Gaussian 09 GINC-KIMIK2027 CBGUSER 000252069 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.12189999999993 0 1 AuxInfo=1/0/N:9,10,11,12,15,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31O1O1NNNNCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s7s9;s8;s8s11;s1s3s7;s2s4s8;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9069.inp" -scrdir="/scratch/" chk=000252069.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 13 14 5 13 26 6 14 27 15 30 15 31 9 10 13 16 11 12 14 17 10 18 19 20 21 12 22 23 24 25 28 29 1.2233 1.2221 1.4118 1.4168 1.0247 1.4129 1.3976 1.0236 1.4967 1.0416 1.5076 1.0503 1.5197 1.5202 1.4957 1.1062 1.5214 1.5213 1.5033 1.0992 1.5117 1.088 1.091 1.0896 1.0883 1.5105 1.0888 1.0901 1.0914 1.0886 1.1151 1.1218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 5 5 13 6 6 14 3 3 15 4 4 15 9 9 10 10 13 11 11 12 12 14 7 7 10 10 18 7 7 9 9 20 8 8 12 12 22 8 8 11 11 24 1 1 3 2 2 4 5 5 5 6 6 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 26 26 14 27 27 15 30 30 15 31 31 13 16 13 16 16 14 17 14 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 3 7 7 4 8 8 6 28 29 28 29 29 121.4402 112.9988 120.2632 126.427 111.4889 122.0499 115.3091 108.3127 109.9142 113.2376 109.7325 110.2028 119.3997 119.1562 120.6631 119.5044 110.3802 120.2877 119.0547 118.6557 118.4806 111.7747 119.0289 118.8776 120.1717 119.7895 110.6698 119.4066 118.9833 119.5565 119.9959 110.6565 119.0787 119.5785 119.9792 119.4236 110.563 118.9167 119.0426 119.7684 120.2164 110.6065 119.4979 125.8096 114.6096 121.9837 124.2764 113.7011 116.9277 109.0419 105.7006 111.9542 105.4472 107.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 26 26 5 5 26 26 14 14 27 27 6 6 27 27 3 3 3 30 30 30 4 4 4 31 31 31 13 13 16 16 13 13 16 16 9 9 10 10 16 16 14 14 17 17 14 14 17 17 11 11 12 12 17 17 18 18 19 19 22 22 23 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 5 5 5 5 13 13 13 13 6 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 30 15 30 1 7 1 7 15 31 15 31 2 8 2 8 6 28 29 6 28 29 5 28 29 5 28 29 18 19 18 19 20 21 20 21 1 3 1 3 1 3 22 23 22 23 24 25 24 25 2 4 2 4 2 4 20 21 20 21 24 25 24 25 -79.8825 43.7172 74.4335 -161.9668 -8.9233 174.1971 -161.4132 21.7073 65.2493 -58.344 -116.8568 119.55 -3.7163 178.457 178.5959 0.7691 69.0901 -59.1468 -173.9673 -53.6606 178.1025 63.282 -123.643 3.1762 119.2758 -0.3083 126.5109 -117.3895 139.4596 -0.6344 -1.0802 -141.1742 -0.9315 -141.7475 142.2634 1.4474 -41.3837 135.267 -111.4832 65.1675 102.3117 -81.0376 142.588 1.5325 -2.0907 -143.1462 0.474 -139.58 141.4982 1.4443 116.6187 -65.6121 47.1089 -135.1219 -96.3537 81.4156 -142.7143 -0.0021 0.729 143.4412 -143.2149 0.1371 -0.9455 142.4065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6925 LenP2D= 22867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.14D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00302 0.00321 0.00650 0.00860 0.01134 0.01345 0.01475 0.01792 0.01838 0.01904 0.02031 0.02301 0.02460 0.02976 0.03007 0.03037 0.03148 0.03217 0.03348 0.03474 0.03519 0.03551 0.03762 0.03785 0.04513 0.06580 0.06640 0.08222 0.09568 0.10301 0.10498 0.10592 0.10797 0.11292 0.12687 0.13767 0.14340 0.15372 0.15639 0.15873 0.15990 0.16243 0.17008 0.17204 0.17504 0.21459 0.22707 0.23516 0.24659 0.24735 0.25021 0.25526 0.26050 0.26281 0.26405 0.26992 0.28041 0.29927 0.30488 0.31083 0.31710 0.32392 0.32551 0.33074 0.33287 0.33772 0.34640 0.34711 0.34806 0.34828 0.34884 0.34972 0.34985 0.35014 0.35481 0.39862 0.41121 0.42648 0.43674 0.43759 0.43931 0.46032 0.47313 0.74357 0.78662 0.92280 RFO step: Lambda=-7.78349300D-08. 1 2 3 0.00176819 0.00000104 0.00000000 0.00000077 0.00000051 0.00000051 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.40563 2.40257 2.67997 2.63153 1.93044 2.68457 2.63215 1.93099 2.78914 1.94755 2.82734 1.96106 2.92464 2.92295 2.83040 2.07001 2.92244 2.92123 2.83905 2.07059 2.87495 2.06608 2.06557 2.06600 2.06617 2.87727 2.06623 2.06601 2.06609 2.06642 2.09286 2.08883 2.18068 2.00921 2.09305 2.16087 2.02075 2.10060 2.03445 1.94125 1.94710 1.98192 1.96232 1.92284 2.04216 2.04564 2.04655 2.04593 2.03744 2.04250 2.04399 2.04437 2.04612 2.03883 2.04411 2.01741 2.07894 2.04771 2.02085 2.01830 2.04541 2.04456 2.07846 2.02163 2.04836 2.01720 2.07811 2.04364 2.02202 2.01610 2.04921 2.04223 2.07834 2.02266 2.13455 2.14406 2.00457 2.13218 2.14766 2.00334 1.92306 1.88494 1.90878 1.97817 1.86819 1.89993 -1.14159 1.11715 1.97589 -2.04856 0.00547 -3.13719 -3.11093 0.02960 1.15925 -1.03882 -2.02967 2.05543 -0.01841 3.12372 -3.11060 0.03153 1.64620 -0.52294 -2.58805 -0.60975 -2.77889 1.43919 2.98374 -1.18508 0.90983 -1.08059 1.03377 3.12868 2.49909 0.02211 -0.05043 -2.52741 -0.02573 -2.50729 2.53171 0.05015 0.61056 -2.52996 -0.56001 2.58265 -3.12030 0.02236 2.50432 0.01936 -0.04583 -2.53079 -0.02155 -2.50730 2.53535 0.04960 0.60856 -2.53358 -0.56336 2.57769 -3.12271 0.01833 -2.58056 -0.00221 0.00286 2.58121 -2.57730 -0.00124 -0.00043 2.57563 0.00004 -0.00010 0.00005 -0.00006 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00003 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0.00000 0.00013 -0.00020 0.00008 -0.00003 0.00007 -0.00005 -0.00011 -0.00003 -0.00027 0.00011 0.00038 0.00019 -0.00005 0.00011 0.00001 0.00007 -0.00006 -0.00007 0.00003 -0.00010 -0.00001 0.00010 -0.00003 -0.00001 0.00002 -0.00011 0.00006 -0.00001 0.00004 0.00003 -0.00013 0.00004 -0.00005 -0.00002 -0.00003 -0.00003 0.00008 -0.00011 0.00003 0.00004 -0.00001 0.00002 0.00006 -0.00011 0.00005 0.00001 0.00001 -0.00002 -0.00019 -0.00006 -0.00009 0.00023 0.00016 -0.00006 0.00037 -0.00016 0.00084 0.00031 0.00078 0.00033 0.00030 -0.00015 -0.00045 -0.00112 -0.00057 -0.00125 -0.00016 -0.00021 -0.00003 -0.00008 -0.00006 -0.00018 -0.00003 0.00035 0.00024 0.00039 -0.00139 -0.00145 -0.00128 -0.00063 -0.00069 -0.00052 -0.00007 -0.00012 -0.00004 -0.00009 -0.00013 -0.00026 -0.00012 -0.00025 -0.00032 0.00014 -0.00023 0.00022 -0.00029 0.00017 0.00013 0.00008 -0.00002 -0.00006 -0.00014 -0.00006 -0.00014 -0.00005 -0.00071 -0.00066 -0.00063 -0.00057 -0.00059 -0.00054 -0.00004 -0.00013 -0.00008 -0.00017 -0.00019 -0.00011 -0.00012 -0.00004 2.40565 2.40246 2.68012 2.63136 1.93041 2.68438 2.63216 1.93099 2.78934 1.94759 2.82705 1.96115 2.92463 2.92304 2.83039 2.07000 2.92249 2.92122 2.83911 2.07059 2.87483 2.06607 2.06557 2.06600 2.06616 2.87723 2.06623 2.06600 2.06608 2.06643 2.09291 2.08883 2.18081 2.00902 2.09312 2.16084 2.02082 2.10055 2.03433 1.94121 1.94683 1.98204 1.96270 1.92303 2.04211 2.04575 2.04656 2.04600 2.03738 2.04244 2.04403 2.04426 2.04610 2.03893 2.04408 2.01740 2.07896 2.04760 2.02091 2.01830 2.04545 2.04460 2.07833 2.02167 2.04831 2.01718 2.07808 2.04361 2.02211 2.01599 2.04924 2.04227 2.07833 2.02268 2.13462 2.14395 2.00462 2.13219 2.14767 2.00333 1.92287 1.88488 1.90869 1.97840 1.86836 1.89987 -1.14122 1.11700 1.97673 -2.04825 0.00625 -3.13686 -3.11063 0.02945 1.15881 -1.03994 -2.03025 2.05419 -0.01857 3.12351 -3.11064 0.03144 1.64614 -0.52313 -2.58808 -0.60939 -2.77865 1.43957 2.98235 -1.18654 0.90855 -1.08122 1.03308 3.12816 2.49902 0.02199 -0.05047 -2.52750 -0.02586 -2.50755 2.53160 0.04990 0.61025 -2.52982 -0.56024 2.58288 -3.12059 0.02253 2.50445 0.01944 -0.04585 -2.53086 -0.02169 -2.50736 2.53521 0.04955 0.60785 -2.53424 -0.56399 2.57711 -3.12331 0.01779 -2.58060 -0.00234 0.00278 2.58104 -2.57748 -0.00135 -0.00055 2.57559 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.006096 0.001768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.265577e-07 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 13 14 5 13 26 6 14 27 15 30 15 31 9 10 13 16 11 12 14 17 10 18 19 20 21 12 22 23 24 25 28 29 1.273 1.2714 1.4182 1.3925 1.0215 1.4206 1.3929 1.0218 1.4759 1.0306 1.4962 1.0377 1.5477 1.5468 1.4978 1.0954 1.5465 1.5458 1.5024 1.0957 1.5214 1.0933 1.0931 1.0933 1.0934 1.5226 1.0934 1.0933 1.0933 1.0935 1.1075 1.1054 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 5 5 13 6 6 14 3 3 15 4 4 15 9 9 10 10 13 11 11 12 12 14 7 7 10 10 18 7 7 9 9 20 8 8 12 12 22 8 8 11 11 24 1 1 3 2 2 4 5 5 5 6 6 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 26 26 14 27 27 15 30 30 15 31 31 13 16 13 16 16 14 17 14 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 3 7 7 4 8 8 6 28 29 28 29 29 124.9436 115.1195 119.9227 123.8088 115.7802 120.3553 116.5651 111.2254 111.5604 113.5559 112.4326 110.1708 117.0071 117.2065 117.2584 117.223 116.7367 117.0268 117.1123 117.1336 117.2339 116.8166 117.1191 115.589 119.1144 117.325 115.7863 115.6403 117.1934 117.1449 119.0869 115.8307 117.3626 115.5773 119.0672 117.0919 115.8534 115.5141 117.4112 117.0111 119.0801 115.8899 122.301 122.8457 114.8533 122.1649 123.052 114.7831 110.1832 107.9991 109.3651 113.341 107.0396 108.8578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 26 26 5 5 26 26 14 14 27 27 6 6 27 27 3 3 3 30 30 30 4 4 4 31 31 31 13 13 16 16 13 13 16 16 9 9 10 10 16 16 14 14 17 17 14 14 17 17 11 11 12 12 17 17 18 18 19 19 22 22 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 5 5 5 5 13 13 13 13 6 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 15 30 15 30 1 7 1 7 15 31 15 31 2 8 2 8 6 28 29 6 28 29 5 28 29 5 28 29 18 19 18 19 20 21 20 21 1 3 1 3 1 3 22 23 22 23 24 25 24 25 2 4 2 4 2 4 20 21 20 21 24 25 24 -65.4081 64.0082 113.21 -117.3737 0.3132 -179.7477 -178.2431 1.696 66.4204 -59.5202 -116.2917 117.7676 -1.0548 178.9761 -178.2245 1.8065 94.3203 -29.9625 -148.2845 -34.9359 -159.2186 82.4593 170.956 -67.9004 52.1292 -61.913 59.2306 179.2602 143.1874 1.2667 -2.8893 -144.8101 -1.4743 -143.6572 145.0564 2.8736 34.9828 -144.956 -32.0862 147.975 -178.7801 1.2811 143.4871 1.1093 -2.626 -145.0039 -1.2348 -143.6578 145.2647 2.8418 34.8678 -145.1635 -32.2782 147.6905 -178.9182 1.0505 -147.8551 -0.1264 0.1639 147.8926 -147.6681 -0.071 -0.0246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.12189999999993 AuxInfo=1/0/N:9,10,11,12,15,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31O1O1NNNNCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s7s9;s8;s8s11;s1s3s7;s2s4s8;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267433 0.000000 2.282712 2.892890 0.000000 3.739611 2.292636 3.828033 0.000000 2.764733 3.531062 1.411773 3.592904 0.000000 3.007476 2.886506 3.155264 1.412941 2.560544 0.000000 2.423801 2.951370 2.451432 4.722953 3.777003 4.534462 0.000000 5.225170 2.413090 5.179206 2.429455 5.451283 3.792955 5.214534 0.000000 3.084292 4.328550 3.722105 5.983182 4.974036 5.730290 1.519695 6.417711 0.000000 3.544740 4.308697 3.184316 6.147073 4.545630 5.847123 1.520219 6.600055 1.511664 0.000000 5.810927 3.562311 6.273672 3.161940 6.510736 4.492831 6.039746 1.521443 7.023828 7.488932 0.000000 5.732169 3.082182 5.959528 3.694684 6.493956 4.967575 5.344990 1.521281 6.306087 6.670883 1.510521 0.000000 1.223324 2.716682 1.416824 3.834779 2.467220 3.297529 1.495711 5.001940 2.603513 2.620583 5.843527 5.497827 0.000000 3.835699 1.222125 3.733447 1.397570 3.985071 2.508931 4.062730 1.503325 5.361541 5.481058 2.623330 2.601480 3.604035 0.000000 3.354096 3.154332 2.457585 2.439256 1.496673 1.507559 4.504756 4.499325 5.828727 5.562599 5.533467 5.752513 3.241122 3.151375 0.000000 3.039944 2.293283 2.902439 4.373404 4.177503 4.520048 1.106248 4.390502 2.274061 2.278449 5.253123 4.393929 2.147877 3.438619 4.590496 0.000000 5.999501 3.007790 5.598498 2.899092 5.761714 4.240233 5.910845 1.099228 7.213645 7.210902 2.268808 2.262177 5.668993 2.166633 4.699159 5.070611 0.000000 3.907170 4.717688 4.654523 6.475749 5.926116 6.413132 2.257863 6.559914 1.088021 2.263221 7.027499 6.191729 3.496604 5.706448 6.647282 2.586718 7.400391 0.000000 2.898261 4.934868 3.991506 6.266361 5.059702 5.822650 2.258567 7.000786 1.090988 2.261435 7.501510 6.960798 2.802508 5.859239 5.993603 3.157365 7.846636 1.792216 0.000000 3.699951 4.913729 3.103016 6.542855 4.324464 6.029049 2.263851 7.294246 2.257749 1.089626 8.244814 7.528105 2.838204 6.055123 5.554198 3.167610 7.851347 3.152933 2.591205 0.000000 4.530737 4.686265 3.908417 6.735342 5.301714 6.593001 2.258065 6.864224 2.261528 1.088311 7.810559 6.817709 3.519016 5.898822 6.243263 2.592518 7.395682 2.602584 3.157047 1.791190 0.000000 6.835007 4.541905 7.240257 3.894086 7.377643 5.248671 7.114160 2.260658 8.110221 8.554843 1.088827 2.260726 6.888075 3.527381 6.278653 6.308679 2.584712 8.094303 8.587046 9.305581 8.847179 0.000000 5.365126 3.743925 6.204671 3.083699 6.392564 4.228589 5.916489 2.267218 6.769083 7.410375 1.090052 2.255584 5.613047 2.839527 5.474617 5.271391 3.163107 6.787186 7.104842 8.136087 7.856294 1.790952 0.000000 5.208115 2.911508 5.635975 3.960655 6.349719 5.046108 4.622037 2.260756 5.417964 5.912440 2.260478 1.091375 4.967540 2.793729 5.835488 3.676446 3.148347 5.205135 6.082839 6.832660 6.060653 3.155911 2.587933 0.000000 6.717473 3.888148 6.765139 4.630538 7.349592 5.938249 6.079549 2.259946 7.019229 7.293829 2.263168 1.088628 6.376777 3.497777 6.606763 5.049923 2.574099 6.816628 7.761380 8.190341 7.295425 2.602466 3.151205 1.792347 0.000000 3.183198 2.821165 1.024711 4.110161 2.042937 3.703447 2.632458 5.088828 4.014627 3.181131 6.341423 5.854460 2.126215 3.770981 2.836824 2.828632 5.364718 4.854851 4.505238 3.174504 3.639641 7.276166 6.444103 5.585476 6.532833 0.000000 4.609776 3.213053 4.807380 1.023619 4.420120 2.025791 5.718464 2.595473 6.935362 7.159394 3.000380 3.901703 4.822227 2.125863 3.113774 5.336864 2.921451 7.383270 7.180953 7.558790 7.743217 3.488409 2.902806 4.360440 4.782736 5.089182 0.000000 4.046336 2.876500 2.726099 2.496774 2.138376 2.184798 4.653076 4.066720 6.103290 5.674798 5.306426 5.380487 3.649699 2.878506 1.115150 4.527897 4.053775 6.850000 6.450562 5.751914 6.184035 5.995788 5.469234 5.578147 6.106052 2.691575 3.158187 0.000000 4.179628 4.238096 3.363721 3.132960 2.099325 2.105247 5.549186 5.313296 6.816502 6.531267 6.270511 6.657069 4.213689 4.082031 1.121802 5.698644 5.404287 7.677057 6.886277 6.405976 7.238630 6.905801 6.181723 6.826274 7.500934 3.753803 3.530961 1.799126 0.000000 2.506443 4.184937 2.000534 4.015099 1.041609 2.761838 4.054110 6.063552 5.015431 4.782328 6.955206 7.051171 2.617641 4.574922 2.094510 4.633239 6.483135 6.008692 4.873807 4.463981 5.673227 7.835461 6.679803 6.837272 7.979399 2.866800 4.772864 3.006875 2.412158 0.000000 2.086268 2.911408 2.904685 2.025228 2.571818 1.050275 3.933666 4.151383 4.957171 5.259406 4.702140 5.075235 2.654564 2.796706 2.114098 4.073204 4.800344 5.646167 4.933553 5.453475 6.099609 5.571276 4.268093 4.936025 6.107412 3.649626 2.720970 2.912997 2.797513 2.508703 0.000000 0.7945291 0.4122979 0.3067754 -14.01398 -10.00593 -9.99334 -9.95235 -9.92441 -9.91375 -9.90949 -9.90304 -9.89755 -9.89314 -0.98289 -0.97238 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85929 0.96412 0.84514 1.07270 1.23700 1.11492 0.39122 0.38197 0.26580 1.13239 0.85927 0.96548 0.84155 1.13027 1.25677 1.04129 0.25733 0.41282 0.33905 1.15925 0.83103 0.83099 0.73650 1.17147 0.88437 1.01300 0.44614 0.09690 0.18610 1.15922 0.83112 0.82901 0.71381 0.96588 0.95519 1.15903 0.19070 0.15314 0.42961 1.15949 0.83084 0.85254 0.74701 0.92285 0.86375 1.21005 0.10956 0.12599 0.43087 1.15950 0.83078 0.84923 0.77000 0.92377 1.09484 0.97494 0.13207 0.36278 0.18281 1.17415 0.81423 0.73212 0.53282 0.88990 0.87901 0.91831 0.08365 0.10939 0.11907 1.17416 0.81424 0.73208 0.52373 0.90908 0.89251 0.87982 0.15004 0.09826 0.09296 1.17420 0.81443 0.73354 0.58813 0.88627 0.94188 0.86488 0.16437 0.22235 0.10350 1.17420 0.81442 0.73399 0.58929 0.88431 0.94288 0.86485 0.15821 0.23965 0.10274 1.17421 0.81443 0.73493 0.58585 0.94663 0.89009 0.85493 0.23642 0.16018 0.09736 1.17420 0.81443 0.73554 0.58453 0.95330 0.84990 0.88744 0.22365 0.08834 0.16575 1.17457 0.81393 0.80021 0.24080 0.73907 0.91105 0.83013 0.14200 0.09272 0.03055 1.17451 0.81402 0.79612 0.24856 0.88703 0.85047 0.76800 0.07871 0.04459 0.12746 1.17448 0.81420 0.74452 0.63024 0.81357 0.95734 0.79890 0.11501 0.22901 0.12647 0.50272 0.19203 0.51090 0.22435 0.51619 0.24969 0.51212 0.24431 0.51403 0.24805 0.51613 0.24833 0.51535 0.24235 0.51322 0.24514 0.51147 0.24231 0.51533 0.24353 0.49296 0.19512 0.49338 0.18383 0.50980 0.25802 0.50978 0.25223 0.49430 0.20611 0.47764 0.18441 -3.4223 1.0033 0.5327 3.6059 -80.8139 -87.6645 -90.2194 2.0353 5.2038 0.1078 5.4187 -1.4319 -3.9868 2.0353 5.2038 0.1078 -65.4015 -32.9228 69.2741 -5.1172 -9.6465 16.6689 -19.6724 -4.9920 20.5067 3.0757 -2709.7117 -1413.9921 -711.0389 -69.5446 -346.2402 -40.9374 137.2765 -378.6353 171.8930 -695.6263 -583.8894 -396.8007 49.5219 -148.9808 27.7621 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 0 196.12189999999993 AuxInfo=1/0/N:9,10,11,12,15,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31O1O1NNNNCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s7s9;s8;s8s11;s1s3s7;s2s4s8;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.206589 0.000000 2.335439 4.708747 0.000000 4.065865 2.332808 4.573861 0.000000 2.886388 4.417123 1.418180 3.714719 0.000000 2.901426 2.862138 3.278311 1.420614 2.437363 0.000000 2.435606 5.612791 2.436345 6.085849 3.793655 4.910273 0.000000 6.005570 2.440700 6.615170 2.439579 5.910213 3.793007 7.826748 0.000000 2.997768 5.663597 3.756571 6.538087 5.009939 5.573941 1.547650 7.934908 0.000000 2.988843 6.586201 3.771686 6.988909 5.023120 5.838035 1.546758 8.705590 1.521358 0.000000 6.739638 3.004293 7.601473 3.759667 7.103182 5.001310 8.440489 1.546489 8.270256 9.193713 0.000000 7.073568 2.993959 7.461867 3.771411 6.846327 5.018606 8.599133 1.545846 8.612622 9.567517 1.522586 0.000000 1.273003 4.622683 1.392544 4.710155 2.492532 3.459212 1.497782 6.647504 2.596887 2.599602 7.431798 7.557577 0.000000 4.573617 1.271385 5.131483 1.392872 4.515923 2.481989 6.346963 1.502360 6.545252 7.275459 2.600046 2.600977 5.153651 0.000000 3.197909 3.137422 2.462082 2.440392 1.475950 1.496163 4.526647 4.480527 5.421595 5.756974 5.709802 5.382046 3.172076 3.123232 0.000000 3.373561 6.200479 2.591744 6.729270 4.007878 5.535162 1.095402 8.464522 2.268326 2.267712 9.127898 9.136047 2.217995 6.976942 4.877538 0.000000 6.483070 3.378190 7.091326 2.596505 6.221309 4.016081 8.470436 1.095711 8.682828 9.319983 2.266429 2.267261 7.189680 2.223274 4.832796 9.124176 0.000000 4.038537 6.235854 4.474939 7.363963 5.784358 6.462007 2.265660 8.590875 1.093322 2.264616 8.828382 9.114536 3.498435 7.235634 6.171861 2.547322 9.411742 0.000000 2.691295 4.932516 3.970808 5.899869 5.025317 5.093438 2.247505 7.127673 1.093050 2.244098 7.358063 7.823358 2.722428 5.805969 5.168995 3.137519 7.890744 1.851985 0.000000 2.675033 6.562778 3.996496 6.702735 5.049056 5.563233 2.247491 8.489312 2.242209 1.093281 8.992959 9.486335 2.728002 7.102491 5.740336 3.138368 9.015839 3.153691 2.521912 0.000000 4.027848 7.622105 4.497993 8.037466 5.805197 6.847631 2.265752 9.777659 2.264347 1.093369 10.263844 10.610456 3.502945 8.337331 6.669178 2.547987 10.396217 2.584845 3.154992 1.852671 0.000000 7.551890 4.046363 8.549451 4.482970 8.003577 5.781955 9.367442 2.267495 9.157272 10.033672 1.093403 2.265267 8.336557 3.505041 6.621900 10.102443 2.548787 9.742428 8.203345 9.755515 11.112811 0.000000 6.291785 2.696362 7.299079 3.974402 7.001619 5.010270 7.845909 2.246507 7.514301 8.521956 1.093286 2.242709 6.976221 2.724123 5.691745 8.559146 3.136727 8.015013 6.565391 8.359749 9.575885 1.852934 0.000000 6.870244 2.676055 7.056010 3.992095 6.564197 5.038045 8.124754 2.245215 8.124313 9.176096 2.241811 1.093328 7.195221 2.724683 5.135890 8.572534 3.137525 8.527108 7.400532 9.216399 10.180382 3.152712 2.517040 0.000000 8.054254 4.033631 8.338523 4.500543 7.614697 5.808118 9.609620 2.267557 9.678486 10.610777 2.265494 1.093505 8.526835 3.506850 6.138822 10.115224 2.551148 10.180080 8.904574 10.519431 11.652732 2.585278 3.153323 1.853425 0.000000 3.242647 5.369196 1.021543 5.419640 2.069970 4.185795 2.575774 7.354724 3.978098 4.009190 8.326694 8.069117 2.098082 5.887748 3.141701 2.281381 7.870406 4.493482 4.404608 4.453383 4.541930 9.315591 8.009644 7.560347 8.922870 0.000000 4.802771 3.243573 5.326493 1.021834 4.315841 2.079658 6.937293 2.584656 7.437547 7.778980 3.986928 4.014930 5.511893 2.103041 3.148293 7.590098 2.292494 8.304828 6.796305 7.403513 8.821007 4.508290 4.413574 4.454904 4.551313 6.183198 0.000000 3.317557 2.599174 2.533314 2.827886 2.101231 2.185878 4.261644 4.396562 4.986435 5.591090 5.437018 5.047650 3.126268 3.001925 1.107496 4.550803 4.975683 5.599568 4.720002 5.735664 6.499006 6.441765 5.285628 4.602151 5.879663 3.045862 3.715411 0.000000 4.274276 3.599063 3.328817 2.612403 2.117118 2.104653 5.548799 4.459045 6.494567 6.818031 5.834538 5.275243 4.220418 3.340262 1.105360 5.795865 4.660118 7.205051 6.258168 6.806382 7.697364 6.706729 6.004719 5.077106 5.868466 3.838946 3.073153 1.799925 0.000000 2.956341 4.986594 2.032649 3.855024 1.030600 2.510969 4.178192 6.223325 5.419101 5.181146 7.468809 7.321847 2.822618 4.889513 2.087710 4.494645 6.387789 6.295196 5.417463 5.018585 5.946439 8.283922 7.420920 7.173996 8.058841 2.746984 4.268854 2.956734 2.584101 0.000000 2.033863 2.893874 3.085420 2.054312 2.679964 1.037749 4.238774 4.176183 4.746639 5.003930 5.143430 5.399339 2.847007 2.801775 2.094324 5.008449 4.524076 5.686037 4.195914 4.665748 6.049909 5.919233 4.950386 5.381274 6.294966 4.068562 2.775140 2.495257 2.977890 2.735110 0.000000 1.1160015 0.2445476 0.2172550 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6637 LenP2D= 21560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.12D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -720.654081943534 -720.554629996118 0.099451947417 -720.877587239498 -0.322957243381 -720.928534573302 -0.050947333804 -720.963210866126 -0.034676292824 -720.965871304442 -0.002660438316 -720.966038111126 -0.000166806683 -720.966092431788 -0.000054320662 -720.966096651527 -0.000004219739 -720.966189133652 -0.000092482125 -720.966189223013 -0.000000089361 -720.966189302139 -0.000000079126 -720.966189352862 -0.000000050723 -720.966189370814 -0.000000017951 -720.966189371293 -0.000000000479 -720.966189371352 -0.000000000059 -720.966189371391 -0.000000000039 -720.966189371 17 7.181132890914e+02 -3.780286708967e+03 1.293030868950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34644938e+00 3.94711276e-01 2.09585111e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010455680 -0.031090877 -0.062463331 0.046524866 0.028980297 0.027654509 0.001968181 0.018365571 -0.001615006 -0.013114292 -0.002943577 -0.010572511 -0.008692733 -0.016726140 -0.011482915 0.015913444 0.012736336 0.003640803 -0.013165085 0.002407565 -0.002100847 -0.002408587 -0.003078903 0.008397376 0.004715793 0.003401020 -0.014262894 0.006083670 0.003322262 0.017314083 -0.009585146 -0.007548505 -0.015377038 0.004078784 0.014667696 0.005103932 -0.009942176 0.015334967 0.064731647 -0.041452451 -0.033065339 -0.025501441 0.003119127 -0.021253920 0.007606737 0.008001146 -0.001293460 0.001044335 -0.001461843 0.002363453 -0.003273202 -0.003008411 0.005445846 0.001868758 0.000450886 -0.005533499 0.001638169 0.001839773 -0.005388405 -0.002182183 -0.002592580 0.006077371 -0.000201286 -0.005460825 0.002191842 0.002204092 0.006191811 -0.000606835 0.000095008 0.003935220 -0.004112537 -0.001026989 -0.006129990 -0.000297423 0.001050151 0.006461441 0.001551730 -0.001826281 -0.002785381 0.009163586 0.000352822 0.003545431 0.000374063 -0.007898496 0.004640554 0.008181634 0.003737218 -0.002490804 0.002853008 0.008259805 -0.005635503 -0.004478827 0.005084973 0.064731647 0.015088006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -720.994670261881 -720.994707182869 -0.000036920989 -720.994891228436 -0.000184045567 -720.994888047863 0.000003180573 -720.994891797427 -0.000003749564 -720.994891879258 -0.000000081831 -720.994891894868 -0.000000015610 -720.994891895569 -0.000000000701 -720.994891895716 -0.000000000148 -720.994891895736 -0.000000000020 -720.994891895752 -0.000000000015 -720.994891896 11 7.176086503146e+02 -3.657697052704e+03 1.232134612232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738121 -18.723415 -14.053842 -14.040753 -14.026285 -14.004419 -10.006774 -9.993285 -9.943499 -9.926173 -9.918483 -9.910283 -9.909571 -9.904166 -9.904039 -0.958728 -0.943474 -0.900555 -0.879175 -0.793092 -0.785281 -0.770051 -0.719114 -0.621794 -0.586020 -0.564273 -0.543275 -0.537791 -0.533407 -0.522098 -0.485879 -0.476851 -0.469532 -0.464528 -0.444911 -0.424468 -0.415968 -0.390175 -0.381446 -0.372926 -0.360254 -0.355710 -0.344930 -0.339435 -0.327618 -0.323856 -0.318209 -0.274888 -0.268098 -0.260169 -0.252809 -0.229849 -0.229028 -0.209567 -0.203797 -0.202137 -0.182544 -0.032296 -0.018582 0.048215 0.058051 0.073255 0.088588 0.093286 0.095159 0.098214 0.107533 0.109157 0.112063 0.114461 0.117910 0.121852 0.123761 0.135050 0.140834 0.169810 0.177114 0.187584 0.199176 0.207072 0.221158 0.222086 0.225893 0.231626 0.240775 0.241349 0.248937 0.267851 0.272374 0.276137 0.279892 0.283097 0.286415 0.287840 0.291008 0.305314 0.312475 0.343747 0.348511 0.354413 0.360039 0.369563 0.376912 0.384581 0.386166 0.395085 0.403901 0.407946 0.416857 0.424846 0.430002 0.436005 0.439188 0.452725 0.481483 0.485643 0.503370 0.516142 0.521726 0.536763 0.573855 0.578635 0.595632 0.603056 0.630448 0.657786 0.669503 0.715627 0.720440 0.768604 0.777521 0.781044 0.814387 0.822200 0.848696 0.854442 0.895828 0.908741 0.916282 0.920362 0.924521 0.939218 0.944979 0.965081 0.973606 0.997103 1.021531 1.062379 1.084381 1.104832 1.115944 1.121797 1.129898 1.141374 1.153480 1.180724 1.214125 1.223687 1.238201 1.258336 1.295963 1.363125 1.404883 1.500017 1.543462 1.684955 1.737232 22.350288 22.367643 22.532638 22.540864 22.546575 22.603707 22.609207 22.623064 22.629435 31.429686 31.442176 31.500480 31.529641 41.554899 41.579500 29.117625 29.117810 22.046699 22.046805 22.049785 22.049035 15.957990 15.958004 15.959210 15.956558 15.956618 15.957835 15.957535 15.958362 15.957088 2.288082 2.319081 2.269754 2.269625 1.580119 1.549353 1.831719 1.996785 1.685136 1.726496 1.590562 1.335340 1.334468 1.569203 1.566965 1.398968 1.284658 1.189994 1.203565 1.462427 1.264080 1.359500 1.402899 1.698034 1.529753 1.391721 1.362487 1.334159 1.822693 1.958760 1.111894 1.123721 1.307379 1.303781 1.451969 1.459399 1.999906 2.100449 2.268129 2.157414 1.998595 1.898344 2.111135 2.133721 1.684994 1.469691 1.581538 1.205296 1.157904 1.255810 1.394311 1.444195 1.471573 1.415932 1.349805 1.350950 1.209380 1.665784 1.302268 1.644480 1.856882 1.486574 1.596680 1.374676 1.366086 1.550214 1.059772 1.036467 1.720486 1.366396 1.604203 1.957119 1.449097 1.541021 1.530797 1.561534 1.247227 0.815905 1.275040 0.772349 1.969795 1.320745 1.509101 1.787559 2.017528 2.231829 2.006278 1.907576 2.130938 2.124099 2.265164 2.530455 2.823971 2.464961 2.229170 2.228411 2.046181 2.120955 1.898598 2.553555 2.241883 2.485384 2.927926 2.465777 2.318248 1.939014 1.777554 2.073347 1.911542 2.133817 1.967192 2.177959 2.401243 2.361819 2.479800 2.517454 2.668997 2.618820 2.615960 2.642085 2.822348 2.820700 2.874659 2.965633 2.981533 2.965230 2.884264 2.928027 2.913549 2.849229 2.923470 2.632977 2.811454 2.908741 2.884926 2.624369 2.632918 2.592215 2.597118 2.616397 2.635776 3.150062 2.785126 2.831879 2.864811 2.883197 3.431434 3.492891 3.790171 3.856896 5.093727 5.161002 57.420054 57.420195 57.409126 57.408712 57.393901 57.378267 57.378260 57.380306 57.380214 80.093672 80.089066 80.052194 80.051939 105.845998 105.843849 7.176086503146D+02 PT8398.400S Thu Feb 8 06:31:36 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.264568 -0.236202 -0.355761 -0.386707 -0.252946 -0.280708 -0.252647 -0.266894 -0.493550 -0.504556 -0.495024 -0.477080 0.224977 0.210542 -0.403739 0.305245 0.264743 0.234122 0.243571 0.237918 0.235545 0.242302 0.241635 0.246218 0.241134 0.311920 0.322790 0.232181 0.237991 0.299598 0.337950 0.00000 -14.00442 -10.00677 -9.99328 -9.94350 -9.92617 -9.91848 -9.91028 -9.90957 -9.90417 -9.90404 -0.95873 -0.94347 -0.90056 -0.87918 -0.79309 -0.78528 -0.77005 -0.71911 -0.62179 -0.58602 -0.56427 -0.54328 -0.53779 -0.53341 -0.52210 -0.48588 -0.47685 -0.46953 -0.46453 -0.44491 -0.42447 -0.41597 -0.39018 -0.38145 -0.37293 -0.36025 -0.35571 -0.34493 -0.33944 -0.32762 -0.32386 -0.31821 -0.27489 -0.26810 -0.26017 -0.25281 -0.22985 -0.22903 -0.20957 -0.20380 -0.20214 -0.18254 -0.03230 -0.01858 0.04821 0.05805 0.07326 0.08859 0.09329 0.09516 0.09821 0.10753 0.10916 0.11206 0.11446 0.11791 0.12185 0.12376 0.13505 0.14083 0.16981 0.17711 0.18758 0.19918 0.20707 0.22116 0.22209 0.22589 0.23163 0.24078 0.24135 0.24894 0.26785 0.27237 0.27614 0.27989 0.28310 0.28642 0.28784 0.29101 0.30531 0.31247 0.34375 0.34851 0.35441 0.36004 0.36956 0.37691 0.38458 0.38617 0.39508 0.40390 0.40795 0.41686 0.42485 0.43000 0.43601 0.43919 0.45272 0.48148 0.48564 0.50337 0.51614 0.52173 0.53676 0.57385 0.57863 0.59563 0.60306 0.63045 0.65779 0.66950 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0.56400 0.87503 0.87657 0.90984 0.10114 0.12961 0.15631 1.17426 0.81438 0.73862 0.59304 0.90291 0.84650 0.91787 0.16914 0.10757 0.20102 1.17426 0.81440 0.73858 0.58972 0.85794 0.89622 0.91429 0.12688 0.16278 0.19223 1.17426 0.81440 0.73834 0.58847 0.92500 0.86499 0.87813 0.20580 0.14392 0.13646 1.17426 0.81439 0.73765 0.59061 0.89253 0.87979 0.89641 0.17193 0.16397 0.14876 1.17459 0.81412 0.79920 0.19458 0.82104 0.80410 0.84796 0.07715 0.12139 0.02167 1.17458 0.81413 0.79731 0.19939 0.86611 0.83119 0.77764 0.09804 0.02121 0.11796 1.17442 0.81422 0.74456 0.63211 0.84229 0.96750 0.78135 0.09775 0.24665 0.06114 0.51563 0.25368 0.51590 0.25665 0.51327 0.24270 0.50845 0.22081 0.50872 0.22524 0.51336 0.24393 0.51356 0.24579 0.50889 0.22567 0.50883 0.22729 0.51355 0.24677 0.49528 0.19210 0.49580 0.19755 0.50992 0.23456 0.51680 0.24914 0.49539 0.20738 0.47954 0.16172 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.305014 -0.286230 -0.402823 -0.405351 -0.261008 -0.317728 -0.335599 -0.334342 -0.465318 -0.467295 -0.469763 -0.470304 0.324203 0.302449 -0.361995 0.230684 0.227453 0.244030 0.270738 0.266040 0.242714 0.240642 0.265441 0.263881 0.239679 0.312617 0.306657 0.255512 0.234059 0.297228 0.358744 0.00000 -8.93828223e-03 -4.70529655e-01 5.80747857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0227 -1.1960 1.4761 1.8999 -71.6805 -89.4261 -81.5061 8.3542 15.2224 4.0099 9.1904 -8.5552 -0.6352 8.3542 15.2224 4.0099 -15.5311 -64.9535 70.7942 5.1534 -16.3889 24.1505 -8.3520 -14.0250 22.0062 -0.0877 -4368.9122 -881.2370 -1048.6043 38.2425 -592.3863 -8.5493 170.5962 -698.2922 162.1100 -933.3240 -859.4675 -338.9956 106.1485 -247.0653 0.6008 0 -720.9948919 3.63E-9 2.973E-5 6.8328303,-6.3605773,-0.472253,6.211113,11.3174751,2.9812547 C01 [X(C9H16N4O2)] -0.0089383 -0.4705297 0.5807479 @ -0.000026040 0.000013098 -0.000035400 -0.000036903 -0.000082874 -0.000052629 0.000051881 0.000103681 -0.000045430 0.000017202 -0.000019844 0.000030896 -0.000000395 -0.000049986 0.000012855 -0.000025689 -0.000000849 0.000007693 -0.000001801 0.000012534 0.000003033 -0.000013946 -0.000027136 -0.000024637 0.000024243 -0.000003920 0.000005376 -0.000012332 0.000010524 -0.000022143 0.000006114 0.000020484 -0.000001657 0.000006932 0.000003663 -0.000010944 -0.000001332 -0.000062801 0.000103502 0.000062203 0.000090500 0.000083867 -0.000061344 0.000007436 -0.000049693 -0.000011014 -0.000008100 0.000004382 -0.000009203 0.000002642 -0.000005280 -0.000000868 -0.000003867 0.000008367 0.000006092 -0.000008013 -0.000003392 0.000001266 -0.000003709 0.000007138 -0.000005541 0.000016343 0.000004239 -0.000001969 -0.000008904 -0.000001761 -0.000003324 -0.000001727 -0.000001217 0.000006191 -0.000012081 -0.000004881 -0.000000914 0.000001791 -0.000008202 -0.000013754 -0.000013718 -0.000004231 0.000005427 0.000005088 -0.000005771 -0.000000103 0.000011658 0.000015541 0.000001162 0.000004101 0.000007380 -0.000007896 -0.000009143 -0.000006740 0.000045654 0.000013130 -0.000010262 196.12189999999993 AuxInfo=1/0/N:9,10,11,12,15,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31O1O1NNNNCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s7s9;s8;s8s11;s1s3s7;s2s4s8;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000252069 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.12189999999993 0 1 AuxInfo=1/0/N:9,10,11,12,15,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31O1O1NNNNCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s7s9;s8;s8s11;s1s3s7;s2s4s8;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10962.inp" -scrdir="/scratch/" chk=000252069-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 000252069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000047 0.091229 0.030971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.382340e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.9588612336 182 424 182 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12189999999993 AuxInfo=1/0/N:9,10,11,12,15,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31O1O1NNNNCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s7s9;s8;s8s11;s1s3s7;s2s4s8;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.206589 0.000000 2.335439 4.708748 0.000000 4.065865 2.332808 4.573862 0.000000 2.886388 4.417124 1.418180 3.714720 0.000000 2.901426 2.862138 3.278312 1.420614 2.437363 0.000000 2.435606 5.612792 2.436346 6.085850 3.793656 4.910274 0.000000 6.005570 2.440700 6.615170 2.439579 5.910213 3.793007 7.826748 0.000000 2.997767 5.663597 3.756570 6.538087 5.009939 5.573941 1.547650 7.934907 0.000000 2.988843 6.586202 3.771686 6.988910 5.023121 5.838036 1.546757 8.705591 1.521358 0.000000 6.739638 3.004294 7.601475 3.759668 7.103183 5.001310 8.440490 1.546489 8.270256 9.193714 0.000000 7.073567 2.993958 7.461867 3.771411 6.846326 5.018605 8.599133 1.545846 8.612621 9.567517 1.522586 0.000000 1.273003 4.622683 1.392545 4.710156 2.492532 3.459212 1.497782 6.647504 2.596887 2.599602 7.431799 7.557577 0.000000 4.573616 1.271385 5.131483 1.392872 4.515923 2.481988 6.346963 1.502361 6.545252 7.275459 2.600047 2.600977 5.153650 0.000000 3.197909 3.137423 2.462083 2.440393 1.475950 1.496164 4.526648 4.480527 5.421595 5.756975 5.709803 5.382046 3.172076 3.123232 0.000000 3.373561 6.200480 2.591743 6.729271 4.007878 5.535162 1.095402 8.464522 2.268326 2.267711 9.127899 9.136047 2.217995 6.976942 4.877538 0.000000 6.483070 3.378189 7.091326 2.596504 6.221309 4.016080 8.470436 1.095710 8.682827 9.319982 2.266430 2.267260 7.189679 2.223274 4.832796 9.124175 0.000000 4.038537 6.235855 4.474939 7.363964 5.784358 6.462008 2.265659 8.590876 1.093323 2.264616 8.828383 9.114537 3.498435 7.235635 6.171861 2.547321 9.411742 0.000000 2.691294 4.932516 3.970808 5.899870 5.025317 5.093439 2.247505 7.127673 1.093050 2.244098 7.358064 7.823358 2.722428 5.805968 5.168995 3.137519 7.890743 1.851985 0.000000 2.675033 6.562778 3.996495 6.702735 5.049056 5.563233 2.247491 8.489312 2.242209 1.093282 8.992959 9.486334 2.728001 7.102490 5.740336 3.138368 9.015838 3.153691 2.521912 0.000000 4.027848 7.622106 4.497993 8.037467 5.805198 6.847632 2.265752 9.777659 2.264347 1.093369 10.263845 10.610456 3.502945 8.337331 6.669178 2.547987 10.396216 2.584845 3.154992 1.852671 0.000000 7.551889 4.046363 8.549451 4.482970 8.003576 5.781954 9.367442 2.267495 9.157271 10.033672 1.093402 2.265266 8.336557 3.505040 6.621900 10.102442 2.548787 9.742428 8.203344 9.755514 11.112811 0.000000 6.291785 2.696362 7.299079 3.974402 7.001620 5.010271 7.845909 2.246507 7.514301 8.521956 1.093286 2.242709 6.976221 2.724124 5.691746 8.559146 3.136727 8.015013 6.565390 8.359749 9.575885 1.852934 0.000000 6.870244 2.676055 7.056011 3.992096 6.564197 5.038045 8.124754 2.245215 8.124313 9.176096 2.241811 1.093329 7.195222 2.724684 5.135891 8.572534 3.137525 8.527109 7.400532 9.216399 10.180382 3.152712 2.517040 0.000000 8.054253 4.033631 8.338523 4.500543 7.614697 5.808117 9.609620 2.267557 9.678485 10.610777 2.265494 1.093505 8.526835 3.506850 6.138822 10.115223 2.551148 10.180080 8.904574 10.519430 11.652732 2.585277 3.153323 1.853425 0.000000 3.242646 5.369196 1.021542 5.419641 2.069970 4.185795 2.575774 7.354724 3.978098 4.009189 8.326694 8.069117 2.098081 5.887748 3.141701 2.281381 7.870406 4.493482 4.404608 4.453382 4.541930 9.315590 8.009644 7.560347 8.922870 0.000000 4.802770 3.243573 5.326493 1.021834 4.315841 2.079657 6.937293 2.584656 7.437546 7.778980 3.986929 4.014930 5.511893 2.103041 3.148293 7.590098 2.292494 8.304828 6.796304 7.403513 8.821007 4.508290 4.413574 4.454905 4.551313 6.183198 0.000000 3.317556 2.599175 2.533315 2.827887 2.101230 2.185878 4.261645 4.396562 4.986435 5.591091 5.437019 5.047650 3.126268 3.001925 1.107496 4.550803 4.975682 5.599569 4.720003 5.735664 6.499006 6.441765 5.285628 4.602151 5.879663 3.045862 3.715411 0.000000 4.274276 3.599063 3.328817 2.612403 2.117117 2.104652 5.548799 4.459045 6.494567 6.818031 5.834538 5.275242 4.220418 3.340261 1.105360 5.795865 4.660118 7.205052 6.258168 6.806381 7.697364 6.706728 6.004719 5.077106 5.868466 3.838946 3.073152 1.799925 0.000000 2.956342 4.986594 2.032649 3.855024 1.030601 2.510969 4.178193 6.223325 5.419101 5.181146 7.468810 7.321847 2.822619 4.889513 2.087709 4.494645 6.387788 6.295196 5.417463 5.018585 5.946439 8.283922 7.420920 7.173996 8.058840 2.746985 4.268853 2.956733 2.584100 0.000000 2.033862 2.893874 3.085420 2.054313 2.679965 1.037750 4.238774 4.176183 4.746638 5.003930 5.143430 5.399338 2.847007 2.801774 2.094325 5.008449 4.524075 5.686038 4.195913 4.665748 6.049909 5.919232 4.950386 5.381274 6.294965 4.068562 2.775140 2.495258 2.977890 2.735110 0.000000 C9H16N4O2 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 0 196.12189999999993 AuxInfo=1/0/N:9,10,11,12,15,7,8,13,14,5,6,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,14.1,15.1/rA:31O1O1NNNNCCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s7s9;s8;s8s11;s1s3s7;s2s4s8;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1160013 0.2445476 0.2172550 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6637 LenP2D= 21560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.12D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -720.664430240335 -720.390687597855 0.273742642480 -720.901196737115 -0.510509139260 -720.978542155494 -0.077345418379 -720.992711050188 -0.014168894694 -720.994452644855 -0.001741594666 -720.994771051909 -0.000318407054 -720.994812403475 -0.000041351566 -720.994817029397 -0.000004625922 -720.994856319564 -0.000039290167 -720.994855967827 0.000000351736 -720.994856498668 -0.000000530841 -720.994856544569 -0.000000045901 -720.994856565186 -0.000000020617 -720.994856565503 -0.000000000317 -720.994856565545 -0.000000000043 -720.994856565558 -0.000000000013 -720.994856566 17 7.176088539161e+02 -3.657697189365e+03 1.232134617650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742867. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 1.60D+02 4.75D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 5.12D+01 1.08D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 1.54D-01 4.36D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 6.41D-05 7.88D-04. 58 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 8.27D-09 9.67D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 5.78D-13 6.07D-08. 2 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 1.67D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 435 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.145 -1.923 127.627 -1.986 0.786 105.766 224.293 -4.387 220.613 -15.229 4.851 201.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1447.400S Thu Feb 8 06:37:47 2018 -18.73811 -18.72341 -14.05384 -14.04075 -14.02628 -14.00442 -10.00677 -9.99329 -9.94350 -9.92617 -9.91849 -9.91028 -9.90957 -9.90417 -9.90404 -0.95873 -0.94348 -0.90055 -0.87918 -0.79309 -0.78529 -0.77005 -0.71912 -0.62180 -0.58602 -0.56427 -0.54327 -0.53779 -0.53341 -0.52210 -0.48588 -0.47685 -0.46953 -0.46453 -0.44491 -0.42447 -0.41597 -0.39018 -0.38144 -0.37293 -0.36025 -0.35571 -0.34493 -0.33943 -0.32762 -0.32386 -0.31821 -0.27489 -0.26810 -0.26017 -0.25281 -0.22985 -0.22903 -0.20956 -0.20380 -0.20213 -0.18254 -0.03230 -0.01859 0.04821 0.05805 0.07326 0.08858 0.09329 0.09516 0.09821 0.10754 0.10916 0.11207 0.11446 0.11792 0.12185 0.12376 0.13505 0.14084 0.16981 0.17713 0.18759 0.19919 0.20706 0.22116 0.22208 0.22589 0.23163 0.24077 0.24136 0.24895 0.26787 0.27239 0.27614 0.27989 0.28310 0.28644 0.28784 0.29101 0.30531 0.31253 0.34373 0.34848 0.35440 0.36002 0.36958 0.37694 0.38459 0.38616 0.39506 0.40391 0.40794 0.41686 0.42485 0.42997 0.43603 0.43918 0.45272 0.48150 0.48566 0.50339 0.51614 0.52175 0.53677 0.57385 0.57866 0.59565 0.60305 0.63045 0.65780 0.66951 0.71566 0.72045 0.76862 0.77754 0.78102 0.81439 0.82220 0.84872 0.85446 0.89583 0.90874 0.91627 0.92036 0.92451 0.93922 0.94498 0.96509 0.97360 0.99711 1.02153 1.06239 1.08438 1.10483 1.11594 1.12180 1.12989 1.14136 1.15348 1.18072 1.21412 1.22369 1.23821 1.25833 1.29597 1.36319 1.40491 1.50001 1.54347 1.68496 1.73723 22.35029 22.36764 22.53264 22.54086 22.54657 22.60371 22.60920 22.62307 22.62944 31.42969 31.44218 31.50049 31.52964 41.55491 41.57951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.305096 -0.286229 -0.402886 -0.405251 -0.261016 -0.317766 -0.335493 -0.334273 -0.465296 -0.467281 -0.469829 -0.470323 0.324375 0.302366 -0.361934 0.230614 0.227452 0.244014 0.270708 0.266025 0.242694 0.240670 0.265449 0.263893 0.239686 0.312615 0.306646 0.255470 0.234056 0.297215 0.358726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N N C C C C C C C C C -0.305096 -0.286229 -0.090272 -0.098606 0.036199 0.040961 -0.104879 -0.106821 0.049426 0.041438 0.036290 0.033256 0.324375 0.302366 0.127592 0.00000 1.98413471e-01 6.66758930e-01 -2.73494457e-01 1.65144849e+02 -1.92270560e+00 1.27626885e+02 -1.98617472e+00 7.86059284e-01 1.05765856e+02 -3.9562 -0.0005 -0.0005 0.0006 1.3189 3.5963 19.2158 40.0162 51.1473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1083 39.8928 51.1419 57.7309 74.1536 102.9278 114.9530 129.3953 174.3635 224.3494 246.8000 261.6001 277.0794 299.7968 308.2989 335.6102 373.2564 466.9008 530.7762 537.0360 557.4157 645.3610 656.2431 666.5364 715.6934 716.6314 783.9569 785.0972 797.6809 807.2504 809.6756 855.2272 860.2348 886.9527 888.2143 931.7553 936.8455 962.4175 1046.9058 1048.7744 1072.5816 1077.4892 1078.4463 1080.0691 1086.9917 1087.7406 1087.9511 1090.1170 1110.8903 1135.3936 1175.8993 1176.6748 1204.3963 1207.4779 1213.3196 1245.2825 1276.0904 1340.6708 1378.6236 1387.3205 1423.9816 1424.6178 1439.1995 1441.9910 1454.3200 1457.5112 1464.4474 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