Gaussian 09 GINC-KIMIK2023 CBGUSER 000249923 EM64L-G09RevD.01 2-Feb-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 252.13549999999987 0 1 AuxInfo=1/0/N:19,18,15,14,13,11,10,9,17,8,7,16,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:35OOOO1OO1C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s7;s1s4s7;s8;s11;s13s14;s3s6s8;s2s5;s3;s5;s9;s9;s10;s10;s11;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22205.inp" -scrdir="/scratch/" chk=000249923.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 000249923 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 16 16 16 16 16 16 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 17 17 18 18 18 19 19 19 9 12 10 17 16 18 12 17 19 16 8 11 12 13 16 10 20 21 22 23 14 24 15 25 15 26 27 28 29 30 31 32 33 34 35 1.4605 1.3759 1.4539 1.4244 1.3747 1.4548 1.2065 1.4219 1.4428 1.2091 1.4044 1.4013 1.4935 1.401 1.4932 1.5252 1.103 1.1096 1.1104 1.1044 1.3985 1.093 1.3985 1.0925 1.3978 1.0908 1.0907 1.1017 1.1027 1.0943 1.0956 1.095 1.0932 1.0959 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 9 10 16 17 8 8 11 7 7 13 1 1 1 10 10 20 2 2 2 9 9 22 7 7 14 1 1 4 8 8 15 11 11 15 13 13 14 3 3 6 2 2 2 5 5 28 3 3 3 30 30 31 5 5 5 33 33 34 1 2 3 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 17 18 19 11 12 12 13 16 16 10 20 21 20 21 21 9 22 23 22 23 23 14 24 24 4 7 7 15 25 25 15 26 26 14 27 27 6 8 8 5 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.6896 114.8742 116.358 115.0823 119.9158 122.5436 117.5385 119.9247 121.083 118.9772 108.998 109.3021 101.7146 113.3251 111.7225 111.1097 103.5943 108.4002 109.1585 112.0195 113.3047 110.0467 119.9311 119.7906 120.2769 122.5712 109.1069 128.2672 119.9413 119.6868 120.3705 120.146 119.7567 120.0973 120.1331 119.7875 120.0794 122.2021 108.9367 128.8238 110.1165 102.8023 112.7292 113.0516 102.9127 115.47 110.0249 108.9432 102.4213 110.9439 112.2414 111.904 109.7841 102.8403 110.262 111.1402 111.3433 111.1573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 17 17 17 10 10 10 18 18 16 16 16 19 19 19 17 17 17 11 11 12 12 8 8 12 12 8 8 11 11 7 7 16 16 7 7 13 13 1 1 1 20 20 20 21 21 21 7 7 24 24 8 8 25 25 11 11 26 26 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 9 9 9 12 12 10 10 10 17 17 17 16 16 18 18 18 17 17 17 19 19 19 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 10 20 21 4 7 9 22 23 5 28 29 6 8 30 31 32 2 28 29 33 34 35 13 16 13 16 14 24 14 24 1 4 1 4 15 25 15 25 3 6 3 6 2 22 23 2 22 23 2 22 23 15 26 15 26 14 27 14 27 13 27 13 27 84.5987 -39.7537 -157.2923 7.7965 -174.6881 167.6977 -73.1617 46.7067 -64.5298 174.749 49.7666 -4.2475 177.7953 55.2067 -66.6185 174.7312 -64.3918 49.9592 175.2019 -70.2947 171.3398 52.7361 1.0879 -177.4856 -179.453 1.9735 -0.6585 178.919 179.8558 -0.5668 50.5013 -132.1656 -130.0274 47.3056 -0.7822 178.7884 177.8213 -2.6082 -131.9795 50.2393 49.4337 -128.3474 119.8495 3.2277 -121.9991 -118.2018 125.1763 -0.0505 8.2379 -108.3839 126.3893 -0.077 179.9182 -179.6523 0.3428 0.047 -179.9644 -179.5206 0.4681 0.3843 -179.6044 -179.6109 0.4005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9313 LenP2D= 29697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.81D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00185 0.00237 0.00425 0.00489 0.00905 0.00990 0.01249 0.01403 0.01726 0.01783 0.02030 0.02076 0.02094 0.02096 0.02113 0.02114 0.02128 0.03485 0.04113 0.05331 0.05730 0.05795 0.05940 0.06216 0.07084 0.08348 0.09651 0.10074 0.10142 0.10587 0.10596 0.11091 0.12002 0.12533 0.13576 0.14273 0.14612 0.15837 0.15943 0.15992 0.15996 0.16002 0.16006 0.16018 0.16124 0.16148 0.16533 0.21973 0.22143 0.22584 0.22652 0.22889 0.23605 0.24452 0.24651 0.24871 0.25013 0.25201 0.25302 0.25665 0.27205 0.30261 0.31943 0.32541 0.32662 0.32916 0.33338 0.33410 0.33432 0.33525 0.33928 0.34164 0.34223 0.34250 0.34309 0.34363 0.34448 0.34475 0.34564 0.34722 0.34739 0.37928 0.38025 0.39440 0.39669 0.41270 0.41650 0.42276 0.44082 0.45112 0.45656 0.45768 0.46953 0.50217 0.50982 0.63056 0.89124 1.01990 RFO step: Lambda=-1.73497023D-09. 1 2 0.00047477 0.00000012 0.00000007 0.00000000 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 R34 R35 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 A56 A57 A58 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 2.81305 2.63212 2.79052 2.74825 2.64423 2.80005 2.36891 2.73381 2.78064 2.36911 2.69441 2.67514 2.83819 2.68018 2.82864 2.89656 2.08520 2.07903 2.09406 2.08693 2.66673 2.06841 2.66524 2.06579 2.67066 2.06934 2.06925 2.09456 2.09207 2.08455 2.08419 2.07642 2.09776 2.07953 2.08931 2.03134 1.97989 2.01233 1.97842 2.08559 2.16749 2.02971 2.08182 2.11683 2.07951 1.91978 1.91460 1.82553 1.93130 1.93860 1.93135 1.82243 1.93090 1.93380 1.93698 1.94306 1.89649 2.10727 2.06916 2.10672 2.16232 1.94436 2.17242 2.10778 2.06970 2.10556 2.09115 2.09198 2.10005 2.09177 2.09214 2.09914 2.13830 1.94323 2.20077 1.98936 1.81408 1.94251 1.94933 1.81910 1.95374 1.92624 1.92167 1.82846 1.90478 1.94317 1.93876 1.93585 1.84519 1.94161 1.91562 1.90540 1.91954 1.44181 -0.68639 -2.75834 0.14807 -3.08689 -3.04753 -0.96254 1.14198 -1.15170 3.00543 0.89949 0.00611 -3.09283 1.02040 -1.08352 3.11382 -1.13172 0.91783 3.03043 -1.02864 -3.10411 1.09581 0.04618 -2.98682 -3.06388 0.18630 -0.03684 3.11393 3.07566 -0.05676 0.80987 -2.42574 -2.30111 0.74647 -0.02061 3.13886 3.01474 -0.10898 -2.75159 0.43451 0.49845 -2.59863 3.03943 0.95855 -1.15631 -1.12552 3.07678 0.96192 1.02681 -1.05406 3.11426 0.00117 -3.13565 3.13339 -0.00343 -0.01504 -3.13930 3.10831 -0.01595 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-0.00034 -0.00035 0.00023 0.00022 0.00022 0.00021 0.00021 0.00020 0.00022 0.00022 0.00021 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 2.81307 2.63211 2.79051 2.74824 2.64425 2.80004 2.36893 2.73381 2.78065 2.36910 2.69440 2.67514 2.83819 2.68018 2.82863 2.89656 2.08520 2.07902 2.09406 2.08693 2.66673 2.06840 2.66523 2.06579 2.67067 2.06934 2.06925 2.09456 2.09207 2.08455 2.08419 2.07642 2.09776 2.07953 2.08930 2.03131 1.97990 2.01233 1.97841 2.08559 2.16747 2.02973 2.08183 2.11677 2.07956 1.91982 1.91459 1.82549 1.93126 1.93863 1.93136 1.82239 1.93089 1.93382 1.93704 1.94304 1.89647 2.10726 2.06917 2.10672 2.16232 1.94438 2.17240 2.10777 2.06969 2.10558 2.09116 2.09198 2.10004 2.09177 2.09214 2.09914 2.13830 1.94324 2.20077 1.98936 1.81406 1.94252 1.94933 1.81913 1.95373 1.92625 1.92168 1.82846 1.90477 1.94316 1.93876 1.93584 1.84519 1.94160 1.91563 1.90540 1.91956 1.44168 -0.68649 -2.75843 0.14812 -3.08685 -3.04770 -0.96266 1.14184 -1.15160 3.00555 0.89962 0.00610 -3.09286 1.02051 -1.08340 3.11392 -1.13156 0.91795 3.03055 -1.02897 -3.10444 1.09546 0.04617 -2.98685 -3.06396 0.18621 -0.03685 3.11392 3.07571 -0.05671 0.81033 -2.42527 -2.30071 0.74687 -0.02059 3.13888 3.01476 -0.10895 -2.75192 0.43417 0.49811 -2.59898 3.03965 0.95877 -1.15610 -1.12531 3.07699 0.96213 1.02704 -1.05384 3.11447 0.00119 -3.13565 3.13341 -0.00343 -0.01505 -3.13930 3.10829 -0.01595 0.02487 -3.13414 -3.12150 0.00267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.002216 0.000475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.281299e-09 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 R34 R35 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 17 17 18 18 18 19 19 19 9 12 10 17 16 18 12 17 19 16 8 11 12 13 16 10 20 21 22 23 14 24 15 25 15 26 27 28 29 30 31 32 33 34 35 1.4886 1.3929 1.4767 1.4543 1.3993 1.4817 1.2536 1.4467 1.4714 1.2537 1.4258 1.4156 1.5019 1.4183 1.4969 1.5328 1.1034 1.1002 1.1081 1.1044 1.4112 1.0946 1.4104 1.0932 1.4133 1.095 1.095 1.1084 1.1071 1.1031 1.1029 1.0988 1.1101 1.1004 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 9 10 16 17 8 8 11 7 7 13 1 1 1 10 10 20 2 2 2 9 9 22 7 7 14 1 1 4 8 8 15 11 11 15 13 13 14 3 3 6 2 2 2 5 5 28 3 3 3 30 30 31 5 5 5 33 33 34 1 2 3 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 17 18 19 11 12 12 13 16 16 10 20 21 20 21 21 9 22 23 22 23 23 14 24 24 4 7 7 15 25 25 15 26 26 14 27 27 6 8 8 5 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.3874 113.4392 115.2982 113.3549 119.4954 124.1881 116.2936 119.2792 121.2851 119.1472 109.9952 109.6984 104.5949 110.6553 111.0734 110.6582 104.4173 110.6325 110.7986 110.981 111.3291 108.6606 120.7378 118.5541 120.7061 123.8916 111.4039 124.4702 120.7671 118.585 120.6399 119.8142 119.8614 120.3239 119.8498 119.8706 120.2721 122.5158 111.3386 126.0949 113.9822 103.9393 111.2974 111.6885 104.227 111.9413 110.3657 110.1034 104.763 109.1357 111.3353 111.0828 110.9161 105.7215 111.246 109.757 109.1716 109.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 12 12 12 9 9 17 17 17 10 10 10 18 18 16 16 16 19 19 19 17 17 17 11 11 12 12 8 8 12 12 8 8 11 11 7 7 16 16 7 7 13 13 1 1 1 20 20 20 21 21 21 7 7 24 24 8 8 25 25 11 11 26 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 9 9 9 12 12 10 10 10 17 17 17 16 16 18 18 18 17 17 17 19 19 19 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 10 20 21 4 7 9 22 23 5 28 29 6 8 30 31 32 2 28 29 33 34 35 13 16 13 16 14 24 14 24 1 4 1 4 15 25 15 25 3 6 3 6 2 22 23 2 22 23 2 22 23 15 26 15 26 14 27 14 27 13 27 13 82.6094 -39.3271 -158.0412 8.4837 -176.8658 -174.6106 -55.1494 65.4306 -65.9873 172.1985 51.5367 0.3501 -177.2063 58.4644 -62.081 178.4085 -64.8427 52.5876 173.6308 -58.9365 -177.8522 62.7853 2.6458 -171.1323 -175.5476 10.6743 -2.1108 178.4148 176.2224 -3.252 46.402 -138.9844 -131.8441 42.7695 -1.1806 179.8435 172.7318 -6.2441 -157.6546 24.8955 28.5593 -148.8907 174.1462 54.9206 -66.252 -64.4878 176.2867 55.1141 58.8322 -60.3934 178.434 0.0672 -179.6596 179.5302 -0.1966 -0.862 -179.8686 178.0928 -0.9139 1.4252 -179.5722 -178.8493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,15,14,13,11,10,9,17,8,7,16,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:35OOOO1OO1C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s7;s1s4s7;s8;s11;s13s14;s3s6s8;s2s5;s3;s5;s9;s9;s10;s10;s11;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.366519 0.000000 3.599094 4.982772 0.000000 2.266300 4.696556 5.163967 0.000000 5.296588 2.333230 6.938133 5.891671 0.000000 3.004594 4.021137 2.263487 3.851320 5.490088 0.000000 2.338604 5.482629 3.511163 2.432682 7.219676 3.121356 0.000000 2.901786 5.568676 2.334898 3.575085 7.386916 2.440368 1.404366 0.000000 1.460513 2.341464 4.625333 2.722686 4.113681 3.731891 3.710500 4.282928 0.000000 2.430973 1.453896 4.622367 3.319709 2.895398 3.233390 4.358233 4.634278 1.525197 0.000000 3.468327 6.753325 4.662516 3.031285 8.447569 4.464198 1.401261 2.428713 4.771955 5.592700 0.000000 1.375947 4.398064 4.060491 1.206461 5.993993 3.113948 1.493494 2.541523 2.427749 3.158263 2.475727 0.000000 4.227207 6.888588 2.823852 4.786775 8.731759 3.522282 2.428556 1.400952 5.643339 6.018339 2.802188 3.816424 0.000000 4.632956 7.873972 4.922357 4.392128 9.641043 5.129846 2.423796 2.799472 6.021148 6.780081 1.398470 3.770151 2.423302 0.000000 4.936622 7.931794 4.166175 5.113049 9.766765 4.750852 2.799617 2.423710 6.385430 6.959529 2.423403 4.292175 1.398534 1.397781 0.000000 2.848753 4.604213 1.374704 3.980625 6.384382 1.209123 2.523321 1.493197 3.939374 3.878157 3.804525 2.979071 2.493831 4.291978 3.782141 0.000000 4.650852 1.424372 5.773674 5.723488 1.421950 4.614440 6.591664 6.553691 3.664208 2.425859 7.905408 5.538070 7.840739 8.996915 8.968595 5.417379 0.000000 4.334156 4.650460 1.454827 6.042877 6.463254 2.681049 4.778078 3.694551 4.995360 4.661835 6.024209 5.029933 4.233493 6.365301 5.598867 2.404622 5.169031 0.000000 5.763741 2.890227 7.841096 6.370317 1.442771 6.568102 7.876963 8.206210 4.388914 3.582731 9.013226 6.543359 9.579767 10.276033 10.528484 7.331622 2.417212 7.431410 0.000000 2.101153 3.111720 5.579175 2.434528 4.431214 4.548333 4.020540 4.876650 1.103044 2.207982 4.849196 2.586833 6.218364 6.195514 6.777688 4.769837 4.313185 6.053970 4.493053 0.000000 2.005569 2.315970 4.745052 3.707019 4.348386 4.318047 4.326516 4.769344 1.109571 2.193186 5.351768 3.242447 6.047731 6.516450 6.812151 4.365791 3.732283 4.986247 4.419617 1.824677 0.000000 2.443319 2.089501 3.818186 3.339272 3.472573 2.182954 3.912990 3.927182 2.197537 1.110411 5.245839 2.989814 5.268189 6.307696 6.317327 2.991692 2.787145 3.862488 4.435137 2.990511 2.885177 0.000000 3.219011 2.094612 5.576952 3.406637 2.490559 3.903762 4.939341 5.359606 2.208775 1.104393 6.075109 3.621799 6.750287 7.326779 7.616271 4.691922 2.596885 5.621641 3.173894 2.398866 2.993646 1.814781 0.000000 3.742914 7.009181 5.600723 2.840131 8.582823 5.204603 2.163318 3.418259 4.846069 5.794952 1.092969 2.661474 3.895129 2.166001 3.415280 4.683726 8.192414 6.907365 9.019421 4.674820 5.460511 5.625963 6.143662 0.000000 4.934448 7.234987 2.611644 5.701636 9.073749 3.703478 3.416919 2.161522 6.290791 6.507575 3.894622 4.699577 1.092480 3.415384 2.166648 2.689712 8.078225 3.867921 10.002013 6.983476 6.620491 5.662406 7.290801 4.987573 0.000000 5.549563 8.850014 5.983696 5.104172 10.589256 6.203201 3.411157 3.890282 6.890739 7.729795 2.158674 4.633887 3.412122 1.090826 2.161692 5.382657 9.999379 7.432774 11.168633 6.951149 7.376361 7.315233 8.223762 2.490929 4.317276 0.000000 5.996985 8.940836 4.852068 6.186711 10.792872 5.640534 3.890311 3.411103 7.451399 8.008905 3.411939 5.382773 2.158962 2.161401 1.090705 4.651469 9.953717 6.236031 11.579861 7.859294 7.836275 7.330367 8.680374 4.316519 2.492741 2.491468 0.000000 5.294843 1.984425 6.146078 6.620215 2.112439 5.330754 7.323462 7.204168 4.315769 3.303724 8.644483 6.331801 8.438503 9.693519 9.602173 6.016880 1.101672 5.369043 2.665837 5.015395 4.111807 3.673078 3.609407 8.962926 8.601786 10.705371 10.556909 0.000000 4.829068 2.111522 5.442957 5.770817 1.984611 4.095561 6.476296 6.285002 4.093423 2.665068 7.830168 5.560606 7.513748 8.841500 8.703797 5.041498 1.102704 4.765051 3.295482 4.803067 4.343078 2.592902 2.808960 8.210655 7.665618 9.872676 9.652459 1.863994 0.000000 4.899993 4.960150 2.098670 6.324642 6.461355 2.584613 5.180928 4.046752 5.497451 4.901521 6.444005 5.424113 4.542668 6.761282 5.941016 2.661234 5.231725 1.094331 7.583452 6.522850 5.645250 3.964394 5.728829 7.342376 4.087859 7.835465 6.543859 5.511342 4.612483 0.000000 3.898474 3.673953 2.086060 5.770441 5.560313 2.773820 4.882055 4.051337 4.286211 3.903484 6.199081 4.819208 4.853122 6.747165 6.172033 2.727337 4.221810 1.095575 6.446652 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AuxInfo=1/0/N:19,18,15,14,13,11,10,9,17,8,7,16,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:35OOOO1OO1C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s7;s1s4s7;s8;s11;s13s14;s3s6s8;s2s5;s3;s5;s9;s9;s10;s10;s11;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.713243 0.000000 4.068009 6.554811 0.000000 2.336406 4.426887 5.475731 0.000000 5.410087 2.432721 7.476757 5.448294 0.000000 2.837856 4.687327 2.327139 3.796078 5.325876 0.000000 2.392204 5.826696 3.696500 2.440974 6.993117 3.021144 0.000000 2.977795 6.285758 2.392241 3.657077 7.345647 2.454252 1.425819 0.000000 1.488600 2.378474 5.195926 2.774488 4.389570 3.645847 3.772342 4.405950 0.000000 2.475036 1.476678 5.205953 3.345211 3.006739 3.271683 4.441061 4.831238 1.532791 0.000000 3.527557 6.945423 4.835494 2.968176 8.112017 4.392463 1.415623 2.454486 4.813233 5.640032 0.000000 1.392860 4.469332 4.351791 1.253575 5.746136 2.964794 1.501904 2.587524 2.449284 3.177327 2.478575 0.000000 4.307963 7.696072 2.769442 4.852233 8.721142 3.643078 2.454080 1.418289 5.771133 6.243938 2.817024 3.862667 0.000000 4.707539 8.240003 5.031039 4.358916 9.368321 5.147111 2.457127 2.839392 6.088399 6.885412 1.411173 3.794189 2.443488 0.000000 5.019009 8.566567 4.173316 5.138498 9.641065 4.846617 2.837381 2.459118 6.489298 7.141140 2.443733 4.334960 1.410383 1.413254 0.000000 2.988574 5.625697 1.399269 4.116697 6.520381 1.253679 2.547576 1.496853 4.162524 4.188007 3.831435 3.056303 2.513985 4.329270 3.814572 0.000000 4.904767 1.454309 7.112850 5.494720 1.446667 5.183210 6.849090 7.149674 3.723743 2.450321 8.036134 5.573013 8.544000 9.292495 9.516962 6.277344 0.000000 4.843786 6.532821 1.481725 6.366681 7.219329 2.721057 4.952942 3.756479 5.666350 5.341833 6.194705 5.324804 4.218657 6.480753 5.627534 2.434226 6.821534 0.000000 5.939034 2.989065 8.528773 5.515714 1.471449 6.293572 7.450846 8.042333 4.817897 3.728326 8.393789 6.096888 9.426568 9.721512 10.187718 7.437038 2.438391 8.443562 0.000000 2.130922 2.661229 6.101578 2.465634 4.554521 4.460514 4.053522 4.969870 1.103439 2.181800 4.844226 2.603652 6.302205 6.205325 6.827799 4.964115 4.053932 6.673718 4.635612 0.000000 2.061958 2.617510 5.434195 3.770900 4.921783 4.237745 4.439285 4.929272 1.100175 2.184611 5.461677 3.292732 6.219888 6.651432 6.972040 4.622845 3.965888 5.817071 5.418111 1.812326 0.000000 2.703777 2.135822 4.483643 4.018330 3.354299 2.718617 4.552726 4.605839 2.189462 1.108130 5.884022 3.559021 5.966800 6.996418 7.030374 3.668753 2.693613 4.404726 4.396538 3.105725 2.545823 0.000000 2.797621 2.135021 5.339365 2.888418 2.758379 3.138408 4.249833 4.726041 2.190992 1.104358 5.382496 2.997909 6.128559 6.643290 6.961319 4.167308 2.773079 5.544561 3.348233 2.511763 3.106877 1.797409 0.000000 3.774587 6.930101 5.804399 2.697200 8.113411 5.078500 2.164092 3.438567 4.833835 5.754849 1.094553 2.633218 3.911482 2.183326 3.441023 4.703674 8.082193 7.108640 8.204187 4.614624 5.524816 6.191452 5.452867 0.000000 5.014526 8.220488 2.405592 5.781995 9.165204 3.882209 3.437767 2.165687 6.435804 6.773457 3.909986 4.746326 1.093168 3.438813 2.180758 2.695642 8.960118 3.739353 9.997687 7.085379 6.806868 6.331796 6.705886 5.004353 0.000000 5.620495 9.116052 6.098868 5.041913 10.247073 6.218249 3.446066 3.934379 6.940292 7.807377 2.174709 4.652383 3.438135 1.095047 2.181541 5.423161 10.206565 7.555351 10.497079 6.935911 7.499850 7.995224 7.535162 2.515334 4.348738 0.000000 6.081557 9.637696 4.809365 6.214353 10.689069 5.772587 3.932356 3.448231 7.559763 8.206733 3.438226 5.429451 2.174060 2.180950 1.095002 4.684577 10.569083 6.219193 11.258058 7.909517 8.001455 8.048360 8.030992 4.350927 2.512925 2.518129 0.000000 5.711842 2.029821 8.085857 6.323026 2.122865 6.236956 7.780731 8.134436 4.396672 3.348261 8.927805 6.450140 9.533667 10.213398 10.483656 7.290743 1.108396 7.763083 2.673340 4.607337 4.457231 3.643144 3.764946 8.907796 9.961870 11.102278 11.542713 0.000000 5.012751 2.123718 6.580552 5.900399 2.026247 4.817927 6.896150 6.972712 4.035808 2.670792 8.183607 5.775425 8.317083 9.348837 9.407598 5.915513 1.107074 6.094504 3.340275 4.613232 4.189656 2.436264 3.076297 8.374178 8.604850 10.324958 10.420040 1.836073 0.000000 5.256438 6.631404 2.133064 6.464286 6.939840 2.683299 5.234177 4.085680 6.002111 5.444967 6.474683 5.560807 4.572646 6.785628 5.960524 2.714864 6.744282 1.103096 8.183786 6.959383 6.304286 4.522858 5.463719 7.364253 4.108041 7.852745 6.552489 7.736966 5.993406 0.000000 4.477662 5.744603 2.129628 6.228100 6.571481 2.724546 5.121860 4.127019 5.070153 4.688236 6.453344 5.206841 4.839929 6.926506 6.229765 2.737084 6.013334 1.102908 7.835601 6.134993 5.092617 3.672598 5.064160 7.270786 4.529885 8.015058 6.921642 6.888999 5.246561 1.797457 0.000000 5.741160 7.511507 2.057332 7.346123 8.247975 3.787302 5.740965 4.447888 6.606658 6.363416 6.888499 6.251263 4.623933 6.999539 5.991201 3.314318 7.791587 1.098795 9.500582 7.629320 6.654819 5.405144 6.621973 7.858558 3.931990 8.037923 6.424086 8.690389 7.014349 1.818278 1.815382 0.000000 6.696552 3.384872 9.393923 6.411611 2.136289 7.221043 8.377955 8.981857 5.439825 4.435765 9.317902 6.977333 10.382777 10.668444 11.152405 8.352324 2.716181 9.246797 1.110086 5.221808 5.876828 5.083435 4.258586 9.091106 10.948999 11.435592 12.231320 2.476068 3.663947 9.033137 8.555208 10.276061 0.000000 6.568665 3.965559 8.920926 5.861293 2.062435 6.627574 7.804993 8.385059 5.600087 4.469659 8.692357 6.535893 9.722911 9.981453 10.451429 7.799165 3.344844 8.832152 1.100442 5.396909 6.310435 5.080641 3.867597 8.495891 10.286363 10.727864 11.498695 3.660542 4.083159 8.448719 8.324471 9.902027 1.808074 0.000000 5.282860 2.718280 8.270059 4.673435 2.136961 6.042078 6.773746 7.518520 4.152650 3.340302 7.615945 5.361075 8.903415 8.980744 9.558193 7.092673 2.748623 8.370167 1.105614 3.776673 4.821992 4.221967 2.935033 7.333163 9.566617 9.702906 10.641181 3.055621 3.744174 8.200435 7.792720 9.440739 1.805763 1.806896 0.000000 0.5970156 0.1874208 0.1554400 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9218 LenP2D= 29139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.26D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -954.776395460412 -954.872494988729 -0.096099528318 -954.941976374036 -0.069481385307 -954.474635162318 0.467341211718 -955.064578882820 -0.589943720502 -955.102424103026 -0.037845220206 -955.104011627606 -0.001587524579 -955.104060581752 -0.000048954147 -955.104075151827 -0.000014570074 -955.104080289055 -0.000005137229 -955.104170527348 -0.000090238293 -955.104170584423 -0.000000057074 -955.104170774266 -0.000000189843 -955.104170870056 -0.000000095790 -955.104170894640 -0.000000024585 -955.104170895140 -0.000000000500 -955.104170895230 -0.000000000090 -955.104170895206 0.000000000023 -955.104170895 18 9.518569933512e+02 -5.170428737953e+03 1.796462466955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.78445114e-01 7.10871228e-01 9.43113940e-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 33 34 35 8 8 8 8 8 8 6 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 1 1 -0.009679547 0.013006483 0.013345387 -0.003469140 0.007861560 0.020221077 -0.014785311 0.000963230 0.011630116 0.016201856 -0.054544717 -0.042138900 0.006752088 0.004264764 -0.021984844 0.050276248 -0.007646781 -0.045608033 0.004744570 -0.009368618 -0.006134466 0.007494406 0.004544868 0.000095858 -0.000770199 -0.004113311 0.006913008 0.003127813 0.000192376 -0.003417687 -0.000850282 -0.009069261 -0.001998776 -0.019140845 0.042815689 0.030983254 -0.003666642 0.008747480 0.001071639 -0.007640934 -0.009304705 0.000863834 -0.009817112 0.006209543 -0.000034880 -0.045654541 0.000042896 0.033644429 -0.001097663 0.000052636 -0.001783517 -0.001559624 0.005263471 0.004488863 0.000288435 -0.004944219 -0.006947912 0.000975010 -0.000148176 -0.000226608 0.005840480 -0.001562048 -0.007774347 -0.000995586 -0.005786217 -0.000426183 -0.002480142 -0.002048710 -0.001221330 0.001224621 -0.000896747 0.000017473 0.000460385 0.000861958 -0.000210515 -0.002361999 -0.001775001 0.000362115 -0.002821306 0.001040782 -0.000195009 0.003805844 0.006842476 -0.001365245 -0.000957028 0.006752630 0.001697699 0.003545190 0.004115163 -0.003870674 0.006188176 0.000959512 0.000833410 0.004370021 0.005326378 0.001248443 0.008234858 0.001566462 0.007367768 0.005104099 -0.005360103 0.003722618 -0.000886201 -0.004861741 0.006831933 0.054544717 0.013611884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.125414226470 -955.125451794865 -0.000037568394 -955.125418847817 0.000032947048 -955.125413221535 0.000005626282 -955.125419777387 -0.000006555852 -955.125419986486 -0.000000209100 -955.125420012774 -0.000000026288 -955.125420024806 -0.000000012032 -955.125420024990 -0.000000000185 -955.125420025041 -0.000000000050 -955.125420025017 0.000000000024 -955.125420025 11 9.507399413653e+02 -5.096615004638e+03 1.760408011316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815087 -18.805977 -18.767175 -18.767081 -18.764630 -18.761790 -10.037853 -10.033345 -9.984392 -9.956844 -9.950956 -9.946030 -9.944756 -9.937472 -9.930111 -9.929661 -9.928745 -9.928419 -9.928245 -1.015934 -1.008209 -0.961185 -0.937285 -0.931591 -0.907244 -0.805192 -0.722544 -0.715061 -0.691906 -0.663874 -0.643199 -0.609032 -0.589288 -0.569788 -0.544174 -0.532425 -0.504906 -0.487698 -0.465367 -0.453694 -0.441028 -0.435880 -0.428738 -0.427518 -0.426042 -0.412522 -0.408390 -0.402527 -0.394249 -0.388849 -0.382096 -0.370652 -0.369335 -0.355835 -0.353873 -0.342042 -0.331902 -0.331338 -0.324511 -0.311998 -0.301419 -0.295164 -0.267360 -0.255915 -0.253164 -0.250987 -0.248133 -0.234601 -0.227563 -0.219493 -0.214332 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1.081567 1.096529 1.115685 1.123131 1.126115 1.130174 1.142894 1.162272 1.207114 1.222772 1.231326 1.243452 1.282389 1.300076 1.325396 1.455231 1.645302 1.651482 1.677339 1.699974 1.755117 1.810752 22.259267 22.446452 22.474421 22.496757 22.507512 22.538849 22.542985 22.560723 22.585915 22.604538 22.662958 22.684209 22.765182 41.495346 41.501936 41.507384 41.531486 41.537873 41.582766 29.116018 29.115577 29.117747 29.116589 29.118231 29.116929 15.955710 15.955637 15.960677 15.958496 15.958050 15.953201 15.952944 15.958398 15.958924 15.955611 15.954803 15.955042 15.954403 2.477582 2.491873 2.396543 2.817446 2.812732 2.671479 1.530042 1.640182 1.645822 1.682430 1.678907 1.697336 1.733723 1.617468 1.613375 1.672713 1.524470 1.697472 1.502005 1.530083 1.513016 1.371883 1.364089 1.362971 1.397072 1.512661 1.808720 1.677601 1.695095 1.512565 1.673596 1.461096 1.372015 1.322054 1.439244 1.569361 1.345976 1.459994 1.435189 1.519278 2.118903 2.069343 1.992332 2.247500 2.102204 1.803548 1.778855 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2.727340 2.652566 2.650972 2.622072 2.594018 2.704169 2.787403 2.670190 2.704362 2.711320 2.860474 2.912298 2.740512 3.112853 2.934577 3.130688 2.968218 2.765167 2.789478 2.912733 5.116321 5.214720 5.117626 5.244688 5.038899 5.390209 57.410587 57.387511 57.407404 57.392922 57.401916 57.397323 57.399595 57.404225 57.399768 57.382215 57.395420 57.397550 57.383374 105.849331 105.847595 105.848722 105.845991 105.845583 105.837925 9.507399413653D+02 PT8242.500S Fri Feb 2 20:11:46 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 32 33 34 35 O O O O O O C 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 H H -0.260595 -0.281168 -0.251059 -0.191479 -0.262651 -0.225215 0.182663 0.220595 -0.313854 -0.284684 -0.381714 0.109712 -0.336394 -0.221737 -0.223459 0.136399 -0.216322 -0.506858 -0.509103 0.231762 0.245134 0.283134 0.240843 0.263992 0.258943 0.240952 0.240031 0.200327 0.214334 0.240619 0.249574 0.234010 0.210450 0.235251 0.227567 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81509 -18.80598 -18.76718 -18.76708 -18.76463 -18.76179 -10.03785 -10.03334 -9.98439 -9.95684 -9.95096 -9.94603 -9.94476 -9.93747 -9.93011 -9.92966 -9.92875 -9.92842 -9.92824 -1.01593 -1.00821 -0.96118 -0.93728 -0.93159 -0.90724 -0.80519 -0.72254 -0.71506 -0.69191 -0.66387 -0.64320 -0.60903 -0.58929 -0.56979 -0.54417 -0.53242 -0.50491 -0.48770 -0.46537 -0.45369 -0.44103 -0.43588 -0.42874 -0.42752 -0.42604 -0.41252 -0.40839 -0.40253 -0.39425 -0.38885 -0.38210 -0.37065 -0.36933 -0.35583 -0.35387 -0.34204 -0.33190 -0.33134 -0.32451 -0.31200 -0.30142 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0.00840 0.00216 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85927 0.95110 0.90166 1.04630 1.23062 1.13754 0.25940 0.41716 0.32102 1.13240 0.85937 0.94564 0.90355 0.95099 1.23656 1.22310 0.16890 0.41952 0.44017 1.13241 0.85928 0.95130 0.89672 1.18978 0.98075 1.24302 0.40407 0.16868 0.45476 1.13254 0.85914 0.97585 0.86463 1.21770 1.03465 1.12126 0.37890 0.28774 0.36261 1.13242 0.85936 0.95000 0.89047 1.29932 1.05893 1.04916 0.46956 0.28744 0.26993 1.13253 0.85914 0.97391 0.87154 1.05117 1.29357 1.03172 0.21541 0.44711 0.36506 1.17434 0.81379 0.75448 0.47482 0.89343 0.92178 0.78903 -0.05780 -0.17622 0.20137 1.17434 0.81380 0.75293 0.48906 0.91355 0.89586 0.79782 -0.10467 -0.10336 0.21825 1.17443 0.81409 0.75109 0.62801 0.67153 0.96792 0.94308 0.04369 0.15397 0.16474 1.17440 0.81418 0.74959 0.60177 0.70791 0.94578 0.93598 -0.00427 0.16357 0.15667 1.17440 0.81399 0.75579 0.55939 0.91602 0.94786 0.74397 0.05148 0.18007 0.22627 1.17459 0.81378 0.80216 0.28245 0.88715 0.79367 0.76893 0.09244 0.12798 0.10311 1.17440 0.81399 0.75603 0.55842 0.90539 0.96068 0.74008 0.02807 0.16625 0.22427 1.17443 0.81413 0.75877 0.52529 0.92572 0.93207 0.74226 0.05544 0.05578 0.23441 1.17442 0.81414 0.75740 0.52598 0.94184 0.91380 0.74770 0.14681 -0.03903 0.23706 1.17460 0.81377 0.80103 0.27811 0.86715 0.83787 0.74352 0.08756 0.06901 0.15706 1.17456 0.81415 0.77023 0.55250 0.86271 0.90634 0.74462 0.14025 0.15278 0.08690 1.17437 0.81432 0.75210 0.67097 0.88549 0.76278 0.98057 0.14761 0.11077 0.20114 1.17437 0.81437 0.74903 0.66540 0.92509 0.74369 0.96010 0.18025 0.07981 0.20941 0.50890 0.24860 0.51409 0.25149 0.51241 0.27226 0.51253 0.23157 0.51175 0.22008 0.51160 0.21712 0.51459 0.24557 0.51472 0.24707 0.51597 0.28139 0.51661 0.27250 0.50932 0.24596 0.50984 0.24814 0.51300 0.25196 0.51233 0.28640 0.51413 0.25104 0.51147 0.25280 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 33 34 35 O O O O O O C 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 H H -0.256477 -0.280195 -0.280762 -0.235016 -0.266605 -0.241170 0.210983 0.152425 -0.312549 -0.245590 -0.369223 0.153726 -0.327576 -0.218295 -0.220112 0.170317 -0.205044 -0.500114 -0.501520 0.242496 0.234428 0.215336 0.255899 0.268167 0.271278 0.239846 0.238211 0.202640 0.210893 0.244721 0.242020 0.235042 0.201264 0.234824 0.235731 0.00000 -8.74384253e-01 7.33594263e-01 4.62832819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2225 1.8646 1.1764 3.1305 -89.4665 -97.2609 -115.5640 -0.7679 5.4363 1.8297 11.2973 3.5029 -14.8002 -0.7679 5.4363 1.8297 -68.0760 55.7236 -45.4107 -34.6807 -46.0937 -22.4922 -8.6552 -1.8026 -6.1460 17.8159 -5713.7032 -1608.4511 -479.7146 37.1073 23.5409 147.2866 -23.5183 -105.5209 -33.6049 -1308.8102 -1252.6427 -398.9522 87.9175 -19.8446 27.2391 0 -955.12542 5.453E-9 4.704E-6 8.3992695,2.6043349,-11.0036044,-0.5709034,4.0417643,1.3603256 C01 [X(C13H16O6)] -0.8743843 0.7335943 0.4628328 @ -0.000011303 -0.000007587 -0.000002508 0.000002692 0.000001966 0.000001842 -0.000000248 0.000007553 0.000003700 0.000007756 -0.000011584 -0.000010150 0.000002403 0.000003288 0.000000957 -0.000011186 0.000000925 0.000004271 0.000004238 -0.000001202 -0.000001431 -0.000004245 0.000002287 0.000000133 0.000010441 -0.000000552 -0.000001288 -0.000000766 -0.000001578 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AuxInfo=1/0/N:19,18,15,14,13,11,10,9,17,8,7,16,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:35OOOO1OO1C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s7;s1s4s7;s8;s11;s13s14;s3s6s8;s2s5;s3;s5;s9;s9;s10;s10;s11;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000249923 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:19,18,15,14,13,11,10,9,17,8,7,16,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:35OOOO1OO1C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s7;s1s4s7;s8;s11;s13s14;s3s6s8;s2s5;s3;s5;s9;s9;s10;s10;s11;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23585.inp" -scrdir="/scratch/" chk=000249923-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 000249923 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 16 16 16 16 16 16 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000118 0.000032 0.100990 0.029316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.607080e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1430.3416175890 222 520 222 71 71 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 35 35 35 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 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,15,14,13,11,10,9,17,8,7,16,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:35OOOO1OO1C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s7;s1s4s7;s8;s11;s13s14;s3s6s8;s2s5;s3;s5;s9;s9;s10;s10;s11;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.713243 0.000000 4.068009 6.554811 0.000000 2.336406 4.426886 5.475732 0.000000 5.410087 2.432721 7.476758 5.448294 0.000000 2.837856 4.687327 2.327140 3.796078 5.325877 0.000000 2.392204 5.826696 3.696501 2.440975 6.993118 3.021144 0.000000 2.977794 6.285757 2.392241 3.657077 7.345647 2.454252 1.425819 0.000000 1.488601 2.378473 5.195926 2.774488 4.389569 3.645847 3.772343 4.405950 0.000000 2.475037 1.476677 5.205953 3.345211 3.006739 3.271684 4.441062 4.831238 1.532791 0.000000 3.527557 6.945423 4.835495 2.968177 8.112018 4.392464 1.415623 2.454487 4.813233 5.640033 0.000000 1.392860 4.469331 4.351792 1.253575 5.746135 2.964794 1.501905 2.587524 2.449285 3.177328 2.478576 0.000000 4.307962 7.696072 2.769442 4.852233 8.721142 3.643078 2.454080 1.418290 5.771133 6.243938 2.817024 3.862667 0.000000 4.707538 8.240002 5.031039 4.358917 9.368321 5.147111 2.457127 2.839393 6.088399 6.885412 1.411173 3.794189 2.443488 0.000000 5.019009 8.566566 4.173316 5.138498 9.641065 4.846617 2.837381 2.459118 6.489298 7.141140 2.443732 4.334960 1.410382 1.413254 0.000000 2.988574 5.625697 1.399269 4.116697 6.520381 1.253679 2.547576 1.496853 4.162525 4.188007 3.831436 3.056303 2.513985 4.329270 3.814572 0.000000 4.904767 1.454309 7.112850 5.494719 1.446668 5.183210 6.849091 7.149673 3.723743 2.450321 8.036135 5.573013 8.544000 9.292495 9.516961 6.277344 0.000000 4.843785 6.532821 1.481725 6.366681 7.219329 2.721057 4.952943 3.756479 5.666350 5.341833 6.194705 5.324804 4.218658 6.480753 5.627533 2.434226 6.821534 0.000000 5.939034 2.989064 8.528773 5.515713 1.471449 6.293572 7.450846 8.042332 4.817897 3.728326 8.393789 6.096887 9.426568 9.721511 10.187718 7.437038 2.438391 8.443561 0.000000 2.130923 2.661229 6.101578 2.465633 4.554521 4.460514 4.053522 4.969869 1.103439 2.181800 4.844226 2.603652 6.302204 6.205325 6.827799 4.964114 4.053933 6.673718 4.635611 0.000000 2.061959 2.617510 5.434195 3.770900 4.921783 4.237745 4.439285 4.929272 1.100175 2.184610 5.461678 3.292732 6.219889 6.651432 6.972040 4.622844 3.965888 5.817071 5.418110 1.812327 0.000000 2.703778 2.135822 4.483644 4.018330 3.354299 2.718617 4.552727 4.605839 2.189463 1.108130 5.884023 3.559021 5.966801 6.996419 7.030375 3.668754 2.693613 4.404726 4.396537 3.105726 2.545823 0.000000 2.797621 2.135020 5.339366 2.888418 2.758378 3.138408 4.249834 4.726041 2.190992 1.104359 5.382497 2.997910 6.128559 6.643291 6.961319 4.167308 2.773079 5.544560 3.348232 2.511763 3.106877 1.797409 0.000000 3.774587 6.930101 5.804400 2.697201 8.113411 5.078500 2.164092 3.438567 4.833835 5.754850 1.094553 2.633218 3.911482 2.183326 3.441023 4.703674 8.082193 7.108640 8.204186 4.614624 5.524816 6.191452 5.452867 0.000000 5.014525 8.220487 2.405592 5.781995 9.165204 3.882209 3.437767 2.165687 6.435804 6.773457 3.909986 4.746326 1.093167 3.438813 2.180757 2.695641 8.960118 3.739353 9.997686 7.085379 6.806867 6.331796 6.705886 5.004352 0.000000 5.620494 9.116051 6.098868 5.041913 10.247073 6.218249 3.446065 3.934379 6.940292 7.807377 2.174708 4.652382 3.438134 1.095047 2.181541 5.423160 10.206565 7.555350 10.497078 6.935910 7.499850 7.995224 7.535162 2.515333 4.348737 0.000000 6.081556 9.637695 4.809365 6.214353 10.689069 5.772587 3.932355 3.448231 7.559763 8.206733 3.438226 5.429451 2.174060 2.180950 1.095002 4.684577 10.569083 6.219194 11.258058 7.909516 8.001455 8.048360 8.030992 4.350926 2.512925 2.518129 0.000000 5.711842 2.029822 8.085857 6.323025 2.122865 6.236955 7.780731 8.134435 4.396671 3.348260 8.927806 6.450140 9.533667 10.213397 10.483656 7.290742 1.108396 7.763082 2.673341 4.607338 4.457231 3.643144 3.764945 8.907796 9.961869 11.102277 11.542712 0.000000 5.012750 2.123718 6.580552 5.900399 2.026248 4.817927 6.896150 6.972712 4.035808 2.670792 8.183607 5.775424 8.317083 9.348837 9.407597 5.915513 1.107074 6.094504 3.340275 4.613232 4.189655 2.436263 3.076297 8.374178 8.604850 10.324957 10.420040 1.836073 0.000000 5.256438 6.631403 2.133064 6.464285 6.939840 2.683298 5.234176 4.085679 6.002110 5.444966 6.474683 5.560807 4.572646 6.785627 5.960524 2.714863 6.744282 1.103095 8.183785 6.959382 6.304285 4.522858 5.463718 7.364253 4.108041 7.852744 6.552489 7.736965 5.993406 0.000000 4.477662 5.744603 2.129628 6.228100 6.571481 2.724546 5.121861 4.127018 5.070153 4.688236 6.453345 5.206841 4.839928 6.926506 6.229764 2.737084 6.013334 1.102907 7.835601 6.134993 5.092617 3.672599 5.064160 7.270786 4.529885 8.015058 6.921642 6.888999 5.246561 1.797457 0.000000 5.741159 7.511507 2.057331 7.346122 8.247974 3.787301 5.740964 4.447887 6.606657 6.363415 6.888499 6.251262 4.623933 6.999538 5.991200 3.314318 7.791587 1.098795 9.500581 7.629320 6.654819 5.405144 6.621972 7.858558 3.931990 8.037923 6.424086 8.690388 7.014349 1.818278 1.815382 0.000000 6.696553 3.384873 9.393924 6.411611 2.136289 7.221043 8.377955 8.981857 5.439825 4.435765 9.317903 6.977333 10.382777 10.668444 11.152406 8.352325 2.716182 9.246798 1.110086 5.221808 5.876828 5.083435 4.258587 9.091107 10.948999 11.435592 12.231320 2.476069 3.663948 9.033137 8.555209 10.276061 0.000000 6.568665 3.965559 8.920926 5.861292 2.062434 6.627573 7.804993 8.385058 5.600087 4.469659 8.692357 6.535892 9.722911 9.981453 10.451428 7.799165 3.344844 8.832151 1.100442 5.396909 6.310435 5.080640 3.867597 8.495891 10.286362 10.727864 11.498695 3.660543 4.083159 8.448718 8.324471 9.902026 1.808074 0.000000 5.282860 2.718280 8.270059 4.673434 2.136960 6.042078 6.773747 7.518519 4.152649 3.340303 7.615945 5.361075 8.903415 8.980744 9.558192 7.092673 2.748623 8.370167 1.105614 3.776673 4.821992 4.221967 2.935033 7.333163 9.566617 9.702905 10.641181 3.055621 3.744174 8.200434 7.792721 9.440739 1.805763 1.806896 0.000000 C13H16O6 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 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,15,14,13,11,10,9,17,8,7,16,12,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:35OOOO1OO1C3C3CCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s2s9;s7;s1s4s7;s8;s11;s13s14;s3s6s8;s2s5;s3;s5;s9;s9;s10;s10;s11;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5970156 0.1874208 0.1554400 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= 10731 NPrTT= 55062 LenC2= 9218 LenP2D= 29139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.26D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -954.799065417230 -954.880231697788 -0.081166280558 -954.929200315083 -0.048968617295 -954.487697061883 0.441503253201 -955.095892454680 -0.608195392797 -955.122444917533 -0.026552462853 -955.125234142732 -0.002789225199 -955.125348772586 -0.000114629855 -955.125403870277 -0.000055097690 -955.125411706222 -0.000007835946 -955.125422006310 -0.000010300088 -955.125421773920 0.000000232390 -955.125422202448 -0.000000428527 -955.125422234255 -0.000000031807 -955.125422274288 -0.000000040034 -955.125422274746 -0.000000000457 -955.125422274798 -0.000000000052 -955.125422274811 -0.000000000012 -955.125422275 18 9.507399509760e+02 -5.096615070778e+03 1.760408079939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922967. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.49D+02 6.70D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.83D+02 2.35D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 8.33D-01 7.80D-02. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.66D-04 1.32D-03. 72 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.60D-08 1.87D-05. 9 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 4.18D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.15D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 503 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.209 9.372 175.711 4.952 6.897 101.142 357.578 -0.655 325.460 -1.734 23.561 173.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2378.800S Fri Feb 2 20:21:50 2018 -18.81509 -18.80597 -18.76716 -18.76709 -18.76463 -18.76179 -10.03786 -10.03334 -9.98439 -9.95684 -9.95095 -9.94603 -9.94475 -9.93747 -9.93011 -9.92966 -9.92875 -9.92842 -9.92824 -1.01594 -1.00821 -0.96118 -0.93729 -0.93159 -0.90724 -0.80519 -0.72254 -0.71506 -0.69190 -0.66387 -0.64320 -0.60903 -0.58929 -0.56979 -0.54417 -0.53243 -0.50491 -0.48770 -0.46537 -0.45369 -0.44103 -0.43588 -0.42874 -0.42752 -0.42604 -0.41252 -0.40839 -0.40253 -0.39425 -0.38885 -0.38210 -0.37065 -0.36933 -0.35583 -0.35387 -0.34204 -0.33190 -0.33134 -0.32451 -0.31200 -0.30142 -0.29516 -0.26736 -0.25591 -0.25316 -0.25099 -0.24813 -0.23461 -0.22756 -0.21949 -0.21433 -0.10006 -0.07120 -0.02786 -0.01162 0.03115 0.03743 0.06049 0.08264 0.08587 0.09460 0.10308 0.10848 0.11438 0.12159 0.12504 0.12956 0.13679 0.14435 0.14814 0.15270 0.15455 0.15730 0.16684 0.17510 0.17899 0.18658 0.19026 0.19031 0.19957 0.20388 0.21225 0.22169 0.22903 0.23939 0.24067 0.24509 0.25450 0.25787 0.26099 0.26375 0.27622 0.28234 0.28740 0.29011 0.30209 0.30573 0.30997 0.31905 0.32204 0.33360 0.33616 0.33964 0.35405 0.35625 0.36582 0.36862 0.37164 0.38155 0.39594 0.39643 0.40092 0.40656 0.42005 0.42674 0.43930 0.44550 0.45681 0.46174 0.47888 0.49393 0.51932 0.52779 0.54623 0.55757 0.59520 0.60786 0.61516 0.64470 0.65273 0.66368 0.68605 0.70387 0.71780 0.73032 0.73699 0.75424 0.76924 0.80410 0.81242 0.82168 0.83344 0.85017 0.86686 0.86932 0.87742 0.89448 0.90028 0.91409 0.93416 0.93843 0.95209 0.96259 0.98486 0.99412 1.01171 1.02583 1.03895 1.04672 1.05138 1.06566 1.08157 1.09653 1.11569 1.12313 1.12612 1.13019 1.14290 1.16227 1.20711 1.22277 1.23132 1.24346 1.28240 1.30009 1.32540 1.45524 1.64528 1.65148 1.67734 1.69997 1.75511 1.81075 22.25927 22.44646 22.47442 22.49675 22.50751 22.53885 22.54298 22.56072 22.58592 22.60454 22.66296 22.68421 22.76518 41.49534 41.50194 41.50739 41.53149 41.53788 41.58276 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 33 34 35 O O O O O O C 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 H H -0.256489 -0.280233 -0.280713 -0.235016 -0.266614 -0.241098 0.211086 0.152369 -0.312565 -0.245568 -0.369283 0.153736 -0.327470 -0.218251 -0.220186 0.170157 -0.204983 -0.500088 -0.501546 0.242488 0.234421 0.215344 0.255906 0.268177 0.271239 0.239824 0.238238 0.202616 0.210890 0.244715 0.242025 0.235040 0.201263 0.234838 0.235732 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 19 O O O O O O C C C C C C C C C C C C C -0.256489 -0.280233 -0.280713 -0.235016 -0.266614 -0.241098 0.211086 0.152369 0.164344 0.225681 -0.101106 0.153736 -0.056231 0.021574 0.018052 0.170157 0.208523 0.221692 0.170286 0.00000 -9.16454338e-01 6.90896120e-01 4.46823102e-01 2.13208774e+02 9.37199400e+00 1.75710727e+02 4.95166382e+00 6.89726041e+00 1.01141984e+02 -7.1448 -3.9319 -0.0010 -0.0008 -0.0005 3.4453 8.5280 22.3343 27.2764 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 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|A|A|A|A|A|A|A|A|A 7.4218 22.2482 27.2597 38.7283 52.7586 83.9441 85.2376 93.3252 104.5753 109.1655 133.6150 138.1270 155.7553 184.8386 213.0999 240.4021 257.7094 273.7097 298.5004 321.1162 351.7244 361.1630 415.6159 424.7665 458.5150 517.6536 541.9726 580.2330 640.7148 670.9517 675.0628 702.9832 751.5214 775.5804 787.3174 790.5151 824.6692 846.0471 874.7717 901.6862 918.1058 929.7102 976.8599 982.4335 1004.3716 1030.6958 1042.7558 1049.5098 1067.6219 1085.2557 1104.6882 1112.1872 1112.8127 1118.0727 1122.4513 1147.9404 1166.4796 1177.8796 1198.7747 1233.4638 1249.9470 1258.2182 1273.1407 1278.7588 1325.3276 1366.7983 1380.9847 1388.7427 1421.2473 1427.4368 1429.9443 1442.0391 1451.0230 1454.4832 1460.1953 1463.1165 1475.7065 1477.3972 1486.8989 1578.6285 1602.5344 1622.8641 1626.9298 2951.0123 2969.4093 2989.8990 3004.2954 3043.1701 3047.8758 3048.8270 3064.2111 3106.0407 3118.9512 3129.4889 3139.1150 3149.9704 3153.9141 3168.4411 3181.2415 4.4524 3.8944 5.8722 4.9530 3.9356 1.8174 2.1355 2.6313 2.0944 2.8006 4.0904 1.9656 3.4594 3.4373 4.8636 4.7151 4.8990 4.4032 4.6370 4.0257 8.7113 6.2110 3.0933 2.4744 5.0053 5.2281 5.0268 5.6782 6.2540 5.9261 5.9388 4.0312 3.9802 5.1888 1.5793 3.2510 1.4153 5.2727 5.7808 1.4930 7.1557 5.9495 1.4125 5.5711 1.3566 4.1307 4.8042 4.6389 2.9729 3.1639 1.9820 1.2785 1.2774 1.6424 1.8135 1.4833 1.5605 1.0620 1.2111 3.7256 3.0599 1.1195 1.1195 1.5367 1.2721 1.1482 10.6762 1.3594 1.2379 1.1345 2.0161 1.0920 1.0504 1.0544 1.1098 1.0516 1.1198 2.2559 1.0812 7.2062 6.4173 10.4350 10.0868 1.0364 1.0529 1.0595 1.0296 1.0588 1.1004 1.1101 1.1041 1.1045 1.1007 1.1078 1.0863 1.1047 1.0912 1.0966 1.0978 0.0001 0.0011 0.0026 0.0044 0.0065 0.0075 0.0091 0.0135 0.0135 0.0197 0.0430 0.0221 0.0494 0.0692 0.1301 0.1606 0.1917 0.1944 0.2434 0.2446 0.6349 0.4773 0.3148 0.2630 0.6200 0.8254 0.8700 1.1263 1.5126 1.5718 1.5946 1.1738 1.3245 1.8389 0.5768 1.1970 0.5671 2.2237 2.6063 0.7152 3.5538 3.0299 0.7942 3.1681 0.8063 2.5855 3.0778 3.0105 1.9965 2.1955 1.4250 0.9318 0.9320 1.2096 1.3462 1.1517 1.2510 0.8681 1.0255 3.3396 2.8167 1.0442 1.0691 1.4805 1.3165 1.2638 11.9962 1.5447 1.4732 1.3620 2.4289 1.3379 1.3031 1.3143 1.3942 1.3264 1.4367 2.9012 1.4084 10.5808 9.7099 16.1923 15.7304 5.3177 5.4697 5.5805 5.4752 5.7770 6.0227 6.0797 6.1081 6.2781 6.3087 6.3925 6.3071 6.4581 6.3953 6.4859 6.5457 0.0938 0.9381 0.7979 0.0935 1.1955 0.1945 2.2688 1.0035 3.2822 1.4058 3.7158 0.2473 3.3665 14.2645 0.5561 12.6158 2.9495 9.0038 14.1115 19.9963 6.8259 3.0457 0.4628 5.5032 8.1072 1.5770 10.4399 4.7129 4.2301 5.4572 2.0352 66.0696 16.0917 10.2348 40.5783 4.3331 1.5768 37.8374 28.6810 3.9466 11.9765 0.9533 6.2651 346.9183 1.4401 129.6921 84.0700 103.8390 79.8575 157.0859 13.3198 1.3885 0.4005 7.0216 23.1395 46.5258 4.6365 0.2196 14.3381 134.0195 280.1845 0.0610 3.8725 28.1115 15.8871 14.2022 8.7519 0.7996 30.5112 7.1916 1.7509 1.3550 14.5366 11.2771 13.4995 16.0109 9.4936 18.6158 4.1616 23.3815 37.8776 201.4112 131.0558 67.8281 99.2617 29.2838 33.5515 31.2113 55.6312 33.8068 14.2164 24.3640 26.0444 13.7391 1.9705 16.4070 9.1461 11.9968 11.2042 8 8 8 8 8 8 6 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 1 1 0.00 -0.07 0.02 0.00 -0.12 0.02 0.06 0.01 -0.12 -0.04 -0.02 -0.03 -0.03 0.21 0.07 0.05 -0.08 -0.01 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 -0.10 0.01 0.00 -0.05 0.06 -0.05 0.01 0.06 -0.02 -0.03 0.00 0.01 0.03 0.02 -0.04 0.04 0.08 -0.02 0.05 0.06 0.04 -0.03 -0.04 0.00 -0.02 0.14 0.10 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