Gaussian 16 GINC-N6003 ZW519 H-TS-cyclohexatriene-fo-2_0_tight_redo ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 39 39 214 (5D, 7F) def2SVP 63 63 63 63 63 63 C1[X(C11H12)] C1[X(C11H12)] C1[X(C11H12)] C1[X(C11H12)] C1[X(C11H12)] C1[X(C11H12)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;5;8;9;10;11;12;18;19;20;21;22;23/rA:23nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5579,-.0361,-.1033;-1.0313,1.2016,-.0549;-1.1265,-1.2272,-.2084;-2.5626,1.218,-.1385;-.4575,2.1309,-.0797;-2.4532,-1.3625,-.0852;-3.2342,-.0972,.3025;-2.9616,2.0526,.4588;-2.8264,1.4406,-1.1913;-3.0041,-2.3083,-.1532;-3.3433,-.1008,1.4053;-4.2591,-.1329,-.0994;1.5094,.0384,-.0012;2.3114,-.5809,-1.135;2.4148,1.2495,.1562;2.1825,-.7735,1.0957;3.0688,-.1104,.0772;2.406,.0043,-2.0541;2.1813,-1.6575,-1.2804;2.5183,1.9117,-.7084;2.4086,1.7539,1.1269;2.1633,-.3543,2.1058;2.0483,-1.8579,1.0393; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9672027.1.houk_pod_xgold.q/Gau-15570.inp" -scrdir="/work/9672027.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 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 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 H-TS-cyclohexatriene-fo-2_0_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 0 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. 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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 15 16 16 16 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 17 18 19 17 20 21 17 22 23 1.3261 1.324 2.0712 1.5337 1.0924 1.3392 1.5412 1.1011 1.108 1.5366 1.0967 1.1082 1.1015 1.5206 1.5202 1.5217 1.5684 1.5048 1.0938 1.0941 1.511 1.094 1.094 1.5042 1.0938 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 14 14 15 13 13 17 17 18 13 13 17 17 20 13 13 17 17 22 14 14 15 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 15 16 16 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 15 16 16 133.5719 108.7174 117.7082 111.369 127.2767 120.9402 120.5987 114.2305 109.8957 106.9532 109.4964 109.8526 106.0736 116.3305 125.3822 118.0645 114.1408 109.2892 109.1943 107.3655 110.7442 105.7484 118.3601 128.9171 117.2461 95.0255 94.9857 94.9905 117.0175 115.9249 117.7832 118.3342 115.1539 117.1768 117.1192 117.5513 117.6337 115.0037 116.9641 115.9392 117.8188 118.311 115.1722 96.0672 96.3762 96.1039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 1 1 13 13 17 17 18 18 -1 -2 180.0143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.0261 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 3 3 13 13 2 13 2 2 2 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 15 15 16 16 1 1 14 14 16 16 1 1 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 3 3 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 4 5 4 5 6 6 14 15 16 14 15 16 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 23 15 16 15 16 14 16 14 16 14 15 14 15 0.1204 -172.4708 179.5181 6.9269 -10.3252 170.3192 -122.1278 2.1892 124.9766 57.3793 -178.3037 -55.5163 23.2767 146.7881 -98.4942 -163.5941 -40.0827 74.635 -5.2398 -179.6877 -36.3318 83.8919 -160.8739 -160.0583 -39.8346 75.3997 83.8312 -155.9451 -40.7109 27.4757 -93.8188 151.1867 -157.653 81.0526 -33.942 78.8476 -62.2649 -60.9792 157.9083 -156.4495 62.438 -72.3673 70.4549 60.7792 -156.3985 156.2452 -60.9326 -77.9213 63.169 156.5405 -62.3691 61.0383 -157.8713 59.277 156.1388 -154.6321 -57.7703 -59.4118 -156.5166 156.3695 59.2647 -156.0175 -59.1884 57.8316 154.6607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 225 A 214 A 359 225 551.7051295844 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03619 0.00054 0.00222 0.00372 0.00412 0.00436 0.00711 0.01459 0.01839 0.02261 0.02645 0.02728 0.02763 0.02929 0.03127 0.03131 0.03147 0.03679 0.03759 0.03799 0.03936 0.04151 0.04505 0.04872 0.05764 0.05770 0.05855 0.07228 0.07463 0.07794 0.07937 0.09575 0.10087 0.10513 0.11050 0.11552 0.13825 0.13970 0.15407 0.15921 0.16076 0.20273 0.24393 0.26236 0.26770 0.27645 0.27787 0.30468 0.32463 0.32539 0.34024 0.34136 0.35587 0.35919 0.35983 0.36018 0.36130 0.36136 0.36158 0.36173 0.46586 0.58316 0.61710 1.318389842e-16 0.00000000e+00 Linear search 1 0.00000088 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.50593 2.49864 4.18127 2.90204 2.06558 2.52098 2.91650 2.08069 2.09311 2.90672 2.06954 2.09328 2.08105 2.85851 2.86234 2.85967 2.97330 2.86068 2.06730 2.06744 2.86332 2.06772 2.06771 2.85994 2.06731 2.06746 2.28861 1.90390 2.09067 1.95395 2.21594 2.10723 2.16431 1.99992 1.91947 1.86609 1.90720 1.91520 1.84975 2.00060 2.20333 2.07470 1.99872 1.91022 1.90488 1.86975 1.92716 1.84674 2.09976 2.16548 2.08451 1.66617 1.66682 1.66588 2.04674 2.03825 2.05276 2.05667 2.00455 2.04743 2.04679 2.05027 2.05113 2.00453 2.04617 2.03839 2.05314 2.05641 2.00476 1.66496 1.66588 1.66539 3.14701 3.19450 -0.02895 -3.05194 3.11682 0.09383 -0.15939 2.97766 -2.12265 0.00500 2.11475 1.02256 -3.13297 -1.02322 0.41345 2.56971 -1.71274 -2.83836 -0.68210 1.31864 -0.07806 -3.11535 -0.62128 1.47813 -2.79153 -2.78409 -0.68468 1.32884 1.47789 -2.70588 -0.69236 0.45244 -1.66930 2.61081 -2.78520 1.37625 -0.62682 1.29905 -1.18230 -1.05815 2.74368 -2.73417 1.06767 -1.25941 1.23589 1.05467 -2.73321 2.73154 -1.05634 -1.28735 1.19375 2.73514 -1.06694 1.05886 -2.74322 1.04928 2.72458 -2.71444 -1.03914 -1.05121 -2.72695 2.72546 1.04972 -2.72333 -1.04842 1.03976 2.71467 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.50593 2.49864 4.18127 2.90204 2.06558 2.52098 2.91650 2.08069 2.09311 2.90672 2.06954 2.09328 2.08105 2.85851 2.86234 2.85967 2.97330 2.86068 2.06730 2.06744 2.86332 2.06772 2.06771 2.85994 2.06731 2.06746 2.28861 1.90390 2.09067 1.95395 2.21594 2.10723 2.16431 1.99992 1.91947 1.86609 1.90720 1.91520 1.84975 2.00060 2.20333 2.07470 1.99872 1.91022 1.90488 1.86975 1.92716 1.84674 2.09976 2.16548 2.08451 1.66617 1.66682 1.66588 2.04674 2.03825 2.05276 2.05667 2.00455 2.04743 2.04679 2.05027 2.05113 2.00453 2.04617 2.03839 2.05314 2.05641 2.00476 1.66496 1.66588 1.66539 3.14701 3.19450 -0.02895 -3.05194 3.11682 0.09383 -0.15939 2.97766 -2.12266 0.00500 2.11474 1.02256 -3.13297 -1.02323 0.41345 2.56971 -1.71274 -2.83836 -0.68210 1.31864 -0.07806 -3.11535 -0.62128 1.47813 -2.79153 -2.78409 -0.68468 1.32884 1.47789 -2.70588 -0.69236 0.45244 -1.66930 2.61081 -2.78520 1.37625 -0.62682 1.29905 -1.18230 -1.05815 2.74368 -2.73417 1.06767 -1.25941 1.23589 1.05467 -2.73321 2.73154 -1.05634 -1.28735 1.19375 2.73514 -1.06694 1.05886 -2.74322 1.04928 2.72458 -2.71444 -1.03914 -1.05121 -2.72695 2.72546 1.04972 -2.72333 -1.04842 1.03976 2.71467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000003 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.177618e-14 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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 15 16 16 16 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 17 18 19 17 20 21 17 22 23 1.3261 1.3222 2.2126 1.5357 1.0931 1.334 1.5433 1.1011 1.1076 1.5382 1.0952 1.1077 1.1012 1.5127 1.5147 1.5133 1.5734 1.5138 1.094 1.094 1.5152 1.0942 1.0942 1.5134 1.094 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 14 14 15 13 13 17 17 18 13 13 17 17 20 13 13 17 17 22 14 14 15 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 15 16 16 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 15 16 16 131.1277 109.0852 119.7868 111.9529 126.964 120.7355 124.0057 114.5868 109.9778 106.919 109.2743 109.7329 105.9828 114.626 126.2417 118.8713 114.5181 109.4473 109.1415 107.1287 110.4182 105.8104 120.3073 124.073 119.4339 95.4646 95.5017 95.4477 117.2696 116.7831 117.6145 117.8385 114.8524 117.3094 117.2724 117.472 117.5211 114.8513 117.2371 116.7909 117.6365 117.8236 114.8645 95.3952 95.4478 95.4201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 1 13 17 18 -1 180.3105 -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 3 3 13 13 2 13 2 2 2 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 15 15 16 16 1 1 14 14 16 16 1 1 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 3 3 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 4 5 4 5 6 6 14 15 16 14 15 16 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 23 15 16 15 16 14 16 14 16 14 15 14 -1.6586 -174.8632 178.5805 5.3759 -9.1322 170.6074 -121.6191 0.2863 121.166 58.5884 -179.5062 -58.6264 23.6891 147.2335 -98.1328 -162.6258 -39.0815 75.5522 -4.4726 -178.4964 -35.5966 84.6908 -159.943 -159.5166 -39.2292 76.1369 84.677 -155.0357 -39.6695 25.9227 -95.6438 149.5886 -159.5799 78.8536 -35.914 74.4301 -67.7408 -60.6277 157.2014 -156.6564 61.1728 -72.1591 70.8115 60.4282 -156.6012 156.5057 -60.5237 -73.7599 68.397 156.712 -61.1311 60.668 -157.1751 60.1191 156.1068 -155.5258 -59.5381 -60.2298 -156.2426 156.1572 60.1443 -156.0354 -60.0702 59.5739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0135943795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 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6.505385 5.535821 5.989133 6.933532 2.231461 2.535665 3.250427 1.094055 2.243441 3.629180 2.336177 4.182098 3.630780 1.843971 0.000000 C11H12 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;5;8;9;10;11;12;18;19;20;21;22;23/rA:23nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.612,-.0625,-.1003;-1.0784,1.1774,-.0411;-1.2376,-1.2234,-.1962;-2.6104,1.2197,-.1382;-.493,2.1005,-.0398;-2.5584,-1.371,-.0798;-3.3171,-.0845,.2878;-3.0023,2.0573,.4595;-2.8603,1.4536,-1.1916;-3.1112,-2.3151,-.1297;-3.4527,-.0885,1.3872;-4.3319,-.1016,-.1397;1.5979,-.0096,-.004;2.4252,-.6039,-1.1223;2.4118,1.2621,.1173;2.3115,-.7438,1.1103;3.1689,-.0497,.0741;2.4801,-.0411,-2.0588;2.3857,-1.6908,-1.2407;2.4693,1.9074,-.7644;2.3736,1.7925,1.0736;2.2666,-.302,2.1101;2.2678,-1.8367,1.0879; 2.7515456 0.6117865 0.5541856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;5;8;9;10;11;12;18;19;20;21;22;23/rA:23nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.6171,-.0602,-.1019;-1.0771,1.1812,-.0256;-1.2489,-1.2163,-.2137;-2.6089,1.2329,-.1218;-.4869,2.1012,-.0118;-2.5703,-1.3587,-.099;-3.3223,-.0734,.2864;-2.9963,2.0642,.4875;-2.8577,1.4825,-1.1718;-3.1281,-2.299,-.1618;-3.4577,-.0917,1.3856;-4.3372,-.0793,-.1411;1.593,-.0201,-.0054;2.417,-.6033,-1.1319;2.4135,1.2456,.1333;2.303,-.7732,1.0986;3.1638,-.0695,.0719;2.4748,-.0279,-2.0605;2.3718,-1.6882,-1.2653;2.4743,1.9026,-.7396;2.3782,1.763,1.0968;2.2604,-.345,2.1044;2.2535,-1.8655,1.0612; 0.000000 1.326082 0.000000 1.322225 2.411079 0.000000 2.374762 1.535696 2.803015 0.000000 2.167133 1.093060 3.409868 2.295415 0.000000 2.345416 2.947242 1.334046 2.591936 4.039637 0.000000 2.732953 2.590856 2.419863 1.543344 3.585710 1.538169 0.000000 3.243551 2.173954 3.782471 1.101053 2.558823 3.498772 2.171653 0.000000 2.923136 2.138979 3.284869 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1.515206 1.513413 0.000000 3.660221 4.268357 4.323053 5.584992 4.183514 5.574201 6.254326 6.387606 5.613060 6.336855 6.861100 7.077457 2.236355 1.093967 2.537378 3.250424 2.241341 0.000000 3.596912 4.654628 3.799717 5.886253 4.909455 5.088583 6.118722 6.780050 6.116392 5.642705 6.599969 6.990275 2.230812 1.094044 3.250317 2.535702 2.243957 1.843834 0.000000 3.717001 3.693580 4.885309 5.164215 3.055777 6.041057 6.209516 5.608819 5.365954 7.026696 6.609287 7.119193 2.238816 2.537019 1.094190 3.250864 2.241150 2.339173 3.630513 0.000000 3.705773 3.679271 4.873302 5.161099 3.090617 5.971783 6.043599 5.417276 5.713112 6.957232 6.130363 7.072696 2.238388 3.250753 1.094186 2.537284 2.241708 3.631119 4.182064 1.844129 0.000000 3.637186 4.243219 4.295052 5.581710 4.243745 5.405373 5.877573 6.004266 6.345727 6.163562 5.768671 6.974329 2.236537 3.250359 2.537451 1.093972 2.241240 4.182495 3.629202 3.631199 2.339398 0.000000 3.585056 4.642899 3.783283 5.885776 4.939164 4.987201 5.907802 6.582698 6.505385 5.535821 5.989133 6.933532 2.231461 2.535665 3.250427 1.094055 2.243441 3.629180 2.336177 4.182098 3.630780 1.843971 0.000000 C11H12 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;5;8;9;10;11;12;18;19;20;21;22;23/rA:23nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.612,-.0625,-.1003;-1.0784,1.1774,-.0411;-1.2376,-1.2234,-.1962;-2.6104,1.2197,-.1382;-.493,2.1005,-.0398;-2.5584,-1.371,-.0798;-3.3171,-.0845,.2878;-3.0023,2.0573,.4595;-2.8603,1.4536,-1.1916;-3.1112,-2.3151,-.1297;-3.4527,-.0885,1.3872;-4.3319,-.1016,-.1397;1.5979,-.0096,-.004;2.4252,-.6039,-1.1223;2.4118,1.2621,.1173;2.3115,-.7438,1.1103;3.1689,-.0497,.0741;2.4801,-.0411,-2.0588;2.3857,-1.6908,-1.2407;2.4693,1.9074,-.7644;2.3736,1.7925,1.0736;2.2666,-.302,2.1101;2.2678,-1.8367,1.0879; 2.7515456 0.6117865 0.5541856 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 1 0.2095 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.37D+02 8.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 3.97D+01 1.55D+00. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 1.63D+00 2.71D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 4.33D-02 3.56D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 7.78D-04 3.69D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 9.03D-06 3.50D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 6.52D-08 3.14D-05. 42 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 5.02D-10 3.27D-06. 9 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 3.85D-12 2.22D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 3.19D-14 1.58D-08. 1 vectors produced by pass 10 Test12= 1.90D-14 1.39D-09 XBig12= 2.67D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.20D-14 Solved reduced A of dimension 538 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.095 29.425 126.387 3.284 1.831 84.406 192.519 23.569 151.291 2.650 2.825 99.619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H C C H H H H H C C C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 -0.11023 0.04809 0.26137 -0.02230 -0.00452 -0.00520 0.01908 0.00073 0.00211 0.00255 -0.00221 0.00001 -0.03476 -0.00084 -0.00047 -0.00087 -0.09472 0.00006 0.00016 -0.00027 -0.00026 0.00007 0.00015 -61.95760 27.03172 146.91220 -12.53508 -10.10282 -2.92124 10.72653 1.63774 4.71280 5.70848 -4.94251 0.03350 -19.53863 -0.47265 -0.26589 -0.48871 -53.24004 0.14090 0.35098 -0.61258 -0.57239 0.15124 0.34287 -22.10801 9.64559 52.42193 -4.47283 -3.60494 -1.04237 3.82749 0.58439 1.68164 2.03693 -1.76361 0.01195 -6.97187 -0.16865 -0.09488 -0.17439 -18.99737 0.05028 0.12524 -0.21859 -0.20424 0.05396 0.12234 -20.66683 9.01681 49.00464 -4.18125 -3.36994 -0.97442 3.57798 0.54629 1.57202 1.90415 -1.64864 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-0.007253 0.002057 0.003835 0.002226 0.017648 0.001295 -0.001095 0.001914 0.001776 0.000942 -0.001705 0.003380 0.010034 -0.059677 -0.002309 0.000063 -0.026985 -0.007006 0.000040 -0.000417 -0.001977 -0.000510 0.001447 0.007191 -0.001759 0.000685 -0.002099 -0.019064 -0.002056 -0.001841 -0.001415 0.001649 0.002720 0.001796 0.005302 -0.015857 0.064449 0.001092 -0.000690 0.028183 0.009831 -0.000812 0.000041 -0.000450 0.000557 0.000706 -0.000189 -0.001818 -0.000308 0.002821 0.000897 0.001242 -0.002523 0.001366 -0.001590 -0.000232 0.001646 0.9998 0.0159 -0.0103 0.0108 -0.0341 0.9994 -0.0155 0.9993 0.0342 -0.2749 0.0607 0.2142 -36.89 8.15 28.741 -13.163 2.908 10.255 -12.305 2.718 9.587 1 C 13 0.8068 0.5907 0.0092 -0.5852 0.797 0.1492 0.0808 -0.1258 0.9888 -0.0517 -0.0376 0.0893 -6.943 -5.041 11.983 -2.477 -1.799 4.276 -2.316 -1.681 3.997 2 C 13 0.7442 0.6679 0.0084 0.1367 -0.1646 0.9768 -0.6538 0.7258 0.2138 -0.2365 -0.092 0.3285 -31.739 -12.34 44.08 -11.325 -4.403 15.729 -10.587 -4.116 14.703 3 C 13 0.9943 -0.0583 0.0893 0.0859 0.934 -0.3468 -0.0632 0.3525 0.9337 -0.017 0.007 0.01 -2.283 0.945 1.339 -0.815 0.337 0.478 -0.762 0.315 0.447 4 C 13 0.7734 -0.6305 -0.066 0.0921 0.0087 0.9957 0.6272 0.7762 -0.0648 -0.0074 -1.0E-4 0.0076 -3.972 -0.058 4.03 -1.417 -0.021 1.438 -1.325 -0.019 1.344 5 H 1 0.1257 -0.1839 0.9749 0.1426 0.9758 0.1657 0.9818 -0.1182 -0.1489 -0.1202 0.0314 0.0889 -16.132 4.208 11.924 -5.756 1.501 4.255 -5.381 1.404 3.977 6 C 13 0.5672 0.1151 0.8155 0.646 0.552 -0.5272 -0.5108 0.8259 0.2388 -0.0181 -0.0163 0.0344 -2.427 -2.189 4.616 -0.866 -0.781 1.647 -0.81 -0.73 1.54 7 C 13 -0.082 0.7031 0.7064 0.9906 -0.0207 0.1355 0.1099 0.7108 -0.6947 -0.001 3.0E-4 7.0E-4 -0.51 0.147 0.363 -0.182 0.052 0.13 -0.17 0.049 0.121 8 H 1 0.2969 -0.036 0.9542 0.9394 -0.1682 -0.2987 0.1713 0.9851 -0.0162 -0.0012 3.0E-4 9.0E-4 -0.626 0.156 0.47 -0.223 0.056 0.168 -0.209 0.052 0.157 9 H 1 0.0979 0.9682 0.23 0.1226 -0.2411 0.9627 0.9876 -0.0661 -0.1423 -0.0063 -0.0037 0.01 -3.351 -1.965 5.316 -1.196 -0.701 1.897 -1.118 -0.655 1.773 10 H 1 0.6734 0.7391 -0.0176 0.6954 -0.6251 0.3545 -0.251 0.251 0.9349 -0.002 -1.0E-4 0.0021 -1.077 -0.067 1.144 -0.384 -0.024 0.408 -0.359 -0.022 0.382 11 H 1 -0.3032 -0.64 0.706 -0.3367 0.765 0.549 0.8914 0.0713 0.4475 -0.0019 -5.0E-4 0.0024 -0.998 -0.274 1.272 -0.356 -0.098 0.454 -0.333 -0.091 0.424 12 H 1 -0.0589 -0.1029 0.9929 0.0488 0.9932 0.1058 0.9971 -0.0547 0.0535 -0.0455 -0.0436 0.0891 -6.109 -5.847 11.956 -2.18 -2.086 4.266 -2.038 -1.95 3.988 13 C 13 0.9977 -0.0489 0.0475 -0.0299 0.3127 0.9494 0.0612 0.9486 -0.3105 -0.0252 0.0094 0.0158 -3.376 1.255 2.12 -1.204 0.448 0.757 -1.126 0.419 0.707 14 C 13 -0.4467 0.8916 0.0741 -0.1839 -0.1726 0.9677 0.8756 0.4186 0.241 -0.0059 0.0019 0.0039 -0.785 0.256 0.529 -0.28 0.092 0.189 -0.262 0.086 0.176 15 C 13 0.9964 -0.0587 0.0606 -0.0814 -0.4777 0.8747 0.0224 0.8765 0.4808 -0.0261 0.0098 0.0162 -3.497 1.32 2.177 -1.248 0.471 0.777 -1.166 0.44 0.726 16 C 13 0.9973 -0.0496 0.0535 0.0378 0.9786 0.2023 -0.0624 -0.1997 0.9779 -0.238 0.1189 0.1191 -31.939 15.952 15.986 -11.396 5.692 5.704 -10.654 5.321 5.332 17 C 13 0.3762 -0.2425 0.8942 0.6926 -0.5675 -0.4453 0.6154 0.7869 -0.0455 -0.0045 0.0015 0.003 -2.403 0.789 1.614 -0.857 0.282 0.576 -0.802 0.263 0.538 18 H 1 0.2505 0.8219 0.5115 0.4399 -0.5673 0.6962 0.8624 0.0506 -0.5037 -0.0047 0.0011 0.0036 -2.528 0.593 1.934 -0.902 0.212 0.69 -0.843 0.198 0.645 19 H 1 -0.4473 0.8166 -0.3649 0.4833 0.564 0.6696 0.7525 0.1231 -0.6469 -0.0037 0.0012 0.0025 -1.974 0.652 1.322 -0.704 0.232 0.472 -0.658 0.217 0.441 20 H 1 -0.4865 0.7538 0.4417 0.5441 0.657 -0.5218 0.6835 0.0136 0.7298 -0.0036 0.0012 0.0024 -1.931 0.637 1.294 -0.689 0.227 0.462 -0.644 0.212 0.432 21 H 1 -0.4781 0.0949 0.8731 0.6591 -0.6182 0.4281 0.5804 0.7802 0.2331 -0.0045 0.0015 0.003 -2.409 0.811 1.598 -0.86 0.29 0.57 -0.804 0.271 0.533 22 H 1 4.62260264e-01 7.30332573e-01 1.23618646e-01 2.14094714e+02 2.94251984e+01 1.26387488e+02 3.28444890e+00 1.83122108e+00 8.44062454e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 1 6 6 1 1 1 1 1 6 6 6 6 6 1 1 1 1 1 1 0.014677321 0.009130975 0.000726457 -0.005224378 -0.001504537 -0.000304704 -0.008105784 -0.006045966 -0.000204220 0.000545561 0.001487463 -0.000400023 0.000369469 -0.000292611 0.000397116 -0.000675418 -0.001223924 0.000027080 0.000697734 -0.000166130 0.000163220 -0.000354388 -0.000036145 -0.000095447 -0.000218077 0.000042300 0.000055677 0.000231684 0.000139011 -0.000046194 0.000070286 -0.000104251 -0.000078728 0.000158319 -0.000240859 -0.000023770 -0.006960862 -0.000748332 -0.000400883 -0.000939941 0.000366496 0.000628552 -0.001553192 -0.000559673 -0.000141869 -0.000880406 0.000489437 -0.000679877 0.007402323 -0.000622457 0.000350050 0.000035772 -0.000021700 -0.000030666 0.000273726 -0.000030186 -0.000035845 0.000081097 0.000005304 -0.000016903 0.000082420 -0.000003101 0.000021236 0.000033766 -0.000028360 0.000027409 0.000252969 -0.000032751 0.000062332 0.014677321 0.002816800 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.2110 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.21D+02 7.65D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 3.87D+01 1.93D+00. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 1.45D+00 2.82D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 3.78D-02 5.11D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 6.50D-04 3.78D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 7.36D-06 3.31D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 5.24D-08 2.90D-05. 41 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 3.84D-10 3.14D-06. 10 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 2.77D-12 2.15D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 2.31D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 537 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2346 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.18D+02 7.42D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 3.84D+01 1.99D+00. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 1.42D+00 2.92D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 3.73D-02 5.42D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 6.21D-04 3.86D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 6.94D-06 3.23D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 4.88D-08 2.76D-05. 40 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 3.53D-10 2.86D-06. 10 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 2.51D-12 1.96D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 2.06D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 536 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2374 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.18D+02 7.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 3.84D+01 1.98D+00. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 1.42D+00 2.92D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 3.74D-02 5.43D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 6.23D-04 3.86D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 6.97D-06 3.24D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 4.90D-08 2.78D-05. 40 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 3.54D-10 2.86D-06. 10 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 2.51D-12 1.95D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 2.06D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 536 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -425.498107241579 -425.550204267328 -0.052097025749 -425.616875851976 -0.066671584647 -425.627616434714 -0.010740582738 -425.630596057836 -0.002979623122 -425.632127512426 -0.001531454590 -425.632665921419 -0.000538408993 -425.632991260387 -0.000325338968 -425.633243480024 -0.000252219638 -425.633351999053 -0.000108519029 -425.633415180644 -0.000063181591 -425.633444896309 -0.000029715666 -425.633459889589 -0.000014993279 -425.633470288661 -0.000010399072 -425.633474901919 -0.000004613259 -425.633478684608 -0.000003782689 -425.633480525424 -0.000001840816 -425.633481074099 -0.000000548675 -425.633481204099 -0.000000130000 -425.633481224166 -0.000000020067 -425.633481227957 -0.000000003791 -425.633481228612 -0.000000000655 -425.633481228717 -0.000000000106 -425.633481228736 -0.000000000019 -425.633481228745 -0.000000000008 -425.633481228747 -0.000000000003 -425.633481229 26 0.2375 4.207159103990e+02 -2.073567277536e+03 6.820392382854e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118402 LenY= 3221067336 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. Fock matrices will be formed incrementally for 20 cycles. 0.2375 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.18D+02 7.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 3.84D+01 1.98D+00. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 1.42D+00 2.92D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 3.74D-02 5.43D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 6.23D-04 3.86D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 6.97D-06 3.24D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 4.90D-08 2.78D-05. 40 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 3.54D-10 2.86D-06. 10 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 2.51D-12 1.95D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 2.06D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 536 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.684 21.959 123.897 1.222 1.218 84.325 185.130 22.430 150.065 1.604 2.615 98.973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H C C H H H H H C C C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 -0.16238 0.05077 0.26311 -0.02795 -0.00523 -0.01608 0.02634 0.00071 0.00249 0.00389 -0.00255 -0.00010 -0.03201 0.00004 0.00025 0.00002 -0.08235 0.00004 0.00008 -0.00020 -0.00019 0.00004 0.00008 -91.27043 28.53933 147.89273 -15.70975 -11.69078 -9.04087 14.80581 1.57949 5.56714 8.70483 -5.70711 -0.23258 -17.99203 0.02377 0.14220 0.01366 -46.28726 0.08694 0.17494 -0.43644 -0.42267 0.09584 0.17361 -32.56756 10.18354 52.77180 -5.60563 -4.17156 -3.22601 5.28308 0.56360 1.98649 3.10610 -2.03644 -0.08299 -6.42000 0.00848 0.05074 0.00487 -16.51645 0.03102 0.06242 -0.15573 -0.15082 0.03420 0.06195 -30.44454 9.51970 49.33171 -5.24021 -3.89962 -3.01571 4.93869 0.52686 1.85700 2.90362 -1.90369 -0.07758 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-115.5404 -0.3612 -1.9632 -3.2203 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -425.6334812 0.237452 0. 0.025127 5.808E-9 1.467E-7 0.1907247 0.2011782 -425.432303 -425.4313588 -425.4806546 C01 [X(C11H12)] 0.1294327 0.5931247 0.1045255 -0.6448674 -0.9194057 -0.111054 -0.2858327 -0.1138852 -0.0228867 0.0988127 0.0849041 -0.0079915 0.4078272 0.4340929 0.0690087 0.0064787 0.1565854 0.0269713 0.0169285 -0.1169648 -0.1727239 0.7594479 0.7672773 0.1311907 -0.302597 -0.3895693 -0.0401231 -0.1300016 -0.0731149 -0.1419153 0.0535968 -0.1401882 0.0046561 -0.0944831 -0.1354437 -0.0186069 0.093833 0.0772541 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0.000000102 -0.000000035 -0.000000010 -0.000000145 0.000000012 -0.000000040 0.000000320 0.000000026 -0.000000038 0.000000268 0.000000004 -0.000000005 0.000000051 -0.000000117 -0.000000151 0.000000092 0.000000024 -0.000000066 0.000000450 0.000000111 0.000000065 0.000000281 -0.000000009 -0.000000086 0.000000348 -0.000000001 0.000000022 -0.000000128 -0.000000078 -0.000000057 -0.000000139 -0.000000011 0.000000049 -0.000000293 0.000000100 0.000000134 -0.000000116 0.000000007 0.000000058 -0.000000241 -0.000000160 -0.000000141 -0.000000191 -0.000000072 -0.000000071 -0.000000037 -0.000000092 -0.000000022 -0.000000363 0.000000059 0.000000137 -0.000000344 0.000000171 0.000000226 -0.000000144 0.000000114 0.000000133 -0.000000009 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;5;8;9;10;11;12;18;19;20;21;22;23/rA:23nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.6171,-.0602,-.1019;-1.0771,1.1812,-.0256;-1.2489,-1.2163,-.2137;-2.6089,1.2329,-.1218;-.4869,2.1012,-.0118;-2.5703,-1.3587,-.099;-3.3223,-.0734,.2864;-2.9963,2.0642,.4875;-2.8577,1.4825,-1.1718;-3.1281,-2.299,-.1618;-3.4577,-.0917,1.3856;-4.3372,-.0793,-.1411;1.593,-.0201,-.0054;2.417,-.6033,-1.1319;2.4135,1.2456,.1333;2.303,-.7732,1.0986;3.1638,-.0695,.0719;2.4748,-.0279,-2.0605;2.3718,-1.6882,-1.2653;2.4743,1.9026,-.7396;2.3782,1.763,1.0968;2.2604,-.345,2.1044;2.2535,-1.8655,1.0612; Gaussian 16 GINC-N6003 ZW519 H-TS-cyclohexatriene-fo-2_0_tight_redo ES64L-G16RevC.02 63 C1[X(C11H12)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;5;8;9;10;11;12;18;19;20;21;22;23/rA:23nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.6171,-.0602,-.1019;-1.0771,1.1812,-.0256;-1.2489,-1.2163,-.2137;-2.6089,1.2329,-.1218;-.4869,2.1012,-.0118;-2.5703,-1.3587,-.099;-3.3223,-.0734,.2864;-2.9963,2.0642,.4875;-2.8577,1.4825,-1.1718;-3.1281,-2.299,-.1618;-3.4577,-.0917,1.3856;-4.3372,-.0793,-.1411;1.593,-.0201,-.0054;2.417,-.6033,-1.1319;2.4135,1.2456,.1333;2.303,-.7732,1.0986;3.1638,-.0695,.0719;2.4748,-.0279,-2.0605;2.3718,-1.6882,-1.2653;2.4743,1.9026,-.7396;2.3782,1.763,1.0968;2.2604,-.345,2.1044;2.2535,-1.8655,1.0612; H-TS-cyclohexatriene-fo-2_0_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9672027.1.houk_pod_xgold.q/Gau-15571.chk" Berny optimization. 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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 15 16 16 16 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 17 18 19 17 20 21 17 22 23 1.3261 1.3222 2.2126 1.5357 1.0931 1.334 1.5433 1.1011 1.1076 1.5382 1.0952 1.1077 1.1012 1.5127 1.5147 1.5133 1.5734 1.5138 1.094 1.094 1.5152 1.0942 1.0942 1.5134 1.094 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 14 14 15 13 13 17 17 18 13 13 17 17 20 13 13 17 17 22 14 14 15 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 15 16 16 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 15 16 16 131.1277 109.0852 119.7868 111.9529 126.964 120.7355 124.0057 114.5868 109.9778 106.919 109.2743 109.7329 105.9828 114.626 126.2417 118.8713 114.5181 109.4473 109.1415 107.1287 110.4182 105.8104 120.3073 124.073 119.4339 95.4646 95.5017 95.4477 117.2696 116.7831 117.6145 117.8385 114.8524 117.3094 117.2724 117.472 117.5211 114.8513 117.2371 116.7909 117.6365 117.8236 114.8645 95.3952 95.4478 95.4201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 1 1 13 13 17 17 18 18 -1 -2 180.3105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.0314 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 3 3 13 13 2 13 2 2 2 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 15 15 16 16 1 1 14 14 16 16 1 1 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 2 3 3 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 4 5 4 5 6 6 14 15 16 14 15 16 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 23 15 16 15 16 14 16 14 16 14 15 14 15 -1.6586 -174.8632 178.5805 5.3759 -9.1322 170.6074 -121.6191 0.2863 121.166 58.5884 -179.5062 -58.6264 23.6891 147.2335 -98.1328 -162.6258 -39.0815 75.5522 -4.4726 -178.4964 -35.5966 84.6908 -159.943 -159.5166 -39.2292 76.1369 84.677 -155.0357 -39.6695 25.9227 -95.6438 149.5886 -159.5799 78.8536 -35.914 74.4301 -67.7408 -60.6277 157.2014 -156.6564 61.1728 -72.1591 70.8115 60.4282 -156.6012 156.5057 -60.5237 -73.7599 68.397 156.712 -61.1311 60.668 -157.1751 60.1191 156.1068 -155.5258 -59.5381 -60.2298 -156.2426 156.1572 60.1443 -156.0354 -60.0702 59.5739 155.5391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03619 0.00054 0.00222 0.00372 0.00412 0.00436 0.00711 0.01459 0.01839 0.02261 0.02645 0.02728 0.02763 0.02929 0.03127 0.03131 0.03147 0.03679 0.03759 0.03799 0.03936 0.04151 0.04505 0.04872 0.05764 0.05770 0.05855 0.07228 0.07463 0.07794 0.07937 0.09575 0.10087 0.10513 0.11050 0.11552 0.13825 0.13970 0.15407 0.15921 0.16076 0.20273 0.24393 0.26236 0.26770 0.27645 0.27787 0.30468 0.32463 0.32539 0.34024 0.34136 0.35587 0.35919 0.35983 0.36018 0.36130 0.36136 0.36158 0.36173 0.46586 0.58316 0.61710 R3 A1 A2 R2 R17 1 0.87800 0.21943 -0.19064 -0.16864 -0.15105 A4 A5 A7 R4 D36 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000143 0.00000000 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.50593 2.49864 4.18127 2.90204 2.06558 2.52098 2.91650 2.08069 2.09311 2.90672 2.06954 2.09328 2.08105 2.85851 2.86234 2.85967 2.97330 2.86068 2.06730 2.06744 2.86332 2.06772 2.06771 2.85994 2.06731 2.06746 2.28861 1.90390 2.09067 1.95395 2.21594 2.10723 2.16431 1.99992 1.91947 1.86609 1.90720 1.91520 1.84975 2.00060 2.20333 2.07470 1.99872 1.91022 1.90488 1.86975 1.92716 1.84674 2.09976 2.16548 2.08451 1.66617 1.66682 1.66588 2.04674 2.03825 2.05276 2.05667 2.00455 2.04743 2.04679 2.05027 2.05113 2.00453 2.04617 2.03839 2.05314 2.05641 2.00476 1.66496 1.66588 1.66539 3.14701 3.19450 -0.02895 -3.05194 3.11682 0.09383 -0.15939 2.97766 -2.12265 0.00500 2.11475 1.02256 -3.13297 -1.02322 0.41345 2.56971 -1.71274 -2.83836 -0.68210 1.31864 -0.07806 -3.11535 -0.62128 1.47813 -2.79153 -2.78409 -0.68468 1.32884 1.47789 -2.70588 -0.69236 0.45244 -1.66930 2.61081 -2.78520 1.37625 -0.62682 1.29905 -1.18230 -1.05815 2.74368 -2.73417 1.06767 -1.25941 1.23589 1.05467 -2.73321 2.73154 -1.05634 -1.28735 1.19375 2.73514 -1.06694 1.05886 -2.74322 1.04928 2.72458 -2.71444 -1.03914 -1.05121 -2.72695 2.72546 1.04972 -2.72333 -1.04842 1.03976 2.71467 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.50593 2.49864 4.18127 2.90204 2.06558 2.52098 2.91650 2.08069 2.09311 2.90672 2.06954 2.09328 2.08105 2.85851 2.86234 2.85967 2.97330 2.86068 2.06730 2.06744 2.86332 2.06772 2.06771 2.85994 2.06731 2.06746 2.28861 1.90390 2.09067 1.95395 2.21594 2.10723 2.16431 1.99992 1.91947 1.86609 1.90720 1.91520 1.84975 2.00060 2.20333 2.07470 1.99872 1.91022 1.90488 1.86975 1.92716 1.84674 2.09976 2.16548 2.08451 1.66617 1.66682 1.66588 2.04674 2.03825 2.05276 2.05667 2.00455 2.04743 2.04679 2.05027 2.05113 2.00453 2.04617 2.03839 2.05314 2.05641 2.00476 1.66496 1.66588 1.66539 3.14701 3.19450 -0.02895 -3.05194 3.11682 0.09383 -0.15939 2.97766 -2.12266 0.00499 2.11474 1.02256 -3.13298 -1.02323 0.41345 2.56971 -1.71274 -2.83836 -0.68210 1.31864 -0.07806 -3.11535 -0.62128 1.47813 -2.79153 -2.78409 -0.68468 1.32884 1.47789 -2.70588 -0.69236 0.45244 -1.66930 2.61081 -2.78520 1.37626 -0.62682 1.29905 -1.18230 -1.05815 2.74368 -2.73417 1.06767 -1.25941 1.23589 1.05467 -2.73321 2.73154 -1.05634 -1.28735 1.19375 2.73514 -1.06694 1.05886 -2.74322 1.04928 2.72458 -2.71444 -1.03914 -1.05121 -2.72695 2.72546 1.04972 -2.72333 -1.04842 1.03976 2.71467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000006 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.730476e-14 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 1 1 1 2 2 3 4 4 4 6 6 7 7 13 13 13 13 14 14 14 15 15 15 16 16 16 2 3 13 4 5 6 7 8 9 7 10 11 12 14 15 16 17 17 18 19 17 20 21 17 22 23 1.3261 1.3222 2.2126 1.5357 1.0931 1.334 1.5433 1.1011 1.1076 1.5382 1.0952 1.1077 1.1012 1.5127 1.5147 1.5133 1.5734 1.5138 1.094 1.094 1.5152 1.0942 1.0942 1.5134 1.094 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 2 7 7 8 3 3 7 4 4 4 6 6 11 1 1 1 14 14 15 13 13 17 17 18 13 13 17 17 20 13 13 17 17 22 14 14 15 1 1 1 2 2 2 3 4 4 4 4 4 4 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 17 17 17 3 13 13 4 5 5 6 7 8 9 8 9 9 7 10 10 6 11 12 11 12 12 14 15 16 15 16 16 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 15 16 16 131.1277 109.0852 119.7868 111.9529 126.964 120.7355 124.0057 114.5868 109.9778 106.919 109.2743 109.7329 105.9828 114.626 126.2417 118.8713 114.5181 109.4473 109.1415 107.1287 110.4182 105.8104 120.3073 124.073 119.4339 95.4646 95.5017 95.4477 117.2696 116.7831 117.6145 117.8385 114.8524 117.3094 117.2724 117.472 117.5211 114.8513 117.2371 116.7909 117.6365 117.8236 114.8645 95.3952 95.4478 95.4201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 1 13 17 18 -1 180.3105 -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 3 3 13 13 2 13 2 2 2 3 3 3 1 1 1 5 5 5 1 1 2 2 2 8 8 8 9 9 9 3 3 3 10 10 10 1 1 15 15 16 16 1 1 14 14 16 16 1 1 14 14 15 15 18 18 19 19 20 20 21 21 22 22 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 2 3 3 13 13 13 13 13 13 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 4 5 4 5 6 6 14 15 16 14 15 16 7 8 9 7 8 9 7 10 6 11 12 6 11 12 6 11 12 4 11 12 4 11 12 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 23 15 16 15 16 14 16 14 16 14 15 14 -1.6586 -174.8632 178.5805 5.3759 -9.1322 170.6074 -121.6191 0.2863 121.166 58.5884 -179.5062 -58.6264 23.6891 147.2335 -98.1328 -162.6258 -39.0815 75.5522 -4.4726 -178.4964 -35.5966 84.6908 -159.943 -159.5166 -39.2292 76.1369 84.677 -155.0357 -39.6695 25.9227 -95.6438 149.5886 -159.5799 78.8536 -35.914 74.4301 -67.7408 -60.6277 157.2014 -156.6564 61.1728 -72.1591 70.8115 60.4282 -156.6012 156.5057 -60.5237 -73.7599 68.397 156.712 -61.1311 60.668 -157.1751 60.1191 156.1068 -155.5258 -59.5381 -60.2298 -156.2426 156.1572 60.1443 -156.0354 -60.0702 59.5739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 225 A 214 A 214 359 225 39 39 545.1918095898 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0131619670 0.000000 1.326082 0.000000 1.322225 2.411079 0.000000 2.374762 1.535696 2.803015 0.000000 2.167133 1.093060 3.409868 2.295415 0.000000 2.345416 2.947242 1.334046 2.591936 4.039637 0.000000 2.732953 2.590856 2.419863 1.543344 3.585710 1.538169 0.000000 3.243551 2.173954 3.782471 1.101053 2.558823 3.498772 2.171653 0.000000 2.923136 2.138979 3.284869 1.107625 2.710931 3.050576 2.182449 1.763734 0.000000 3.364666 4.041967 2.169441 3.570099 5.134218 1.095151 2.278606 4.413247 3.923469 0.000000 3.206661 3.046197 2.949851 2.178836 3.948076 2.143977 1.107717 2.380694 3.062491 2.715738 0.000000 3.720341 3.497246 3.291847 2.170079 4.426749 2.181878 1.101242 2.605328 2.385517 2.527797 1.761955 0.000000 2.212635 2.927972 3.090429 4.386291 2.970796 4.374246 4.924300 5.064448 4.840171 5.244729 5.239278 5.932097 0.000000 3.249907 4.076412 3.828526 5.445324 4.123248 5.148891 5.935689 6.248303 5.672270 5.879214 6.411872 6.846610 1.512658 0.000000 3.308371 3.494836 4.426569 5.028928 3.027471 5.628037 5.887563 5.482852 5.435565 6.584908 6.150485 6.885008 1.514686 2.240267 0.000000 3.236756 4.063034 3.812319 5.444256 4.156685 5.052296 5.726548 6.042025 6.072512 5.780398 5.807936 6.790455 1.513270 2.239877 2.240418 0.000000 3.784895 4.422493 4.568148 5.920899 4.248024 5.879693 6.489636 6.532308 6.341389 6.679296 6.750581 7.504005 1.573402 1.513807 1.515206 1.513413 0.000000 3.660221 4.268357 4.323053 5.584992 4.183514 5.574201 6.254326 6.387606 5.613060 6.336855 6.861100 7.077457 2.236355 1.093967 2.537378 3.250424 2.241341 0.000000 3.596912 4.654628 3.799717 5.886253 4.909455 5.088583 6.118722 6.780050 6.116392 5.642705 6.599969 6.990275 2.230812 1.094044 3.250317 2.535702 2.243957 1.843834 0.000000 3.717001 3.693580 4.885309 5.164215 3.055777 6.041057 6.209516 5.608819 5.365954 7.026696 6.609287 7.119193 2.238816 2.537019 1.094190 3.250864 2.241150 2.339173 3.630513 0.000000 3.705773 3.679271 4.873302 5.161099 3.090617 5.971783 6.043599 5.417276 5.713112 6.957232 6.130363 7.072696 2.238388 3.250753 1.094186 2.537284 2.241708 3.631119 4.182064 1.844129 0.000000 3.637186 4.243219 4.295052 5.581710 4.243745 5.405373 5.877573 6.004266 6.345727 6.163562 5.768671 6.974329 2.236537 3.250359 2.537451 1.093972 2.241240 4.182495 3.629202 3.631199 2.339398 0.000000 3.585056 4.642899 3.783283 5.885776 4.939164 4.987201 5.907802 6.582698 6.505385 5.535821 5.989133 6.933532 2.231461 2.535665 3.250427 1.094055 2.243441 3.629180 2.336177 4.182098 3.630780 1.843971 0.000000 C11H12 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;16;17;5;8;9;10;11;12;18;19;20;21;22;23/rA:23nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.612,-.0625,-.1003;-1.0784,1.1774,-.0411;-1.2376,-1.2234,-.1962;-2.6104,1.2197,-.1382;-.493,2.1005,-.0398;-2.5584,-1.371,-.0798;-3.3171,-.0845,.2878;-3.0023,2.0573,.4595;-2.8603,1.4536,-1.1916;-3.1112,-2.3151,-.1297;-3.4527,-.0885,1.3872;-4.3319,-.1016,-.1397;1.5979,-.0096,-.004;2.4252,-.6039,-1.1223;2.4118,1.2621,.1173;2.3115,-.7438,1.1103;3.1689,-.0497,.0741;2.4801,-.0411,-2.0588;2.3857,-1.6908,-1.2407;2.4693,1.9074,-.7644;2.3736,1.7925,1.0736;2.2666,-.302,2.1101;2.2678,-1.8367,1.0879; 2.7515456 0.6117865 0.5541856 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 1 open 1 1 1 -425.633481228745 -425.633481229 1 0.2375 4.207159106390e+02 -2.073567277480e+03 6.820392379896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118402 LenY= 3221067336 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. Fock matrices will be formed incrementally for 20 cycles. 0.2375 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.90D-14 1.39D-09 XBig12= 2.18D+02 7.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.90D-14 1.39D-09 XBig12= 3.84D+01 1.98D+00. 69 vectors produced by pass 2 Test12= 1.90D-14 1.39D-09 XBig12= 1.42D+00 2.92D-01. 69 vectors produced by pass 3 Test12= 1.90D-14 1.39D-09 XBig12= 3.74D-02 5.43D-02. 69 vectors produced by pass 4 Test12= 1.90D-14 1.39D-09 XBig12= 6.23D-04 3.86D-03. 69 vectors produced by pass 5 Test12= 1.90D-14 1.39D-09 XBig12= 6.97D-06 3.24D-04. 69 vectors produced by pass 6 Test12= 1.90D-14 1.39D-09 XBig12= 4.90D-08 2.78D-05. 40 vectors produced by pass 7 Test12= 1.90D-14 1.39D-09 XBig12= 3.54D-10 2.86D-06. 10 vectors produced by pass 8 Test12= 1.90D-14 1.39D-09 XBig12= 2.51D-12 1.95D-07. 3 vectors produced by pass 9 Test12= 1.90D-14 1.39D-09 XBig12= 2.06D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 536 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.684 21.959 123.897 1.222 1.218 84.325 185.130 22.430 150.065 1.604 2.615 98.973 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H C C H H H H H C C C C C H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 -0.16238 0.05077 0.26311 -0.02795 -0.00523 -0.01608 0.02634 0.00071 0.00249 0.00389 -0.00255 -0.00010 -0.03201 0.00004 0.00025 0.00002 -0.08235 0.00004 0.00008 -0.00020 -0.00019 0.00004 0.00008 -91.27044 28.53933 147.89273 -15.70975 -11.69078 -9.04086 14.80580 1.57948 5.56714 8.70483 -5.70711 -0.23258 -17.99211 0.02378 0.14222 0.01368 -46.28728 0.08693 0.17493 -0.43645 -0.42267 0.09584 0.17361 -32.56756 10.18354 52.77180 -5.60563 -4.17156 -3.22600 5.28308 0.56360 1.98650 3.10610 -2.03644 -0.08299 -6.42003 0.00849 0.05075 0.00488 -16.51645 0.03102 0.06242 -0.15574 -0.15082 0.03420 0.06195 -30.44454 9.51970 49.33170 -5.24021 -3.89962 -3.01571 4.93868 0.52686 1.85700 2.90362 -1.90369 -0.07758 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