2.08951 2.09305 2.10441 2.08922 2.08941 2.08092 2.09113 2.11113 3.14289 3.14328 2.49134 -1.70330 0.42975 -0.64280 1.44574 -2.70439 1.05014 -2.07936 -2.09930 1.05438 0.29553 -2.84993 -2.83876 0.29897 0.56629 -1.51523 2.65098 -0.14683 3.01532 0.15551 -2.98223 -0.25520 2.86707 -3.09382 0.04414 0.21663 -2.92860 -0.04024 3.11921 3.07033 -0.05341 -3.05847 -0.98895 1.13324 -0.96203 1.10750 -3.05350 1.11168 -3.10198 -0.97979 3.02783 -1.16374 0.98086 0.93924 3.03085 -1.10773 -1.15290 0.93871 3.08331 -3.11531 0.03366 0.01428 -3.11993 3.13107 0.00057 0.00130 -3.12919 -0.01745 3.13413 3.11680 -0.01481 -0.01400 -3.13729 3.11630 -0.00699 0.00479 -3.13919 3.13638 -0.00760 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-0.00008 -0.00018 -0.00003 -0.00003 -0.00003 -0.00008 -0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 -0.00005 -0.00005 -0.00005 -0.00011 -0.00012 -0.00011 0.00002 0.00001 -0.00006 -0.00007 0.00000 -0.00002 0.00007 0.00006 0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00003 2.93667 2.70819 2.64263 2.78340 2.50631 2.52299 2.67522 2.61032 1.92227 1.92081 2.61280 1.91941 1.91866 2.26007 2.93581 2.90999 2.08563 2.08727 2.08895 2.08231 2.08379 2.08467 2.67702 2.69050 2.68484 2.06609 2.66565 2.06896 2.68705 2.72319 2.66663 2.06905 2.06741 2.14767 2.01898 2.11650 2.03879 2.00680 2.03440 2.13207 2.10413 2.08157 2.07596 2.12522 1.92064 1.89643 1.91455 1.90800 1.87693 1.94735 1.89962 1.92669 1.95364 1.88788 1.89241 1.90216 1.87096 1.97171 1.92686 1.89891 1.88320 1.90965 2.11516 2.09023 2.07773 2.16020 2.06181 2.06117 2.21523 2.09568 1.97212 2.09825 2.09591 2.08900 2.10428 2.07430 2.10455 2.10060 2.08950 2.09305 2.10441 2.08922 2.08941 2.08091 2.09114 2.11112 3.14289 3.14329 2.49095 -1.70370 0.42934 -0.64308 1.44545 -2.70469 1.04973 -2.07970 -2.09983 1.05393 0.29561 -2.84985 -2.83857 0.29916 0.56658 -1.51490 2.65126 -0.14694 3.01510 0.15561 -2.98212 -0.25531 2.86707 -3.09388 0.04408 0.21680 -2.92843 -0.04023 3.11912 3.07024 -0.05359 -3.05850 -0.98897 1.13321 -0.96211 1.10742 -3.05358 1.11168 -3.10198 -0.97979 3.02775 -1.16382 0.98078 0.93919 3.03080 -1.10778 -1.15302 0.93859 3.08320 -3.11529 0.03368 0.01422 -3.12000 3.13106 0.00056 0.00138 -3.12913 -0.01744 3.13415 3.11682 -0.01479 -0.01404 -3.13730 3.11627 -0.00699 0.00481 -3.13917 3.13640 -0.00759 0.01085 -3.12832 3.13411 -0.00507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002534 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.078511e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 7 10 11 7 12 11 12 11 27 28 12 31 32 18 8 9 19 20 21 22 23 24 13 14 15 25 16 26 17 18 17 29 30 1.554 1.4331 1.3984 1.4729 1.3263 1.3351 1.4157 1.3813 1.0172 1.0164 1.3826 1.0157 1.0153 1.196 1.5536 1.5399 1.1037 1.1045 1.1054 1.1019 1.1027 1.1032 1.4166 1.4237 1.4208 1.0933 1.4106 1.0948 1.4219 1.441 1.4111 1.0949 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 7 7 10 7 11 11 11 27 12 12 31 1 1 1 2 2 8 7 7 7 19 19 20 7 7 7 22 22 23 1 1 13 1 1 3 2 2 3 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 1 1 2 3 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 12 12 27 28 28 31 32 32 2 8 9 8 9 9 19 20 21 20 21 21 22 23 24 23 24 24 13 14 14 3 4 4 3 5 5 15 25 25 16 26 26 17 18 18 17 29 29 16 30 30 123.0497 115.6832 121.2657 116.8168 114.9805 116.563 122.158 120.5597 119.2652 118.9431 121.7669 110.0469 108.6587 109.6964 109.3191 107.5376 111.5739 108.8401 110.3906 111.9353 108.1679 108.4273 108.9863 107.1975 112.9702 110.4004 108.8002 107.9002 109.4151 121.189 119.7618 119.0456 123.7717 118.1311 118.0968 126.9249 120.0737 112.9922 120.2212 120.0861 119.6914 120.5662 118.8485 120.5822 120.3549 119.7199 119.9227 120.5737 119.7036 119.7144 119.228 119.8132 120.9587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 6 18 15 21 -1 180.0743 -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 10 10 10 11 11 11 7 7 11 11 7 7 10 10 12 12 12 7 7 12 12 11 11 27 27 28 28 31 31 32 32 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 1 1 14 14 1 1 13 13 10 10 25 25 10 10 26 26 13 13 18 18 14 14 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 10 10 10 10 11 11 11 11 7 7 7 12 12 11 11 12 12 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 8 9 2 8 9 13 14 13 14 3 4 3 4 1 8 9 3 5 1 4 2 5 1 3 1 3 2 3 2 3 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 15 25 15 25 16 26 16 26 17 18 17 18 17 29 17 29 16 30 16 30 15 30 15 142.7433 -97.5922 24.6229 -36.8299 82.8346 -154.9503 60.1688 -119.1386 -120.2812 60.4114 16.9324 -163.2888 -162.649 17.1297 32.4458 -86.8164 151.8902 -8.4125 172.7652 8.9098 -170.869 -14.6219 164.271 -177.2626 2.5289 12.4119 -167.7966 -2.3054 178.7173 175.9169 -3.0603 -175.2375 -56.6625 64.9298 -55.12 63.4549 -174.9528 63.6948 -177.7302 -56.1379 173.4821 -66.6772 56.1994 53.8144 173.6551 -63.4683 -66.0565 53.7842 176.6608 -178.4938 1.9288 0.8184 -178.759 179.3968 0.0327 0.0745 -179.2895 -0.9997 179.5724 178.5794 -0.8485 -0.8021 -179.7534 178.5509 -0.4004 0.2745 -179.8621 179.7013 -0.4353 0.6222 -179.2395 179.5735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:8,9,16,17,14,13,18,15,10,12,11,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1,16.2,17.2/rA:32NN2N2NNN1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s2s3s5;s10;s10;s13;s14;s15s16;s6s15;s8;s8;s8;s9;s9;s9;s13;s14;s4;s4;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.502824 0.000000 2.424527 2.446935 0.000000 2.431265 4.205894 2.349008 0.000000 4.167976 2.363001 2.376856 4.715892 0.000000 5.927547 7.818812 8.227414 7.128493 9.898546 0.000000 1.560096 1.464772 2.913007 3.854577 3.710084 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6.095770 2.721993 3.872171 3.272744 0.000000 2.856418 3.396279 4.913014 5.188255 5.733353 5.208097 2.200956 2.761975 1.093455 2.719896 4.211754 4.505653 2.764193 3.510486 3.570884 4.175546 4.210561 4.364864 3.096951 3.788430 2.580349 1.771666 0.000000 2.725324 2.760937 4.173037 4.723373 4.804755 6.670736 2.191502 3.507597 1.096968 2.948605 3.704256 3.692758 3.727582 3.270230 4.581059 4.225132 4.803458 5.687759 3.855928 4.357125 3.792656 1.757532 1.776768 0.000000 2.671200 4.446687 4.878443 4.352257 6.433803 3.490928 3.033279 2.632028 3.405757 2.172484 3.836626 5.089399 1.094899 3.433113 2.175630 3.903971 3.435308 2.683494 3.514236 3.040942 1.774031 4.227698 2.841209 4.073488 0.000000 2.707557 4.524872 3.929521 2.779512 5.778480 6.480628 3.867423 5.065531 3.890949 2.172014 2.900900 4.573392 3.428947 1.092434 3.888842 2.162231 3.416892 5.324762 5.951546 5.427193 5.119085 4.911531 4.046608 3.300336 4.333717 0.000000 3.316281 4.717819 2.476826 1.019251 4.729485 8.034247 4.610765 5.306551 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1.539911 2.558169 0.000000 1.433114 3.751220 3.694202 2.817091 5.437254 4.918761 2.626362 3.478541 2.920109 0.000000 1.398413 2.795222 1.335097 1.381310 3.521085 7.046965 2.500810 3.217466 3.765380 2.467721 0.000000 2.719616 1.326276 1.415661 3.590761 1.382634 8.637647 2.385611 3.168766 3.612569 4.101381 2.320117 0.000000 2.482604 4.646264 4.792931 3.778236 6.540707 3.562356 3.268072 3.616289 3.314047 1.416616 3.567199 5.163778 0.000000 2.471142 4.534532 4.275094 3.159322 5.942003 5.460100 3.703537 4.801675 3.777378 1.423744 3.115977 4.743332 2.447913 0.000000 3.778698 5.951178 6.068868 4.763071 7.843840 2.637024 4.600067 4.988766 4.364371 2.459970 4.789532 6.482514 1.420755 2.823080 0.000000 3.765832 5.862199 5.659255 4.274739 7.346372 4.909780 4.917094 5.899994 4.730800 2.461597 4.453621 6.147143 2.828959 1.410602 2.443900 0.000000 4.285309 6.474002 6.437747 4.974081 8.199390 3.565598 5.292355 5.989236 4.984376 2.852456 5.154373 6.905483 2.466230 2.450714 1.421932 1.411118 0.000000 4.957333 7.007888 7.240024 5.941497 9.000793 1.195978 5.574678 5.650717 5.254393 3.773680 5.984650 7.622319 2.474910 4.264123 1.441047 3.763000 2.478464 0.000000 3.481116 2.666349 4.171014 5.318344 4.467692 7.091381 2.176932 1.103664 2.819144 4.446691 4.148778 3.532003 4.549358 5.719965 5.864176 6.809271 6.881660 6.429817 0.000000 2.737910 2.757116 3.022531 3.901127 4.064288 6.927095 2.197568 1.104533 3.515491 3.847901 2.938688 2.986376 4.089823 5.141616 5.492247 6.306412 6.465649 6.178399 1.788368 0.000000 2.830092 3.441539 4.276606 4.571286 5.392124 5.420068 2.217794 1.105429 2.807228 3.354992 3.715580 4.160709 3.053455 4.760738 4.326180 5.657483 5.492747 4.776105 1.792023 1.799011 0.000000 3.466753 2.582420 4.798952 5.810423 4.829285 6.901369 2.142179 2.810637 1.101909 4.009549 4.570761 3.899667 4.320050 4.860122 5.348453 5.798755 6.016742 6.104566 2.622526 3.811997 3.181109 0.000000 2.866202 3.415460 4.942250 5.189695 5.740582 5.144467 2.216436 2.800699 1.102691 2.804307 4.235619 4.523473 2.720304 3.750857 3.611776 4.446322 4.395837 4.318189 3.149878 3.816801 2.597302 1.792564 0.000000 2.742300 2.711653 4.373727 4.968783 4.800854 6.521204 2.184628 3.516729 1.103161 2.941091 3.892576 3.759252 3.611604 3.375511 4.478147 4.298475 4.780669 5.531902 3.832602 4.356504 3.812577 1.782810 1.800447 0.000000 2.721540 4.592575 4.880957 4.121755 6.550392 3.534561 3.140657 3.008932 3.319071 2.180603 3.781006 5.175048 1.093330 3.442773 2.180082 3.922104 3.453239 2.693725 3.897703 3.488106 2.214382 4.166705 2.651704 3.923874 0.000000 2.678611 4.353371 3.914947 3.063046 5.413548 6.554769 3.873283 5.149015 4.068706 2.174846 2.974535 4.371979 3.434668 1.094848 3.917778 2.181739 3.444615 5.358796 6.015940 5.402120 5.326864 5.077497 4.314602 3.490299 4.341756 0.000000 3.289048 4.712464 2.479911 1.017218 4.671005 7.920479 4.537779 5.019350 5.774735 3.822657 2.049248 3.872795 4.785261 4.032542 5.732734 5.106163 5.874044 6.889605 5.980017 4.460140 5.384403 6.617120 6.139314 5.810380 5.090770 3.764715 0.000000 2.617917 4.803742 3.258353 1.016449 5.557707 6.197890 4.103198 4.553458 5.077965 2.543640 2.106133 4.422029 3.246447 2.856932 4.046265 3.725856 4.253296 5.166908 5.634631 4.255542 4.579766 6.063778 5.148212 5.161084 3.671002 3.053953 1.766153 0.000000 4.641630 6.597755 6.306209 4.908623 7.905462 5.733290 5.800419 6.890048 5.570763 3.450535 5.180988 6.805175 3.923831 2.172372 3.437539 1.094897 2.172953 4.647748 7.780749 7.276186 6.712300 6.606416 5.367992 4.981592 5.016994 2.510191 5.618866 4.411998 0.000000 5.379280 7.542910 7.513721 5.962457 9.274804 3.542167 6.355702 7.017810 5.947641 3.946429 6.226163 7.990944 3.454646 3.446365 2.183032 2.185516 1.094029 2.701383 7.885407 7.512249 6.455399 6.940781 5.289204 5.709210 4.352275 4.355325 6.820342 5.186997 2.516660 0.000000 4.710177 2.557525 3.272240 5.558141 1.015705 10.504697 4.011599 4.654269 4.862503 6.039868 4.367009 2.077588 7.093532 6.557168 8.390852 7.938870 8.768216 9.513110 4.558884 4.533052 5.741443 4.724460 5.913271 4.908709 7.064301 6.040790 5.660985 6.447995 8.492729 9.834186 0.000000 4.605508 3.253544 2.462795 4.638075 1.015309 10.592044 4.458388 5.068073 5.622533 5.925752 3.760853 2.073943 7.082209 6.328965 8.362973 7.727970 8.650180 9.555031 5.294939 4.633185 6.092910 5.792056 6.578697 5.631533 7.133829 5.715078 4.455985 5.628909 8.223076 9.717181 1.774359 0.000000 0.8588024 0.2556982 0.2294545 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8503 LenP2D= 28272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -792.771052755283 -792.884258542888 -0.113205787605 -792.955693867378 -0.071435324490 -791.925488711322 1.030205156056 -793.009536062526 -1.084047351204 -793.082590123217 -0.073054060691 -793.121244450214 -0.038654326997 -793.124329928123 -0.003085477909 -793.124520144645 -0.000190216522 -793.124579049389 -0.000058904744 -793.124583574986 -0.000004525597 -793.124764249757 -0.000180674770 -793.124763973138 0.000000276619 -793.124764609041 -0.000000635903 -793.124764678060 -0.000000069019 -793.124764726372 -0.000000048312 -793.124764728988 -0.000000002616 -793.124764729143 -0.000000000155 -793.124764729222 -0.000000000079 -793.124764729203 0.000000000019 -793.124764729 20 7.896119174315e+02 -4.397351035632e+03 1.538822318588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.00069283e-01 -1.51655910e+00 6.78090843e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 7 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 1 1 1 -0.002750468 -0.016126010 0.010065961 -0.007703456 0.001711373 -0.001074493 -0.005163488 0.001488418 -0.001616155 -0.005011273 0.013938659 -0.007336954 0.011845954 -0.007894308 -0.002474843 0.065412690 0.059491802 -0.013230206 -0.004368412 -0.003115050 0.010340474 -0.005495042 0.010229008 -0.004507422 -0.001181408 0.000120318 -0.009565808 -0.015367616 0.008807956 0.006310032 -0.003670395 -0.000110247 -0.004236236 0.011701710 0.001051217 0.004071829 -0.003487268 0.005112281 0.000699969 -0.007829116 -0.005418614 0.000573669 0.010299862 0.009723276 -0.002924953 0.004617748 -0.010840044 0.000394772 0.008912544 -0.007606841 -0.001038824 -0.060602945 -0.055597889 0.012214566 -0.001255293 0.000522921 -0.003549013 -0.002204293 -0.001783895 0.005307875 0.002199917 0.001402672 -0.002912285 -0.001797774 0.003055049 0.002219233 0.006351232 0.001484371 -0.000077280 -0.001203305 -0.004597227 0.002823496 0.003652424 -0.004094291 0.002379122 -0.001424860 0.000656950 0.000352925 -0.007561434 -0.002080446 -0.002549100 0.011476873 -0.001010029 -0.002368157 0.000522306 -0.002214403 -0.000201750 0.002702965 0.000073580 -0.000395917 -0.001286321 0.006493135 -0.007726400 -0.000332056 -0.002873691 0.010031875 0.065412690 0.013699971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -793.139566327047 -793.139572902032 -0.000006574985 -793.139572894316 0.000000007716 -793.139572939440 -0.000000045125 -793.139572945940 -0.000000006500 -793.139572949237 -0.000000003297 -793.139572949378 -0.000000000141 -793.139572949375 0.000000000003 -793.139572949 8 7.892275842920e+02 -4.389613318778e+03 1.535239557705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15914 0.83104 0.80763 0.75943 0.96223 1.14243 0.98365 0.12995 0.36449 0.17762 1.15969 0.83043 0.87084 0.74848 0.91425 0.98740 1.04208 0.03081 0.29474 0.20682 1.15963 0.83048 0.87169 0.72855 0.93813 0.98725 1.04251 0.03825 0.34512 0.22219 1.15905 0.83134 0.81979 0.73374 0.98980 1.18951 0.97876 0.18048 0.50791 0.23481 1.15906 0.83136 0.82054 0.72590 0.95460 1.18765 1.01244 0.19690 0.51586 0.20799 1.16046 0.82961 0.95413 0.76771 0.95941 0.90924 0.83053 0.18269 0.19370 0.22772 1.17459 0.81389 0.74909 0.48844 0.80197 0.84926 0.82158 0.00888 0.03930 0.06556 1.17427 0.81423 0.72824 0.68238 0.91784 0.85717 0.92980 0.20973 0.12480 0.23467 1.17423 0.81420 0.72670 0.70120 0.92161 0.92991 0.86724 0.19547 0.23625 0.15606 1.17437 0.81402 0.75932 0.36104 0.83642 0.92392 0.81207 -0.12468 -0.15630 0.22563 1.17443 0.81434 0.78271 0.17394 0.89879 0.79959 0.83088 0.03742 0.16167 0.11648 1.17443 0.81437 0.78152 0.24185 0.85517 0.80497 0.87165 0.01990 0.18338 0.26975 1.17438 0.81386 0.75193 0.58326 0.89730 0.94991 0.76561 0.08818 0.24156 0.23485 1.17441 0.81401 0.75636 0.54500 0.93891 0.91381 0.75250 0.12280 0.10235 0.22578 1.17431 0.81404 0.75551 0.39297 0.89369 0.91131 0.82121 -0.17275 -0.22562 0.21136 1.17441 0.81414 0.75629 0.52673 0.90822 0.94612 0.75433 -0.05142 0.13209 0.23352 1.17440 0.81403 0.75350 0.58668 0.94723 0.90001 0.75750 0.17602 0.05683 0.22969 1.17459 0.81363 0.78656 0.34328 0.88461 0.85201 0.79354 0.18739 0.22057 0.20980 0.50743 0.25463 0.51000 0.25311 0.51316 0.28828 0.50797 0.24487 0.51345 0.26596 0.50949 0.25568 0.51219 0.21343 0.51185 0.21999 0.48646 0.17500 0.48975 0.17241 0.51399 0.24596 0.51264 0.22448 0.49078 0.18974 0.49017 0.18672 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N 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 H H H -0.317608 -0.085546 -0.163815 -0.625211 -0.612311 -0.015216 0.187455 -0.673118 -0.722885 0.374194 0.209736 -0.016985 -0.500839 -0.345928 0.423972 -0.194422 -0.395892 -0.265981 0.237933 0.236888 0.198564 0.247160 0.220590 0.234830 0.274375 0.268159 0.338535 0.337847 0.240047 0.262882 0.319479 0.323107 0.00000 -6.33860408e-01 -1.38283202e+00 9.54798798e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6111 -3.5148 2.4269 4.5650 -120.2223 -101.3675 -102.8284 -11.5908 2.7275 -1.7375 -12.0829 6.7719 5.3110 -11.5908 2.7275 -1.7375 -201.1207 8.7058 88.4490 5.2033 -74.0302 47.1826 -0.2536 4.8901 20.1981 16.7701 -4732.5848 -942.9032 -791.5861 -179.8745 309.5425 40.7597 137.3679 184.1795 86.8443 -1011.5702 -974.2597 -324.5675 87.5837 76.1472 50.6578 0 -793.1395729 7.189E-9 6.915E-6 -8.9833605,5.0347502,3.9486103,-8.6174829,2.0278514,-1.2917516 C01 [X(C12H14N6)] -0.6338604 -1.382832 0.9547988 @ 0.000007559 -0.000008872 0.000009454 0.000011303 -0.000005295 -0.000005862 -0.000005392 0.000009859 -0.000004151 0.000003240 -0.000001329 -0.000002614 0.000006372 0.000009464 0.000002757 0.000014882 0.000011173 -0.000009050 -0.000025092 0.000024657 -0.000019561 0.000000189 -0.000009341 0.000003918 -0.000007046 -0.000002950 0.000013936 0.000008611 -0.000001115 0.000003376 0.000009682 -0.000000557 -0.000000812 -0.000001333 -0.000014184 0.000018597 -0.000004685 0.000002482 -0.000002537 -0.000003845 0.000000116 -0.000001204 -0.000000413 -0.000003964 -0.000002922 -0.000000204 -0.000003135 0.000001664 0.000002805 0.000003211 -0.000004668 -0.000015639 -0.000011602 -0.000002042 -0.000001048 0.000001022 -0.000001447 0.000000336 0.000001130 -0.000000289 -0.000001723 0.000000517 -0.000003774 -0.000000487 -0.000002819 -0.000002740 0.000002416 0.000000054 -0.000000240 -0.000001531 -0.000001924 -0.000000893 0.000001352 -0.000001920 -0.000004660 0.000000351 0.000000420 0.000001286 0.000003484 0.000003802 0.000002804 0.000003118 0.000001944 0.000004300 -0.000000613 0.000000048 -0.000000811 -0.000000599 -0.000000717 -0.000001637 -0.000004418 0.000001006 0.000006534 -0.000001628 -0.000001180 0.000003288 228.1685999999999 AuxInfo=1/0/N:8,9,16,17,14,13,18,15,10,12,11,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1,16.2,17.2/rA:32NN2N2NNN1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s2s3s5;s10;s10;s13;s14;s15s16;s6s15;s8;s8;s8;s9;s9;s9;s13;s14;s4;s4;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000271921 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1685999999999 0 1 AuxInfo=1/0/N:8,9,16,17,14,13,18,15,10,12,11,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1,16.2,17.2/rA:32NN2N2NNN1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s2s3s5;s10;s10;s13;s14;s15s16;s6s15;s8;s8;s8;s9;s9;s9;s13;s14;s4;s4;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12012.inp" -scrdir="/scratch/" chk=000271921-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271921 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 14 14 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 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000042 0.071352 0.019959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.279105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.0065944729 208 488 208 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:8,9,16,17,14,13,18,15,10,12,11,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1,16.2,17.2/rA:32NN2N2NNN1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s2s3s5;s10;s10;s13;s14;s15s16;s6s15;s8;s8;s8;s9;s9;s9;s13;s14;s4;s4;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.480647 0.000000 2.411169 2.453377 0.000000 2.384341 4.175595 2.329718 0.000000 4.084205 2.347025 2.333425 4.631400 0.000000 6.023368 7.977837 8.277314 6.994366 10.017852 0.000000 1.553983 1.472930 2.852748 3.758807 3.671795 6.517254 0.000000 2.524517 2.469242 3.483439 4.301103 4.334466 6.398776 1.553565 0.000000 2.529672 2.430595 4.239311 4.907202 4.747407 6.155045 1.539911 2.558169 0.000000 1.433114 3.751220 3.694202 2.817091 5.437253 4.918761 2.626362 3.478541 2.920109 0.000000 1.398413 2.795222 1.335097 1.381310 3.521085 7.046964 2.500810 3.217465 3.765380 2.467721 0.000000 2.719616 1.326277 1.415661 3.590761 1.382634 8.637646 2.385611 3.168765 3.612569 4.101381 2.320117 0.000000 2.482603 4.646264 4.792931 3.778236 6.540707 3.562356 3.268072 3.616289 3.314047 1.416616 3.567199 5.163778 0.000000 2.471142 4.534531 4.275094 3.159322 5.942002 5.460100 3.703537 4.801675 3.777377 1.423744 3.115977 4.743331 2.447914 0.000000 3.778698 5.951178 6.068868 4.763072 7.843840 2.637023 4.600067 4.988767 4.364371 2.459970 4.789532 6.482514 1.420756 2.823080 0.000000 3.765833 5.862198 5.659255 4.274739 7.346372 4.909780 4.917094 5.899994 4.730799 2.461597 4.453621 6.147143 2.828959 1.410602 2.443901 0.000000 4.285309 6.474002 6.437748 4.974082 8.199391 3.565597 5.292355 5.989236 4.984376 2.852456 5.154373 6.905483 2.466230 2.450715 1.421931 1.411119 0.000000 4.957333 7.007887 7.240024 5.941498 9.000793 1.195979 5.574678 5.650717 5.254392 3.773680 5.984650 7.622318 2.474909 4.264123 1.441046 3.763000 2.478463 0.000000 3.481116 2.666349 4.171014 5.318344 4.467692 7.091381 2.176932 1.103664 2.819144 4.446691 4.148778 3.532003 4.549358 5.719965 5.864177 6.809271 6.881660 6.429817 0.000000 2.737910 2.757116 3.022531 3.901126 4.064288 6.927094 2.197568 1.104533 3.515492 3.847901 2.938688 2.986376 4.089823 5.141616 5.492247 6.306412 6.465649 6.178399 1.788369 0.000000 2.830091 3.441539 4.276607 4.571286 5.392123 5.420067 2.217793 1.105429 2.807228 3.354992 3.715580 4.160708 3.053455 4.760738 4.326180 5.657483 5.492747 4.776105 1.792023 1.799011 0.000000 3.466753 2.582419 4.798952 5.810424 4.829285 6.901369 2.142178 2.810637 1.101909 4.009550 4.570761 3.899667 4.320050 4.860122 5.348454 5.798755 6.016743 6.104566 2.622526 3.811997 3.181108 0.000000 2.866201 3.415460 4.942250 5.189695 5.740582 5.144466 2.216435 2.800699 1.102692 2.804307 4.235619 4.523473 2.720304 3.750857 3.611776 4.446322 4.395837 4.318189 3.149878 3.816801 2.597302 1.792565 0.000000 2.742300 2.711652 4.373727 4.968784 4.800854 6.521205 2.184629 3.516729 1.103161 2.941092 3.892577 3.759252 3.611605 3.375511 4.478148 4.298475 4.780670 5.531902 3.832603 4.356505 3.812577 1.782810 1.800447 0.000000 2.721539 4.592575 4.880957 4.121755 6.550392 3.534561 3.140657 3.008932 3.319071 2.180603 3.781006 5.175048 1.093330 3.442773 2.180082 3.922104 3.453238 2.693725 3.897703 3.488106 2.214381 4.166705 2.651703 3.923874 0.000000 2.678611 4.353371 3.914947 3.063046 5.413548 6.554769 3.873283 5.149015 4.068706 2.174845 2.974535 4.371979 3.434668 1.094848 3.917778 2.181739 3.444616 5.358796 6.015940 5.402120 5.326864 5.077497 4.314601 3.490299 4.341756 0.000000 3.289048 4.712464 2.479911 1.017218 4.671005 7.920479 4.537779 5.019350 5.774735 3.822656 2.049248 3.872794 4.785261 4.032542 5.732734 5.106163 5.874044 6.889605 5.980017 4.460139 5.384403 6.617120 6.139313 5.810380 5.090770 3.764714 0.000000 2.617918 4.803742 3.258353 1.016449 5.557707 6.197891 4.103198 4.553458 5.077965 2.543640 2.106133 4.422029 3.246447 2.856933 4.046266 3.725856 4.253297 5.166909 5.634631 4.255542 4.579766 6.063779 5.148212 5.161085 3.671002 3.053952 1.766153 0.000000 4.641631 6.597755 6.306210 4.908623 7.905462 5.733291 5.800420 6.890048 5.570763 3.450535 5.180988 6.805175 3.923832 2.172373 3.437540 1.094897 2.172953 4.647748 7.780750 7.276186 6.712300 6.606417 5.367992 4.981593 5.016994 2.510192 5.618866 4.411998 0.000000 5.379280 7.542909 7.513721 5.962457 9.274804 3.542167 6.355701 7.017810 5.947640 3.946429 6.226163 7.990944 3.454646 3.446365 2.183032 2.185516 1.094028 2.701383 7.885407 7.512249 6.455399 6.940781 5.289204 5.709210 4.352275 4.355324 6.820341 5.186997 2.516660 0.000000 4.710176 2.557525 3.272240 5.558140 1.015704 10.504697 4.011599 4.654268 4.862503 6.039867 4.367009 2.077588 7.093532 6.557167 8.390852 7.938869 8.768216 9.513109 4.558884 4.533052 5.741442 4.724459 5.913271 4.908708 7.064301 6.040789 5.660984 6.447994 8.492729 9.834186 0.000000 4.605508 3.253545 2.462795 4.638076 1.015310 10.592044 4.458389 5.068073 5.622533 5.925752 3.760853 2.073944 7.082209 6.328966 8.362973 7.727970 8.650181 9.555031 5.294940 4.633186 6.092910 5.792056 6.578697 5.631534 7.133829 5.715078 4.455985 5.628909 8.223077 9.717181 1.774359 0.000000 C12H14N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:8,9,16,17,14,13,18,15,10,12,11,7,6,5,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,13.1,16.2,17.2/rA:32NN2N2NNN1CCCC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s1s3s4;s2s3s5;s10;s10;s13;s14;s15s16;s6s15;s8;s8;s8;s9;s9;s9;s13;s14;s4;s4;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8588024 0.2556982 0.2294545 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= 9316 NPrTT= 48006 LenC2= 8503 LenP2D= 28272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.58D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -792.799370156845 -792.894593046557 -0.095222889712 -792.907681156090 -0.013088109533 -792.476017714404 0.431663441686 -793.113375943123 -0.637358228719 -793.129775090635 -0.016399147511 -793.138581778133 -0.008806687498 -793.139502775897 -0.000920997764 -793.139551908583 -0.000049132685 -793.139564217566 -0.000012308984 -793.139550448480 0.000013769086 -793.139547677097 0.000002771383 -793.139551067485 -0.000003390388 -793.139551016706 0.000000050780 -793.139551105490 -0.000000088784 -793.139551111684 -0.000000006195 -793.139551112113 -0.000000000428 -793.139551112151 -0.000000000038 -793.139551112208 -0.000000000058 -793.139551112 19 7.892277232825e+02 -4.389613759990e+03 1.535239891122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811796. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 6.43D+02 1.25D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.53D+02 2.92D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 8.31D-01 1.10D-01. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 6.43D-04 2.83D-03. 71 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 1.09D-07 6.33D-05. 9 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 9.14D-12 2.93D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 2.27D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 467 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.312 -10.442 157.769 6.023 -9.601 117.634 499.457 -38.542 311.466 19.880 -31.514 214.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2237S 2018-03-15T08:16:55.000+01:00 -14.04029 -14.02724 -14.02628 -13.99742 -13.97566 -13.95478 -10.01856 -9.98308 -9.97909 -9.97721 -9.96928 -9.95859 -9.94276 -9.94224 -9.93908 -9.93786 -9.88369 -9.88149 -0.93515 -0.86957 -0.85000 -0.84543 -0.81032 -0.78845 -0.77991 -0.72425 -0.70549 -0.68619 -0.62327 -0.61069 -0.60021 -0.57550 -0.56077 -0.53895 -0.50857 -0.49677 -0.47138 -0.46805 -0.45624 -0.44984 -0.43573 -0.41411 -0.41180 -0.40129 -0.39284 -0.37602 -0.36224 -0.35534 -0.35160 -0.34322 -0.33148 -0.32515 -0.31941 -0.31573 -0.31078 -0.30817 -0.30554 -0.26780 -0.25528 -0.24989 -0.22202 -0.20346 -0.18329 -0.17359 -0.09544 -0.07483 -0.02781 -0.02333 0.01353 0.04875 0.05229 0.05991 0.07833 0.08226 0.08654 0.09565 0.10256 0.11000 0.11496 0.11831 0.12067 0.12714 0.13189 0.14258 0.15277 0.16925 0.17000 0.17608 0.18371 0.19122 0.19487 0.20114 0.20475 0.21156 0.22750 0.23566 0.24292 0.24815 0.25202 0.25850 0.26931 0.27757 0.28110 0.29458 0.30118 0.30615 0.31727 0.32162 0.32458 0.33843 0.35097 0.35181 0.35890 0.36457 0.36599 0.37639 0.37723 0.38819 0.39223 0.39830 0.40565 0.41184 0.42192 0.42551 0.43196 0.44212 0.44243 0.45236 0.46630 0.48207 0.49098 0.49701 0.50959 0.51095 0.53805 0.55868 0.56615 0.57269 0.58074 0.58975 0.59894 0.61119 0.62853 0.63977 0.64685 0.67076 0.68296 0.68704 0.71781 0.72351 0.73598 0.74662 0.77795 0.81741 0.83219 0.84452 0.86163 0.86992 0.89247 0.91585 0.92042 0.93003 0.93594 0.94904 0.95218 0.95881 1.00529 1.00918 1.03272 1.05683 1.07408 1.08302 1.10236 1.11688 1.12743 1.15458 1.17340 1.18739 1.20310 1.23302 1.25438 1.29042 1.33729 1.34178 1.36354 1.40303 1.46134 1.49516 1.52166 1.55317 22.27351 22.41493 22.46729 22.51040 22.52382 22.55983 22.59819 22.63610 22.64085 22.65688 22.68352 22.75108 31.45483 31.47242 31.47773 31.56214 31.56838 31.58940 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N 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 H H H -0.317757 -0.085598 -0.163936 -0.625284 -0.612362 -0.015206 0.187362 -0.673148 -0.722799 0.374305 0.210039 -0.016829 -0.500898 -0.345889 0.424022 -0.194365 -0.395899 -0.266016 0.237935 0.236901 0.198545 0.247137 0.220597 0.234821 0.274343 0.268104 0.338539 0.337828 0.240046 0.262875 0.319480 0.323108 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N C C C C C C C C C C C C -0.317757 -0.085598 -0.163936 0.051083 0.030226 -0.015206 0.187362 0.000233 -0.020243 0.374305 0.210039 -0.016829 -0.226555 -0.077785 0.424022 0.045681 -0.133024 -0.266016 0.00000 6.40560303e-01 -1.66569283e+00 2.02528743e-01 2.70312229e+02 -1.04415426e+01 1.57768602e+02 6.02347907e+00 -9.60078772e+00 1.17633554e+02 -8.5145 -4.1699 0.0002 0.0003 0.0006 7.8128 22.0860 44.2805 76.8516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0469 44.2652 76.8502 94.6430 120.2963 147.1791 151.2172 191.1515 210.0315 238.3924 255.7711 264.2788 284.9923 309.4020 318.0791 361.2723 384.1530 386.8412 391.2148 423.7340 450.8630 469.2612 487.6719 511.2465 518.8943 524.3190 539.3241 547.5479 563.3039 615.1757 634.1802 666.3341 682.9483 698.3350 724.8748 802.1261 812.6747 816.2431 863.0553 909.8692 915.9334 927.6363 944.7846 969.3820 985.9053 992.5928 994.0318 1047.6414 1092.8844 1104.7311 1120.3733 1130.7846 1168.4504 1182.1164 1193.7899 1244.1127 1284.5906 1297.8537 1369.8883 1370.2466 1390.1298 1397.7871 1413.0666 1433.8892 1448.4005 1461.1290 1468.5925 1469.9685 1477.0243 1539.5150 1570.3400 1573.7429 1598.3634 1613.4384 1620.5738 2180.2526 2983.6390 3002.7907 3081.6597 3095.7361 3104.4142 3113.3830 3143.5565 3160.8270 3170.2823 3175.8510 3549.4027 3567.1311 3703.3428 3728.6613 5.0469 5.0385 4.3979 6.1809 4.4134 5.3186 4.5350 5.0961 1.2764 2.4061 1.4540 2.5324 3.0175 2.6595 2.9071 3.1916 1.6474 1.3027 2.1053 2.8309 7.2088 3.3844 3.0292 1.7014 4.0370 1.2687 1.8442 4.3854 5.9476 5.5425 5.4504 7.6194 5.7751 2.1532 10.1471 3.1676 1.7013 6.4619 3.0010 1.5394 1.5843 1.4067 1.8264 3.3145 3.9400 1.3532 1.5847 2.9344 1.6957 1.9091 2.1214 2.0263 2.2043 1.1196 3.2854 4.0816 3.7356 1.4492 4.1068 1.4027 1.4977 2.5436 3.7155 4.5902 1.0555 1.0842 1.1125 2.0542 1.1173 2.4372 1.7468 5.6199 4.5656 2.6428 2.1427 12.6328 1.0351 1.0356 1.0998 1.0998 1.1006 1.0992 1.0871 1.0932 1.0931 1.0991 1.0445 1.0438 1.1051 1.1058 0.0014 0.0058 0.0153 0.0326 0.0376 0.0679 0.0611 0.1097 0.0332 0.0806 0.0560 0.1042 0.1444 0.1500 0.1733 0.2454 0.1432 0.1149 0.1898 0.2995 0.8634 0.4391 0.4245 0.2620 0.6404 0.2055 0.3161 0.7746 1.1119 1.2358 1.2915 1.9932 1.5870 0.6187 3.1414 1.2008 0.6620 2.5366 1.3170 0.7509 0.7831 0.7132 0.9605 1.8351 2.2564 0.7855 0.9226 1.8976 1.1933 1.3727 1.5689 1.5265 1.7732 0.9218 2.7586 3.7222 3.6320 1.4382 4.5407 1.5518 1.7053 2.9280 4.3711 5.5605 1.3047 1.3637 1.4137 2.6152 1.4362 3.4034 2.5379 8.2007 6.8723 4.0534 3.3155 35.3805 5.4290 5.5016 6.1536 6.2102 6.2496 6.2775 6.3297 6.4352 6.4729 6.5314 7.7532 7.8253 8.9298 9.0583 2.8350 0.4335 0.3107 1.6327 1.0038 2.8149 2.0037 3.8560 0.2021 1.4484 0.7224 0.6032 0.7123 8.7771 0.8350 13.8551 2.0306 285.3157 54.1923 47.1615 2.0803 24.8145 26.3752 35.5645 2.1529 33.3686 40.9032 9.4115 3.0008 6.8726 0.9827 10.8021 3.2005 26.6981 21.4471 6.2750 50.0758 45.5096 4.0298 4.2539 1.1308 8.4357 10.0035 10.3362 4.6439 0.2364 1.3609 10.9098 9.5592 2.8342 2.5411 40.6593 8.3094 0.6599 40.9484 19.5937 149.9796 18.1686 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