Gaussian 09 GINC-KIMIK2080 CBGUSER 000255161 EM64L-G09RevD.01 13-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 206.19949999999994 0 1 AuxInfo=1/0/N:9,15,6,8,5,13,11,14,12,4,10,7,3,2,1/CRV:6.3,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:30SO1N1CCCC3CCC3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s1s7;s10;s1;s11s12;s3s8;s12;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12216.inp" -scrdir="/scratch/" chk=000255161.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255161 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 11 11 12 12 13 15 15 15 10 12 7 14 5 6 7 16 8 17 18 9 19 20 10 14 21 22 23 24 25 11 13 26 13 15 27 28 29 30 1.7372 1.7449 1.2144 1.1556 1.5382 1.5426 1.5323 1.1161 1.5375 1.1127 1.1081 1.5247 1.1085 1.1107 1.4648 1.453 1.1181 1.1148 1.0973 1.0977 1.0954 1.3694 1.435 1.0833 1.3704 1.4686 1.0807 1.1032 1.1032 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 7 4 4 4 8 8 17 4 4 4 9 9 19 2 2 4 5 5 5 14 14 21 6 6 6 23 23 24 1 1 7 10 10 13 1 1 13 11 11 12 12 12 12 28 28 29 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 12 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 4 10 10 14 21 22 21 22 22 23 24 25 24 25 25 7 11 11 13 26 26 13 15 15 12 27 27 28 29 30 29 30 30 92.6821 110.5315 109.5635 108.9822 108.5481 108.8472 110.3609 111.709 109.573 109.7199 109.5617 110.0236 106.0961 112.4804 109.3227 109.5302 109.5989 109.9699 105.7124 121.8898 120.3841 117.7249 111.1095 109.9627 110.7442 109.5488 109.5731 105.7596 110.8952 111.9339 112.0602 106.9354 107.2188 107.5244 117.0712 110.4778 132.4491 113.3317 124.8782 121.7897 110.2225 119.939 129.8385 113.2849 122.0223 124.6928 112.0667 112.0649 112.1702 106.8143 106.6691 106.6725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 3 3 14 14 8 8 18 18 -1 -2 180.0618 estimate D2E/DX2|estimate D2E/DX2 180.2655 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 10 10 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 6 6 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 4 4 1 1 7 7 10 10 26 26 1 1 15 15 1 1 1 13 13 13 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 11 13 15 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 2 10 2 10 2 10 14 21 22 14 21 22 14 21 22 23 24 25 23 24 25 23 24 25 1 11 1 11 13 26 13 26 12 27 12 27 11 27 11 27 28 29 30 28 29 30 -179.8587 -0.2902 0.2568 -179.7957 174.2693 -64.127 51.9787 -66.1547 55.4489 171.5546 54.6906 176.2942 -67.6001 -170.0541 -48.063 67.3329 69.7595 -168.2493 -52.8535 -50.394 71.5972 -173.007 -44.4324 135.16 76.3539 -104.0536 -164.4385 15.1539 -172.469 66.0754 -50.4485 65.9209 -55.5348 -172.0587 -50.3527 -171.8083 71.6678 -178.9892 -59.6578 61.2354 59.1763 178.5078 -60.5991 -56.6242 62.7073 -176.3995 2.9638 -176.4884 -176.635 3.9128 0.2507 -179.5241 179.73 -0.0448 -0.059 179.9492 179.7237 -0.2682 -0.1605 179.8311 179.8986 -0.1098 -59.9525 60.1218 -179.9138 119.9834 -119.9423 0.0222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7023 LenP2D= 22898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.19D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00225 0.00273 0.00280 0.00424 0.00982 0.01181 0.01588 0.01728 0.02003 0.02154 0.02189 0.03281 0.03427 0.03520 0.03779 0.04275 0.04630 0.04700 0.04742 0.04795 0.05406 0.05519 0.05572 0.05806 0.06246 0.07361 0.07521 0.08131 0.08225 0.08564 0.11983 0.12356 0.14325 0.15035 0.15866 0.16001 0.16002 0.16010 0.16013 0.16042 0.16062 0.16169 0.16329 0.17280 0.21314 0.22089 0.22695 0.23040 0.23237 0.24405 0.24696 0.24998 0.25170 0.26956 0.28410 0.28689 0.28761 0.29550 0.30530 0.31231 0.31774 0.32108 0.32261 0.32397 0.32577 0.32805 0.33308 0.33336 0.33350 0.33461 0.33994 0.34128 0.34225 0.35591 0.35650 0.35926 0.36062 0.37874 0.39250 0.47822 0.50124 0.84655 1.26692 RFO step: Lambda=-1.49485865D-08. 1 2 3 0.00222043 0.00000154 0.00000000 0.00000061 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D65 D66 D67 D68 3.43676 3.40609 2.40786 2.25545 2.93381 2.94792 2.91369 2.09283 2.93860 2.08765 2.08971 2.91614 2.09377 2.09183 2.76936 2.78302 2.09124 2.09379 2.08794 2.08810 2.09148 2.64443 2.70714 2.06438 2.63646 2.83876 2.06531 2.08972 2.08964 2.08477 1.57690 1.91903 1.91591 1.90360 1.90734 1.89347 1.92437 1.96551 1.89828 1.90068 1.90581 1.90998 1.88175 1.99147 1.88441 1.88332 1.91202 1.91952 1.86884 2.08342 2.11136 2.08839 1.96387 1.91904 1.92450 1.89417 1.89127 1.86814 1.93043 1.94820 1.94366 1.87864 1.87913 1.88087 2.06380 1.92822 2.29116 1.99011 2.14603 2.14703 1.94100 2.10010 2.24209 1.98855 2.15804 2.13660 1.94987 1.94980 1.92216 1.87161 1.88388 1.88374 3.12822 3.14121 -3.13955 -0.00104 0.00104 -3.13949 3.09339 -1.07487 0.97152 -1.09097 1.02395 3.07035 1.01918 3.13410 -1.10269 -3.03222 -0.90224 1.11218 1.14696 -3.00624 -0.99182 -0.95180 1.17819 -3.09058 -0.91059 2.23799 1.19532 -1.93928 -3.00816 0.14043 -3.04016 1.12947 -0.92644 1.13241 -0.98116 -3.03706 -0.92358 -3.03714 1.19013 3.10656 -1.08538 1.01771 0.99183 3.08307 -1.09703 -1.05774 1.03351 3.13659 -0.00356 -3.14132 3.13092 -0.00683 0.00081 -3.13617 3.13879 0.00181 -0.00002 3.14103 3.13696 -0.00518 -0.00079 3.14134 3.13962 -0.00143 -1.05004 1.04661 3.13976 2.09283 -2.09372 -0.00056 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 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-0.00009 3.43678 3.40616 2.40782 2.25545 2.93387 2.94773 2.91381 2.09285 2.93859 2.08765 2.08973 2.91614 2.09378 2.09183 2.76938 2.78307 2.09125 2.09378 2.08792 2.08810 2.09148 2.64444 2.70714 2.06438 2.63648 2.83880 2.06531 2.08971 2.08963 2.08476 1.57689 1.91911 1.91564 1.90356 1.90743 1.89359 1.92439 1.96546 1.89819 1.90073 1.90586 1.90999 1.88176 1.99134 1.88451 1.88341 1.91202 1.91948 1.86883 2.08335 2.11141 2.08840 1.96388 1.91915 1.92446 1.89416 1.89123 1.86811 1.93041 1.94817 1.94364 1.87864 1.87914 1.88093 2.06381 1.92824 2.29113 1.99009 2.14603 2.14705 1.94098 2.10013 2.24207 1.98858 2.15806 2.13655 1.94989 1.94976 1.92213 1.87163 1.88390 1.88376 3.12832 3.14073 -3.13953 -0.00125 0.00109 -3.13938 3.09314 -1.07513 0.97126 -1.09122 1.02369 3.07008 1.01876 3.13366 -1.10313 -3.03235 -0.90239 1.11211 1.14705 -3.00617 -0.99167 -0.95185 1.17811 -3.09057 -0.91265 2.23567 1.19325 -1.94161 -3.01001 0.13832 -3.04065 1.12891 -0.92700 1.13201 -0.98161 -3.03753 -0.92403 -3.03766 1.18961 3.10711 -1.08487 1.01826 0.99233 3.08354 -1.09652 -1.05719 1.03402 3.13714 -0.00299 -3.14046 3.13175 -0.00571 0.00113 -3.13609 3.13884 0.00163 -0.00031 3.14093 3.13690 -0.00504 -0.00067 3.14127 3.13968 -0.00156 -1.05018 1.04647 3.13961 2.09275 -2.09378 -0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.007955 0.002221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.086917e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 11 11 12 12 13 15 15 15 10 12 7 14 5 6 7 16 8 17 18 9 19 20 10 14 21 22 23 24 25 11 13 26 13 15 27 28 29 30 1.8187 1.8024 1.2742 1.1935 1.5525 1.56 1.5419 1.1075 1.555 1.1047 1.1058 1.5432 1.108 1.1069 1.4655 1.4727 1.1066 1.108 1.1049 1.105 1.1068 1.3994 1.4326 1.0924 1.3952 1.5022 1.0929 1.1058 1.1058 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 5 6 6 7 4 4 4 8 8 17 4 4 4 9 9 19 2 2 4 5 5 5 14 14 21 6 6 6 23 23 24 1 1 7 10 10 13 1 1 13 11 11 12 12 12 12 28 28 29 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 12 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 4 10 10 14 21 22 21 22 22 23 24 25 24 25 25 7 11 11 13 26 26 13 15 15 12 27 27 28 29 30 29 30 30 90.3497 109.9521 109.7734 109.0683 109.2826 108.4879 110.2586 112.6152 108.7632 108.9008 109.1947 109.4336 107.8165 114.1026 107.9687 107.9063 109.551 109.9802 107.0765 119.3711 120.9719 119.6558 112.5217 109.9529 110.266 108.528 108.3619 107.0365 110.6054 111.6239 111.3632 107.6384 107.666 107.766 118.2472 110.4787 131.2739 114.0251 122.9587 123.0157 111.2111 120.3266 128.4623 113.9355 123.6465 122.418 111.7191 111.7152 110.1317 107.2356 107.9385 107.9302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 3 14 8 18 -1 179.2339 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 12 12 10 10 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 6 6 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 4 4 1 1 7 7 10 10 26 26 1 1 15 15 1 1 1 13 13 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 7 11 13 15 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 2 10 2 10 2 10 14 21 22 14 21 22 14 21 22 23 24 25 23 24 25 23 24 25 1 11 1 11 13 26 13 26 12 27 12 27 11 27 11 27 28 29 30 28 29 -179.883 -0.0596 0.0593 -179.8795 177.2382 -61.5857 55.6642 -62.5079 58.6682 175.9181 58.3946 179.5707 -63.1794 -173.7333 -51.6943 63.7232 65.7161 -172.2448 -56.8273 -54.534 67.505 -177.0775 -52.1731 128.2277 68.4865 -111.1126 -172.3548 8.046 -174.1881 64.7136 -53.0812 64.8823 -56.216 -174.0108 -52.9173 -174.0156 68.1896 177.993 -62.1875 58.3103 56.8274 176.6469 -62.8553 -60.6039 59.2156 179.7133 -0.2042 -179.9841 179.3885 -0.3915 0.0464 -179.6894 179.8395 0.1037 -0.0011 179.9676 179.7345 -0.2968 -0.0453 179.9855 179.8872 -0.0819 -60.1627 59.9661 179.8952 119.9101 -119.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.19949999999994 AuxInfo=1/0/N:9,15,6,8,5,13,11,14,12,4,10,7,3,2,1/CRV:6.3,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:30SO1N1CCCC3CCC3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s1s7;s10;s1;s11s12;s3s8;s12;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.913453 0.000000 7.523538 5.571439 0.000000 4.151191 2.406039 4.913763 0.000000 5.109551 2.874059 3.473575 1.538226 0.000000 4.965138 3.096881 5.964181 1.542622 2.531852 0.000000 2.734863 1.214404 5.524041 1.532346 2.508540 2.496325 0.000000 5.112055 3.412950 2.608617 2.545519 1.537503 3.904581 3.053244 0.000000 4.892448 3.849120 7.331864 2.550076 3.893622 1.524655 3.083353 5.079909 0.000000 1.737199 2.328036 6.499492 2.565551 3.727455 3.472080 1.464767 3.923427 3.474812 0.000000 2.560819 3.640264 7.102002 3.122194 4.401181 3.935250 2.593963 4.511656 3.572609 1.369443 0.000000 1.744851 4.464435 8.557181 5.052843 6.179528 5.844393 3.932315 6.071749 5.424282 2.519137 2.343550 0.000000 2.564323 4.639129 8.251211 4.532368 5.762619 5.298871 3.783731 5.708247 4.759012 2.343351 1.435021 1.370445 0.000000 6.435836 4.556171 1.155637 3.825747 2.466621 4.988014 4.409166 1.452985 6.299892 5.354137 5.952763 7.445784 7.119170 0.000000 2.785515 5.687778 9.792104 6.503590 7.586042 7.268296 5.311189 7.390152 6.783305 3.949249 3.777302 1.468609 2.571699 8.713439 0.000000 4.348966 3.286618 5.149971 1.116110 2.174563 2.176644 2.187212 2.740877 2.717365 2.632113 2.678171 4.878578 4.096570 4.052578 6.342366 0.000000 5.258159 2.587435 3.616245 2.179716 1.112742 2.806560 2.709841 2.178937 4.260623 4.116050 5.036097 6.564772 6.345247 2.774576 7.915485 3.097236 0.000000 6.120460 3.896018 3.455084 2.178177 1.108147 2.708639 3.469084 2.181440 4.090884 4.628619 5.114870 7.081539 6.520940 2.659914 8.517533 2.557233 1.774803 0.000000 6.011531 4.030180 5.821442 2.177190 2.674391 1.108520 3.453315 4.103771 2.165001 4.447601 4.770340 6.826979 6.167535 4.965002 8.270913 2.581687 3.025912 2.376963 0.000000 5.069992 2.817213 6.153115 2.181463 2.833338 1.110656 2.671362 4.271749 2.171357 3.840742 4.583715 6.193978 5.870775 5.242123 7.553315 3.095073 2.653252 3.118974 1.768956 0.000000 4.367346 2.898873 3.163912 2.849540 2.188122 4.284880 2.750588 1.118098 5.354036 3.493789 4.277030 5.449785 5.315670 2.109149 6.675802 3.161854 2.491791 3.104569 4.726992 4.509250 0.000000 5.176355 4.017619 3.160186 2.736532 2.195688 4.156206 3.355064 1.114849 5.105054 3.873564 4.123118 5.825495 5.270657 2.106985 7.146103 2.459198 3.108775 2.613932 4.318269 4.763420 1.780489 0.000000 5.773926 4.637942 8.110554 3.504848 4.695502 2.173015 4.042088 6.004559 1.097290 4.485097 4.592171 6.308746 5.683708 7.136104 7.600901 3.745161 4.931190 4.753705 2.505715 2.496342 6.320242 6.091690 0.000000 4.048289 3.477043 7.726401 2.824106 4.284851 2.186318 2.773982 5.319561 1.097746 2.867518 3.052440 4.568393 4.065124 6.640821 5.862039 3.046679 4.563892 4.724543 3.094131 2.550778 5.368332 5.363052 1.763758 0.000000 5.205560 4.528460 7.473170 2.837252 4.190001 2.186106 3.552977 5.201025 1.095419 3.670509 3.365408 5.428612 4.520930 6.435130 6.793279 2.550898 4.793212 4.274593 2.531154 3.097861 5.570274 4.992721 1.765112 1.768943 0.000000 3.615745 4.164617 6.964541 2.953397 4.241620 3.665022 2.983736 4.437775 3.243626 2.178451 1.083323 3.352660 2.206989 5.836816 4.732176 2.193004 5.041865 4.747597 4.307491 4.521334 4.470348 3.891803 4.259984 3.029257 2.744037 0.000000 3.616773 5.672451 8.953041 5.301932 6.544831 6.005343 4.745533 6.452476 5.320034 3.351055 2.207198 2.175282 1.080667 7.837214 2.936118 4.698291 7.222630 7.205847 6.784225 6.679863 6.151853 5.872728 6.191264 4.705717 4.891919 2.578749 0.000000 3.060613 5.894169 10.447136 6.935839 8.070478 7.528131 5.659737 8.025406 6.961686 4.394374 4.385458 2.142743 3.294130 9.361734 1.103240 6.899313 8.288678 9.017358 8.578264 7.690844 7.290202 7.887683 7.668854 5.951860 7.089664 5.362566 3.698764 0.000000 3.061873 5.911590 9.694561 6.913076 7.824008 7.830422 5.658823 7.444556 7.523442 4.392270 4.384389 2.142713 3.293899 8.673120 1.103231 6.791824 8.110172 8.806617 8.827732 8.072970 6.623915 7.235101 8.393785 6.635815 7.567229 5.362975 3.699197 1.771558 0.000000 3.742503 6.585223 10.450360 7.119010 8.257279 7.861177 6.070412 8.033282 7.246501 4.637274 4.155161 2.143167 2.762640 9.367208 1.102153 6.807861 8.691361 9.123502 8.812672 8.255304 7.399411 7.657342 8.047710 6.367546 7.108811 4.959262 2.696941 1.769025 1.769057 0.000000 0.8144999 0.2867690 0.2450915 -9.94351 -9.94056 -9.93826 -9.93048 -9.92186 -9.92170 -9.91785 -9.91560 -9.90716 -9.88865 -7.73033 -5.75189 -5.74644 -5.74209 -0.99139 -0.84690 -0.84625 -0.76628 -0.73034 -0.71730 -0.69590 -0.66362 -0.64591 -0.58684 -0.56478 -0.54185 -0.50660 -0.48765 -0.47420 -0.46594 -0.42987 -0.42073 -0.40956 -0.40287 -0.40052 -0.39663 -0.38412 -0.37690 -0.36619 -0.35885 -0.35055 -0.34014 -0.33626 -0.32293 -0.31551 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-32.2630 -0.9685 13.5884 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 0 206.19949999999994 AuxInfo=1/0/N:9,15,6,8,5,13,11,14,12,4,10,7,3,2,1/CRV:6.3,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:30SO1N1CCCC3CCC3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s1s7;s10;s1;s11s12;s3s8;s12;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025152 0.000000 7.611293 5.696601 0.000000 4.265856 2.434752 5.016692 0.000000 5.211514 2.936762 3.558083 1.552505 0.000000 5.108457 3.065091 6.069833 1.559971 2.548848 0.000000 2.824516 1.274183 5.595598 1.541861 2.531249 2.529706 0.000000 5.174861 3.497956 2.666183 2.585562 1.555038 3.951327 3.063161 0.000000 5.038631 3.779816 7.491726 2.604029 3.949489 1.543155 3.114868 5.182017 0.000000 1.818656 2.386011 6.485452 2.600188 3.722248 3.589015 1.465480 3.861645 3.655577 0.000000 2.654528 3.723643 6.993276 3.164642 4.359315 4.133599 2.609880 4.366675 3.934012 1.399373 0.000000 1.802426 4.587043 8.523383 5.130861 6.212191 6.017241 3.991934 6.024886 5.672601 2.568318 2.370738 0.000000 2.648553 4.735616 8.122344 4.575495 5.727770 5.486780 3.808670 5.568098 5.097045 2.375462 1.432557 1.395154 0.000000 6.495840 4.652754 1.193531 3.893730 2.518215 5.062744 4.443290 1.472711 6.427920 5.304710 5.812002 7.387527 6.966403 0.000000 2.870484 5.869773 9.801208 6.622763 7.669935 7.472872 5.422407 7.396420 7.042010 4.039832 3.827611 1.502208 2.609649 8.702241 0.000000 4.475892 3.332143 5.277784 1.107478 2.181787 2.180756 2.187776 2.809434 2.798018 2.665684 2.699254 4.949342 4.122687 4.145359 6.447256 0.000000 5.365858 2.641554 3.683243 2.175794 1.104738 2.781909 2.742865 2.183624 4.254168 4.124081 5.022134 6.623210 6.340835 2.810036 8.033515 3.087208 0.000000 6.214955 3.953682 3.557318 2.178389 1.105829 2.735419 3.484867 2.187526 4.156978 4.616920 5.058179 7.096125 6.464621 2.722649 8.577381 2.523156 1.786303 0.000000 6.137967 4.021680 5.945861 2.174291 2.691858 1.107975 3.475798 4.148944 2.180200 4.524765 4.899316 6.953808 6.290050 5.053597 8.430357 2.538256 3.019101 2.409226 0.000000 5.227432 2.751959 6.163958 2.172717 2.789876 1.106948 2.712122 4.244854 2.184954 3.971842 4.800112 6.404555 6.093017 5.229360 7.807705 3.080864 2.565555 3.099191 1.781361 0.000000 4.414857 2.989104 3.199225 2.874303 2.194826 4.308358 2.750646 1.106636 5.422304 3.409703 4.113111 5.391394 5.162364 2.104588 6.681638 3.222531 2.496938 3.101607 4.748985 4.466731 0.000000 5.256990 4.116401 3.194334 2.788378 2.199856 4.227298 3.371721 1.107986 5.259289 3.822815 3.961416 5.775816 5.114578 2.103466 7.142129 2.557134 3.102457 2.585243 4.368028 4.764928 1.780659 0.000000 5.972144 4.587544 8.241785 3.555390 4.734961 2.191392 4.106235 6.089446 1.104889 4.709463 5.000699 6.632768 6.097819 7.241063 7.943118 3.805626 4.912917 4.798218 2.506159 2.536305 6.380758 6.224734 0.000000 4.225097 3.377570 7.877095 2.900436 4.344919 2.204319 2.822770 5.431796 1.104972 3.129149 3.555375 4.915581 4.545682 6.764881 6.208775 3.183208 4.548225 4.791865 3.110347 2.542811 5.448838 5.546868 1.783708 0.000000 5.267281 4.448953 7.678656 2.867377 4.256749 2.202400 3.525531 5.319176 1.106765 3.756034 3.626402 5.560531 4.747645 6.597534 6.926326 2.611455 4.802502 4.358527 2.557246 3.113324 5.641906 5.163942 1.785469 1.786674 0.000000 3.712518 4.214267 6.777043 2.954900 4.131291 3.873479 2.966167 4.211952 3.693993 2.194304 1.092422 3.395460 2.225084 5.617148 4.793832 2.155928 4.965313 4.619029 4.433400 4.733227 4.236648 3.631966 4.744310 3.615806 3.146611 0.000000 3.702542 5.785796 8.789747 5.367759 6.514214 6.241326 4.789248 6.297803 5.743691 3.404117 2.231960 2.185353 1.092915 7.657519 2.926444 4.745223 7.223625 7.150422 6.948961 6.949916 5.984109 5.694046 6.703493 5.277402 5.216236 2.633343 0.000000 3.137904 6.099027 10.517716 7.054331 8.183068 7.722305 5.784719 8.069449 7.161686 4.489110 4.438901 2.170016 3.330477 9.403930 1.105834 6.978801 8.451686 9.104659 8.731563 7.965201 7.341921 7.906927 7.963296 6.224455 7.136459 5.426071 3.688972 0.000000 3.136310 6.096750 9.724225 7.056095 7.930987 8.034675 5.783074 7.486226 7.776615 4.487065 4.437912 2.169933 3.330658 8.687978 1.105790 6.945421 8.237673 8.892247 8.996397 8.300952 6.664945 7.282357 8.714095 6.956914 7.723387 5.426638 3.690001 1.780530 0.000000 3.809418 6.723888 10.352721 7.175833 8.261209 8.030205 6.126430 7.945075 7.507285 4.680395 4.147515 2.148137 2.750279 9.253779 1.103213 6.843057 8.735999 9.096207 8.923388 8.481725 7.316055 7.550735 8.404456 6.742066 7.238071 4.961502 2.628076 1.786460 1.786331 0.000000 0.7454061 0.2845695 0.2400908 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 6997 LenP2D= 22720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.35D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -993.001928366206 -993.024235933301 -0.022307567096 -993.297353701494 -0.273117768193 -993.333466949467 -0.036113247973 -993.384928743792 -0.051461794325 -993.391980981509 -0.007052237717 -993.392369196650 -0.000388215141 -993.392396376815 -0.000027180165 -993.392408326389 -0.000011949573 -993.392364882144 0.000043444245 -993.392363259036 0.000001623107 -993.392365216991 -0.000001957955 -993.392365207233 0.000000009759 -993.392365272133 -0.000000064900 -993.392365273032 -0.000000000899 -993.392365273207 -0.000000000175 -993.392365273235 -0.000000000028 -993.392365273212 0.000000000023 -993.392365273 18 9.902067575826e+02 -4.436751813556e+03 1.400062321243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41330620e+00 -6.90936709e-01 -1.43644906e+00 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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007672507 0.011634256 0.048001759 0.018998401 0.002457685 0.079618834 0.079115619 0.031485791 0.008901555 0.005119433 0.000646159 -0.004374617 0.004988643 -0.007162439 0.004282186 0.005579735 -0.006114580 0.002264484 -0.015202027 -0.000925649 -0.075638673 -0.013075220 0.005333260 0.000008733 -0.004426873 -0.007669170 0.002026022 0.020143807 -0.007792619 0.001161240 -0.011120846 0.001121268 -0.024975401 -0.005010612 0.001391184 -0.002329890 0.011812841 -0.008588707 -0.018741891 -0.069395482 -0.022454287 -0.008369800 -0.020074480 0.008811083 0.002870193 0.001125827 -0.001709264 0.005231222 -0.002524913 0.001426772 -0.003656326 -0.001876528 0.001074489 -0.001232794 -0.000154687 0.001393365 -0.000929952 -0.000679754 0.002383382 -0.001132231 0.005401465 -0.002484258 -0.003293937 0.003172355 -0.001317889 0.003038951 0.000603887 -0.005358624 0.000222539 -0.003495584 0.001396584 0.002037872 -0.000222309 0.002080780 -0.006978859 0.004127835 -0.002362395 -0.003623232 -0.006203721 0.001385031 -0.005748568 -0.000743488 -0.000943208 0.001978377 0.000302688 0.001795431 0.001494441 0.001386497 -0.000933432 -0.002112235 0.079618834 0.018571414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.409216317244 -993.409240409155 -0.000024091911 -993.409240339117 0.000000070038 -993.409240472787 -0.000000133670 -993.409240557732 -0.000000084945 -993.409240561535 -0.000000003803 -993.409240561623 -0.000000000088 -993.409240561675 -0.000000000052 -993.409240561704 -0.000000000030 -993.409240562 9 9.892387651628e+02 -4.398840843198e+03 1.381740789187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -88.132079 -18.758461 -14.009423 -9.998073 -9.965992 -9.953514 -9.945696 -9.945511 -9.940976 -9.931011 -9.926538 -9.923895 -9.918573 -9.907599 -9.891517 -7.733337 -5.755096 -5.750383 -5.745147 -0.953210 -0.832483 -0.826795 -0.760514 -0.723931 -0.711837 -0.692711 -0.662224 -0.643782 -0.587060 -0.564817 -0.537488 -0.505744 -0.482745 -0.470997 -0.464081 -0.430143 -0.418385 -0.404355 -0.399122 -0.397503 -0.395112 -0.380701 -0.373152 -0.358586 -0.355976 -0.351856 -0.337619 -0.328895 -0.322392 -0.317398 -0.310130 -0.302549 -0.299481 -0.294540 -0.283720 -0.279043 -0.246575 -0.227514 -0.211654 -0.111766 -0.029541 -0.015400 -0.009417 -0.004195 0.018924 0.033336 0.064731 0.071836 0.085277 0.093918 0.096762 0.100307 0.115746 0.120579 0.128594 0.135020 0.149099 0.151916 0.153109 0.157983 0.166629 0.170578 0.173277 0.176474 0.188085 0.197216 0.201894 0.209452 0.213543 0.219748 0.225415 0.231117 0.243139 0.250463 0.266865 0.275158 0.281956 0.288874 0.293960 0.312172 0.327207 0.331980 0.334507 0.341812 0.351550 0.358611 0.370099 0.373315 0.375192 0.390621 0.402545 0.418568 0.421927 0.426550 0.434200 0.446392 0.452219 0.462432 0.464385 0.480670 0.486127 0.497524 0.512721 0.522926 0.525657 0.532848 0.581505 0.608664 0.612718 0.618402 0.626608 0.639033 0.648330 0.659328 0.727908 0.771105 0.779597 0.794922 0.802543 0.844727 0.858860 0.867613 0.892895 0.918051 0.926510 0.934166 0.970926 0.985243 0.997830 1.014121 1.033793 1.038497 1.046080 1.068136 1.076119 1.101200 1.112062 1.140438 1.158540 1.187140 1.209287 1.220338 1.252142 1.296120 1.310185 1.322308 1.406217 1.480780 1.734057 5.080368 5.108905 5.236141 7.479132 22.336410 22.423042 22.463097 22.540603 22.554350 22.595044 22.612645 22.634731 22.648162 22.652837 22.691694 22.725238 31.488084 41.563877 191.750384 121.095803 29.116954 22.047982 15.955482 15.956178 15.953124 15.955318 15.951170 15.954721 15.955155 15.956901 15.956145 15.957579 15.958263 15.957356 18.392548 17.454696 17.460795 17.470255 2.586913 2.206215 1.688760 1.437318 1.541399 1.438762 2.026125 1.550245 1.522793 1.608921 1.478625 1.397257 1.592456 1.338052 1.098270 1.310663 1.275839 1.091741 1.036846 1.222412 1.159190 1.323318 1.323157 1.459846 1.290342 1.605190 1.337813 1.289411 1.357678 1.591635 1.665101 1.484292 1.400676 1.170342 1.826847 1.419981 1.544068 1.654249 1.433273 2.326933 1.831582 1.765106 1.999007 1.757604 1.724337 1.599420 2.284840 1.266103 1.243518 1.088896 1.122531 1.189991 1.161837 1.404343 1.061744 1.014248 1.181703 1.061940 1.247782 0.956400 1.188554 1.110238 1.329124 1.214700 1.403970 1.531088 1.285508 1.451714 1.199895 1.527382 1.350001 1.386204 1.418542 1.498633 1.544938 1.369240 1.508874 1.315275 1.565095 1.459157 1.904228 1.479205 1.889588 1.637604 1.623166 1.796698 1.648436 1.662367 1.789794 2.048968 2.223291 1.796063 1.988012 2.070102 1.968836 1.877119 2.100846 1.977285 2.227906 2.102887 2.186882 2.342700 2.193244 1.840339 2.050862 2.673468 2.030553 1.976544 2.553311 2.616282 2.301944 2.271347 2.014871 2.156915 2.115532 1.891307 2.557338 2.678534 2.922134 2.519834 3.517353 2.862989 3.067249 3.135948 2.981501 3.174663 3.074189 3.009387 3.099433 2.990477 2.893820 2.967762 2.537511 2.545345 2.673881 2.793303 2.851377 2.551962 2.811918 2.666068 2.746545 2.848086 2.800941 2.618203 3.062063 3.321190 2.975811 2.846805 2.993856 5.217481 13.837908 13.889143 13.869454 29.828173 57.410409 57.413732 57.414838 57.409668 57.411476 57.410358 57.387844 57.390279 57.380105 57.380013 57.389649 57.387912 80.061204 105.841771 495.353796 9.892387651628D+02 PT2326.300S 2018-02-13T15:33:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.339560 -0.174328 0.008463 -0.106739 -0.453476 -0.414013 0.233876 -0.436081 -0.710190 -0.312211 -0.274253 -0.030756 -0.307584 -0.170718 -0.770039 0.205702 0.253956 0.229389 0.212374 0.232954 0.267906 0.237998 0.227865 0.238501 0.204206 0.260442 0.265713 0.248391 0.248295 0.244798 0.00000 -9.95351 -9.94570 -9.94551 -9.94098 -9.93101 -9.92654 -9.92389 -9.91857 -9.90760 -9.89152 -7.73334 -5.75510 -5.75038 -5.74515 -0.95321 -0.83248 -0.82679 -0.76051 -0.72393 -0.71184 -0.69271 -0.66222 -0.64378 -0.58706 -0.56482 -0.53749 -0.50574 -0.48275 -0.47100 -0.46408 -0.43014 -0.41839 -0.40436 -0.39912 -0.39750 -0.39511 -0.38070 -0.37315 -0.35859 -0.35598 -0.35186 -0.33762 -0.32889 -0.32239 -0.31740 -0.31013 -0.30255 -0.29948 -0.29454 -0.28372 -0.27904 -0.24658 -0.22751 -0.21165 -0.11177 -0.02954 -0.01540 -0.00942 -0.00420 0.01892 0.03334 0.06473 0.07184 0.08528 0.09392 0.09676 0.10031 0.11575 0.12058 0.12859 0.13502 0.14910 0.15192 0.15311 0.15798 0.16663 0.17058 0.17328 0.17647 0.18809 0.19722 0.20189 0.20945 0.21354 0.21975 0.22542 0.23112 0.24314 0.25046 0.26687 0.27516 0.28196 0.28887 0.29396 0.31217 0.32721 0.33198 0.33451 0.34181 0.35155 0.35861 0.37010 0.37331 0.37519 0.39062 0.40254 0.41857 0.42193 0.42655 0.43420 0.44639 0.45222 0.46243 0.46439 0.48067 0.48613 0.49752 0.51272 0.52293 0.52566 0.53285 0.58150 0.60866 0.61272 0.61840 0.62661 0.63903 0.64833 0.65933 0.72791 0.77110 0.77960 0.79492 0.80254 0.84473 0.85886 0.86761 0.89290 0.91805 0.92651 0.93417 0.97093 0.98524 0.99783 1.01412 1.03379 1.03850 1.04608 1.06814 1.07612 1.10120 1.11206 1.14044 1.15854 1.18714 1.20929 1.22034 1.25214 1.29612 1.31018 1.32231 1.40622 1.48078 1.73406 5.08037 5.10891 5.23614 7.47913 22.33641 22.42304 22.46310 22.54060 22.55435 22.59504 22.61264 22.63473 22.64816 22.65284 22.69169 22.72524 31.48808 41.56388 191.75038 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 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H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74109 1.22727 0.97896 1.00599 1.09393 0.89071 1.79258 1.80370 1.79834 0.21127 0.20982 0.21005 0.63009 0.76869 0.70923 0.37446 0.74533 0.51884 1.13255 0.85912 0.97641 0.86609 1.27777 1.02628 1.05734 0.43406 0.37553 0.21381 1.16044 0.82963 0.95300 0.74857 1.01882 0.86346 0.82789 0.17621 0.21733 0.22486 1.17432 0.81400 0.72523 0.58925 0.85656 0.87323 0.89487 0.04185 0.04627 0.11808 1.17431 0.81419 0.72475 0.65565 0.87529 0.82786 0.94897 0.13034 0.05242 0.22151 1.17431 0.81423 0.72432 0.63565 0.88753 0.82915 0.93351 0.12532 0.07541 0.19353 1.17460 0.81375 0.78438 0.36544 0.88699 0.71751 0.86505 -0.05121 0.13781 0.06103 1.17423 0.81422 0.72626 0.64967 0.85555 0.88632 0.95131 0.10227 0.08339 0.18653 1.17424 0.81436 0.72298 0.69618 0.88535 0.90815 0.91267 0.16585 0.20450 0.21403 1.17444 0.81384 0.74058 0.70819 0.86433 0.84614 0.87081 -0.01625 0.26526 -0.00096 1.17441 0.81402 0.75666 0.53615 0.89711 0.78323 0.92337 0.10105 0.19606 0.08541 1.17452 0.81400 0.76016 0.54256 0.87673 0.79501 0.86488 -0.00483 0.23557 -0.02053 1.17438 0.81414 0.75300 0.48407 0.88747 0.81529 0.91912 0.11706 0.22019 0.08347 1.17468 0.81375 0.78833 0.33395 0.91351 0.80798 0.77492 0.12954 0.19671 0.22185 1.17417 0.81436 0.72276 0.72915 0.86958 0.92461 0.94454 0.14132 0.19444 0.23929 0.51845 0.28202 0.50873 0.23903 0.51266 0.26183 0.51383 0.27987 0.51074 0.25609 0.50409 0.22415 0.50504 0.25693 0.51043 0.26566 0.51082 0.25531 0.51079 0.28702 0.51208 0.23520 0.51130 0.23061 0.50483 0.24726 0.50481 0.24707 0.50767 0.25132 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 S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.289647 -0.218967 -0.020207 -0.133648 -0.425283 -0.392966 0.244659 -0.429754 -0.698302 -0.266379 -0.267475 -0.038069 -0.268187 -0.155231 -0.754235 0.199535 0.252247 0.225512 0.206299 0.233172 0.271766 0.238038 0.223911 0.233872 0.202194 0.252721 0.258084 0.247914 0.248124 0.241008 0.00000 -2.49278699e+00 -5.93183448e-01 -1.57256194e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3360 -1.5077 -3.9971 7.6417 -108.0760 -100.1265 -99.1752 -20.7536 -1.2686 1.4793 -5.6168 2.3327 3.2840 -20.7536 -1.2686 1.4793 -197.3249 -21.3606 -42.2998 -20.8112 -53.1474 -10.6586 8.5234 6.9064 -3.7016 0.0767 -4926.4972 -1510.6432 -570.0975 -531.3704 35.8798 -51.7212 -49.8186 77.3985 -48.1856 -1152.7550 -785.3134 -347.2234 -26.2003 6.6665 14.4786 0 -993.4092406 7.187E-9 1.274E-5 -4.1759205,1.7343203,2.4416002,-15.4297863,-0.9431814,1.0998202 C01 [X(C12H15N1O1S1)] -2.492787 -0.5931834 -1.5725619 @ 0.000013771 -0.000006711 0.000028454 0.000005601 -0.000010656 -0.000009853 -0.000025315 -0.000009327 0.000011528 0.000007603 -0.000044186 -0.000003822 -0.000001244 0.000005624 -0.000000705 -0.000012781 0.000034836 0.000001203 -0.000013382 0.000019434 0.000030285 -0.000024973 -0.000006435 0.000017326 -0.000002096 0.000005622 -0.000000695 0.000005158 0.000017907 -0.000017639 -0.000007045 -0.000027680 -0.000004460 -0.000020044 0.000006647 -0.000014658 0.000017926 0.000007295 -0.000002710 0.000040255 0.000017340 -0.000033286 -0.000014678 0.000001477 0.000006603 -0.000000742 0.000005287 -0.000009891 -0.000000241 0.000000808 -0.000001975 0.000002642 -0.000003881 -0.000004937 0.000005141 -0.000004178 -0.000005907 0.000006732 -0.000008958 0.000000606 -0.000003753 0.000002754 -0.000000472 0.000006758 -0.000000068 0.000000449 0.000003265 0.000004691 0.000007577 0.000002326 0.000000693 -0.000001544 0.000006236 -0.000005244 0.000000389 0.000004089 0.000002652 0.000001405 -0.000005063 -0.000002706 0.000004387 0.000001057 0.000001126 -0.000000494 0.000001756 -0.000003108 -0.000000109 0.000001041 -0.000001055 0.000002947 206.19949999999994 AuxInfo=1/0/N:9,15,6,8,5,13,11,14,12,4,10,7,3,2,1/CRV:6.3,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:30SO1N1CCCC3CCC3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s1s7;s10;s1;s11s12;s3s8;s12;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000255161 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.19949999999994 0 1 AuxInfo=1/0/N:9,15,6,8,5,13,11,14,12,4,10,7,3,2,1/CRV:6.3,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:30SO1N1CCCC3CCC3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s1s7;s10;s1;s11s12;s3s8;s12;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4075.inp" -scrdir="/scratch/" chk=000255161-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 000255161 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000309 0.000060 0.040801 0.010467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.410996e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.4520272192 188 432 188 59 59 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 30 30 30 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 0 206.19949999999994 AuxInfo=1/0/N:9,15,6,8,5,13,11,14,12,4,10,7,3,2,1/CRV:6.3,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:30SO1N1CCCC3CCC3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s1s7;s10;s1;s11s12;s3s8;s12;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025152 0.000000 7.611293 5.696601 0.000000 4.265856 2.434752 5.016692 0.000000 5.211515 2.936762 3.558083 1.552505 0.000000 5.108457 3.065090 6.069833 1.559971 2.548848 0.000000 2.824517 1.274183 5.595598 1.541861 2.531249 2.529706 0.000000 5.174862 3.497956 2.666183 2.585562 1.555037 3.951327 3.063161 0.000000 5.038631 3.779815 7.491725 2.604029 3.949489 1.543155 3.114868 5.182016 0.000000 1.818656 2.386011 6.485452 2.600188 3.722247 3.589015 1.465479 3.861645 3.655577 0.000000 2.654529 3.723643 6.993276 3.164642 4.359315 4.133599 2.609879 4.366675 3.934011 1.399374 0.000000 1.802427 4.587043 8.523383 5.130861 6.212190 6.017241 3.991933 6.024886 5.672600 2.568319 2.370738 0.000000 2.648553 4.735616 8.122344 4.575495 5.727770 5.486780 3.808670 5.568098 5.097045 2.375463 1.432557 1.395154 0.000000 6.495840 4.652754 1.193531 3.893730 2.518215 5.062744 4.443290 1.472712 6.427920 5.304711 5.812002 7.387527 6.966403 0.000000 2.870484 5.869773 9.801208 6.622764 7.669935 7.472872 5.422408 7.396420 7.042010 4.039833 3.827612 1.502208 2.609650 8.702242 0.000000 4.475892 3.332143 5.277784 1.107478 2.181788 2.180756 2.187776 2.809434 2.798017 2.665683 2.699253 4.949342 4.122687 4.145359 6.447255 0.000000 5.365859 2.641554 3.683243 2.175793 1.104738 2.781909 2.742866 2.183623 4.254168 4.124081 5.022134 6.623210 6.340835 2.810035 8.033515 3.087208 0.000000 6.214955 3.953682 3.557318 2.178389 1.105829 2.735418 3.484867 2.187526 4.156977 4.616920 5.058180 7.096125 6.464621 2.722649 8.577382 2.523157 1.786303 0.000000 6.137967 4.021680 5.945862 2.174291 2.691859 1.107975 3.475798 4.148944 2.180200 4.524764 4.899316 6.953808 6.290050 5.053598 8.430357 2.538257 3.019101 2.409226 0.000000 5.227432 2.751959 6.163958 2.172716 2.789876 1.106948 2.712122 4.244854 2.184954 3.971841 4.800112 6.404555 6.093016 5.229360 7.807705 3.080864 2.565555 3.099191 1.781361 0.000000 4.414858 2.989104 3.199226 2.874303 2.194826 4.308358 2.750646 1.106636 5.422304 3.409703 4.113111 5.391394 5.162363 2.104588 6.681638 3.222531 2.496938 3.101608 4.748985 4.466731 0.000000 5.256990 4.116400 3.194335 2.788377 2.199856 4.227298 3.371720 1.107986 5.259289 3.822814 3.961415 5.775815 5.114577 2.103466 7.142128 2.557134 3.102457 2.585243 4.368028 4.764927 1.780659 0.000000 5.972145 4.587544 8.241784 3.555391 4.734961 2.191392 4.106235 6.089446 1.104889 4.709463 5.000700 6.632769 6.097820 7.241063 7.943119 3.805626 4.912917 4.798218 2.506159 2.536305 6.380758 6.224734 0.000000 4.225097 3.377570 7.877095 2.900437 4.344919 2.204320 2.822770 5.431796 1.104973 3.129148 3.555374 4.915581 4.545682 6.764882 6.208774 3.183208 4.548225 4.791865 3.110347 2.542812 5.448838 5.546868 1.783709 0.000000 5.267281 4.448953 7.678656 2.867377 4.256749 2.202400 3.525531 5.319176 1.106765 3.756033 3.626402 5.560532 4.747645 6.597534 6.926327 2.611455 4.802502 4.358527 2.557246 3.113324 5.641906 5.163942 1.785470 1.786675 0.000000 3.712518 4.214266 6.777043 2.954900 4.131290 3.873479 2.966167 4.211952 3.693993 2.194303 1.092421 3.395459 2.225083 5.617148 4.793832 2.155928 4.965312 4.619029 4.433400 4.733227 4.236647 3.631965 4.744311 3.615805 3.146611 0.000000 3.702542 5.785796 8.789747 5.367760 6.514214 6.241326 4.789248 6.297803 5.743691 3.404117 2.231960 2.185353 1.092915 7.657519 2.926445 4.745223 7.223625 7.150422 6.948960 6.949915 5.984108 5.694045 6.703494 5.277402 5.216236 2.633343 0.000000 3.137905 6.099027 10.517717 7.054332 8.183068 7.722305 5.784719 8.069449 7.161686 4.489110 4.438901 2.170017 3.330478 9.403930 1.105834 6.978801 8.451686 9.104659 8.731563 7.965201 7.341921 7.906927 7.963296 6.224454 7.136460 5.426071 3.688973 0.000000 3.136310 6.096750 9.724225 7.056095 7.930986 8.034674 5.783073 7.486226 7.776615 4.487065 4.437912 2.169933 3.330658 8.687978 1.105790 6.945420 8.237673 8.892247 8.996397 8.300952 6.664944 7.282356 8.714095 6.956913 7.723387 5.426637 3.690000 1.780530 0.000000 3.809418 6.723887 10.352721 7.175833 8.261208 8.030204 6.126430 7.945075 7.507284 4.680395 4.147514 2.148137 2.750278 9.253779 1.103213 6.843057 8.735999 9.096207 8.923388 8.481724 7.316055 7.550734 8.404456 6.742065 7.238070 4.961502 2.628076 1.786460 1.786331 0.000000 C12H15NOS 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 0 206.19949999999994 AuxInfo=1/0/N:9,15,6,8,5,13,11,14,12,4,10,7,3,2,1/CRV:6.3,7.3,8.2,9.3,11.3,12.3,13.1,14.1/rA:30SO1N1CCCC3CCC3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6;s1s7;s10;s1;s11s12;s3s8;s12;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7454061 0.2845694 0.2400908 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= 7750 NPrTT= 38585 LenC2= 6997 LenP2D= 22720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.35D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -993.028215484790 -992.914460959963 0.113754524827 -993.191511595714 -0.277050635751 -993.151325842381 0.040185753333 -993.368894929010 -0.217569086628 -993.406713940165 -0.037819011155 -993.408293217267 -0.001579277102 -993.408898257063 -0.000605039796 -993.409047379333 -0.000149122270 -993.409055157724 -0.000007778391 -993.409260960243 -0.000205802519 -993.409258908592 0.000002051651 -993.409261445296 -0.000002536704 -993.409261403861 0.000000041435 -993.409261459330 -0.000000055469 -993.409261464996 -0.000000005666 -993.409261465479 -0.000000000483 -993.409261465544 -0.000000000065 -993.409261465558 -0.000000000014 -993.409261466 19 9.892385214787e+02 -4.398840191292e+03 1.381740381128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208706. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 4.37D+02 1.63D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 2.04D+02 3.62D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 7.03D-01 9.89D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 4.62D-04 1.74D-03. 57 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 4.87D-08 4.05D-05. 5 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 3.81D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 8.74D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.456 -14.737 124.431 -11.421 -3.271 132.848 373.488 -34.759 186.913 -51.261 -9.710 323.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1596S 2018-02-13T15:40:41.000+01:00 -88.13210 -18.75847 -14.00943 -9.99808 -9.96600 -9.95353 -9.94569 -9.94551 -9.94098 -9.93102 -9.92654 -9.92389 -9.91857 -9.90760 -9.89152 -7.73335 -5.75511 -5.75040 -5.74516 -0.95321 -0.83248 -0.82680 -0.76051 -0.72393 -0.71184 -0.69272 -0.66222 -0.64378 -0.58706 -0.56482 -0.53749 -0.50575 -0.48275 -0.47100 -0.46408 -0.43014 -0.41839 -0.40436 -0.39912 -0.39750 -0.39511 -0.38070 -0.37315 -0.35859 -0.35598 -0.35186 -0.33762 -0.32890 -0.32240 -0.31740 -0.31013 -0.30255 -0.29948 -0.29454 -0.28372 -0.27904 -0.24658 -0.22752 -0.21166 -0.11178 -0.02955 -0.01541 -0.00942 -0.00420 0.01891 0.03333 0.06472 0.07183 0.08527 0.09392 0.09675 0.10030 0.11574 0.12058 0.12859 0.13502 0.14909 0.15192 0.15311 0.15798 0.16662 0.17058 0.17327 0.17648 0.18809 0.19721 0.20189 0.20945 0.21353 0.21975 0.22542 0.23112 0.24313 0.25045 0.26686 0.27515 0.28193 0.28885 0.29393 0.31215 0.32717 0.33195 0.33450 0.34180 0.35155 0.35859 0.37010 0.37330 0.37517 0.39061 0.40252 0.41858 0.42193 0.42655 0.43420 0.44641 0.45223 0.46242 0.46437 0.48067 0.48612 0.49752 0.51272 0.52293 0.52566 0.53284 0.58150 0.60865 0.61271 0.61842 0.62659 0.63903 0.64832 0.65932 0.72792 0.77111 0.77960 0.79493 0.80254 0.84472 0.85885 0.86761 0.89289 0.91804 0.92651 0.93417 0.97092 0.98525 0.99786 1.01412 1.03381 1.03850 1.04608 1.06813 1.07611 1.10118 1.11207 1.14043 1.15854 1.18713 1.20928 1.22033 1.25215 1.29612 1.31018 1.32231 1.40622 1.48078 1.73404 5.08036 5.10891 5.23613 7.47913 22.33640 22.42304 22.46309 22.54060 22.55435 22.59505 22.61265 22.63473 22.64816 22.65283 22.69169 22.72523 31.48808 41.56387 191.75037 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 S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.289695 -0.218962 -0.020185 -0.133478 -0.425369 -0.392915 0.244487 -0.429653 -0.698335 -0.266482 -0.267433 -0.038124 -0.268118 -0.155301 -0.754179 0.199508 0.252254 0.225517 0.206291 0.233170 0.271764 0.238017 0.223916 0.233881 0.202207 0.252749 0.258069 0.247899 0.248117 0.240992 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 S O N C C C C C C C C C C C C 0.289695 -0.218962 -0.020185 0.066030 0.052402 0.046546 0.244487 0.080127 -0.038331 -0.266482 -0.014684 -0.038124 -0.010049 -0.155301 -0.017170 0.00000 2.39870207e+00 9.11752952e-01 -1.56662319e+00 2.10455696e+02 -1.47367005e+01 1.24430583e+02 -1.14213044e+01 -3.27107295e+00 1.32847995e+02 -6.5663 -0.0012 -0.0010 -0.0004 7.4039 8.1122 17.8017 37.8884 54.9877 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 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 17.4948 37.8738 54.9794 79.0133 85.2759 91.6116 94.6652 112.6730 132.2008 174.2539 176.2794 234.1185 268.8533 277.5400 303.4164 308.6938 361.1286 375.0054 405.4642 442.0887 471.1385 547.4106 566.0406 580.0810 628.0858 674.1555 698.2227 720.6217 768.7840 809.5925 814.5677 856.3694 906.0461 908.5729 942.2791 970.5900 998.6168 1002.6875 1038.2829 1053.7788 1070.5823 1072.4957 1099.4672 1113.7952 1163.8330 1176.8177 1205.6471 1235.9053 1251.0241 1263.6994 1282.4917 1295.4242 1321.9014 1326.2552 1340.7813 1362.0498 1394.9505 1401.7961 1446.2892 1458.0396 1458.8144 1463.9385 1467.7816 1478.7399 1480.6743 1500.4803 1537.1645 1563.6119 2198.1353 2978.0870 2982.3686 2983.3516 2986.3230 2997.5339 3008.5471 3039.7621 3042.0065 3061.1023 3073.1993 3080.0182 3082.0855 3092.4691 3168.8794 3188.8493 6.0552 4.9763 3.8456 2.3660 1.2777 3.0730 2.3363 4.8036 4.4849 2.3862 4.2125 1.4850 3.4426 3.4664 3.2925 3.8242 4.4570 3.5932 3.6880 7.5828 4.8866 5.1702 3.0527 4.2495 5.0918 3.0352 5.1029 2.7441 1.4729 1.8155 1.2972 2.5567 2.4072 1.6919 2.5085 1.7451 1.7637 2.9368 1.4358 2.3944 2.0860 1.5633 1.9401 2.2751 2.7727 1.5174 1.9318 1.2936 1.7560 1.2430 1.2101 1.2552 1.7045 2.1675 1.3958 1.5747 1.2100 1.2229 1.0806 1.0431 1.0875 1.1883 1.1046 1.0502 1.0510 5.0247 5.4114 6.1328 12.4348 1.0363 1.0369 1.0604 1.0590 1.0825 1.0606 1.0999 1.1001 1.0977 1.0999 1.1028 1.1008 1.0989 1.0905 1.0997 0.0011 0.0042 0.0068 0.0087 0.0055 0.0152 0.0123 0.0359 0.0462 0.0427 0.0771 0.0480 0.1466 0.1573 0.1786 0.2147 0.3425 0.2977 0.3572 0.8732 0.6391 0.9128 0.5763 0.8425 1.1835 0.8128 1.4657 0.8396 0.5129 0.7011 0.5071 1.1047 1.1643 0.8229 1.3123 0.9686 1.0363 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