Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0534,-.3471,2.1453;-.8485,-1.4233,1.9358;-.6468,.6902,2.7926;1.0582,-.8144,3.0194;.59,.1451,.9029;1.2728,-.4557,.523;2.3123,-.145,-2.9402;-3.9137,.1148,1.1539;-.1456,-4.8383,-.844;1.2543,3.2266,.9299;2.499,.8513,-3.1349;1.5692,1.3257,-3.2624;3.6402,1.9264,-1.1422;4.1286,1.2536,-.628;2.9559,1.2665,-2.3101;2.9786,2.2608,-.5003;-.2149,-4.0568,-.2852;-1.0811,-4.1403,.1816;-3.7799,-.8393,1.3137;-2.8593,-.9224,1.5874;1.9462,2.5447,.9632;1.4515,1.6978,.9455;-.4557,4.0707,.6317;-1.1774,3.8274,1.2632;-.724,4.8972,.2185;-4.1542,1.8441,.6153;-5.0754,2.1238,.6233;-3.9196,1.7244,-.33;2.5506,-1.5041,-.0207;2.4367,-2.3164,.5243;3.3834,-1.0649,.2566;4.6673,.0383,.64;5.5754,-.2518,.7716;4.3862,.47,1.4812;-2.6116,-4.1191,.9355;-2.4623,-3.5932,1.7284;-3.1156,-3.5342,.3593;-2.3594,3.1422,2.2625;-1.8648,2.3805,2.5869;-3.0137,2.751,1.6489;3.6403,1.2802,2.823;3.0313,.6053,3.1424;3.0692,1.8838,2.3143;-1.7691,.4755,-4.3473;-2.3749,.785,-3.6521;-1.5168,-.4047,-4.0497;2.0292,-1.5813,-2.6289;2.3177,-1.6419,-1.6851;1.0602,-1.6558,-2.5577;1.9185,-3.7087,1.4216;1.5608,-3.2979,2.215;1.1326,-3.9047,.8701;-3.4806,-1.4773,-1.3746;-3.5914,-1.3318,-.4123;-2.5312,-1.6652,-1.4919;-.76,1.863,-.9239;-.6872,2.7043,-.418;-.3372,1.1898,-.3587;-3.2315,1.2108,-1.9206;-3.3533,.2469,-1.7652;-2.3367,1.4076,-1.569;.3079,1.9961,-3.3698;-.3526,1.4428,-3.843;-.0354,2.0113,-2.4429;-.686,-1.7855,-1.7146;-.4959,-2.6242,-1.2351;-.4783,-1.0974,-1.0717; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3417.4179427347 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.964e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.532 sec Total time needed 0.590 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0534,-.3471,2.1453;-.8485,-1.4233,1.9358;-.6468,.6902,2.7926;1.0582,-.8144,3.0194;.59,.1451,.9029;1.2728,-.4557,.523;2.3123,-.145,-2.9402;-3.9137,.1148,1.1539;-.1456,-4.8383,-.844;1.2543,3.2266,.9299;2.499,.8513,-3.1349;1.5692,1.3257,-3.2624;3.6402,1.9264,-1.1422;4.1286,1.2536,-.628;2.9559,1.2665,-2.3101;2.9786,2.2608,-.5003;-.2149,-4.0568,-.2852;-1.0811,-4.1403,.1816;-3.7799,-.8393,1.3137;-2.8593,-.9224,1.5874;1.9462,2.5447,.9632;1.4515,1.6978,.9455;-.4557,4.0707,.6317;-1.1774,3.8274,1.2632;-.724,4.8972,.2185;-4.1542,1.8441,.6153;-5.0754,2.1238,.6233;-3.9196,1.7244,-.33;2.5506,-1.5041,-.0207;2.4367,-2.3164,.5243;3.3834,-1.0649,.2566;4.6673,.0383,.64;5.5754,-.2518,.7716;4.3862,.47,1.4812;-2.6116,-4.1191,.9355;-2.4623,-3.5932,1.7284;-3.1156,-3.5342,.3593;-2.3594,3.1422,2.2625;-1.8648,2.3805,2.5869;-3.0137,2.751,1.6489;3.6403,1.2802,2.823;3.0313,.6053,3.1424;3.0692,1.8838,2.3143;-1.7691,.4755,-4.3473;-2.3749,.785,-3.6521;-1.5168,-.4047,-4.0497;2.0292,-1.5813,-2.6289;2.3177,-1.6419,-1.6851;1.0602,-1.6558,-2.5577;1.9185,-3.7087,1.4216;1.5608,-3.2979,2.215;1.1326,-3.9047,.8701;-3.4806,-1.4773,-1.3746;-3.5914,-1.3318,-.4123;-2.5312,-1.6652,-1.4919;-.76,1.863,-.9239;-.6872,2.7043,-.418;-.3372,1.1898,-.3587;-3.2315,1.2108,-1.9206;-3.3533,.2469,-1.7652;-2.3367,1.4076,-1.569;.3079,1.9961,-3.3698;-.3526,1.4428,-3.843;-.0354,2.0113,-2.4429;-.686,-1.7855,-1.7146;-.4959,-2.6242,-1.2351;-.4783,-1.0974,-1.0717; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4717 GEPOL Volume 2739.8003 GEPOL Surface-area 2002.8375 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.0s -1926.11165646 3417.41794273 -5343.52959920 -9478.41207221 4134.88247301 -0.14471174 -3840.00171556 1913.89005909 2.00638574 120.999939300747 120.999939300747 241.999878601494 -124.375119883820 -10.908210230479 -135.283330114299 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 4.3163 9.4238 9.4128 9.4207 8.7985 0.5128 0.5016 0.5436 0.5253 0.5353 8.9237 0.4949 8.9333 0.5335 0.4979 0.5353 8.8914 0.5222 8.9297 0.5407 8.9293 0.5227 8.9022 0.5284 0.5300 8.8871 0.5256 0.5331 8.9383 0.5322 0.5262 8.8942 0.5255 0.5293 8.8696 0.5287 0.5346 8.9217 0.5448 0.5355 8.9026 0.5383 0.5381 8.8950 0.5472 0.5423 8.9315 0.5274 0.5408 8.9104 0.5388 0.5335 8.9455 0.5472 0.5503 8.9310 0.5300 0.5182 8.9380 0.5488 0.5353 8.9456 0.5369 0.5262 8.8984 0.5293 0.5412 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 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1.6264 0.7991 0.8074 1.6481 0.7837 0.8061 1.6496 0.8159 0.7810 1.6374 0.8010 0.8078 1.6400 0.7791 0.8033 1.5972 0.8228 0.8212 1.6656 0.8069 0.7848 1.6389 0.8266 0.8046 1.6188 0.8117 0.7997 1.6886 0.8025 0.7890 3.6847 0.9783 0.9892 0.9751 1.8585 0.7809 0.7806 0.8155 0.7591 0.8035 1.6484 0.7688 1.6301 0.8035 0.7747 0.8084 1.7090 0.7945 1.6096 0.7987 1.6593 0.7920 1.6825 0.8021 0.7645 1.7040 0.7599 0.8063 1.6572 0.8083 0.7986 1.6978 0.7607 0.8024 1.6869 0.7674 0.7803 1.6264 0.7991 0.8074 1.6481 0.7837 0.8061 1.6496 0.8159 0.7810 1.6374 0.8010 0.8078 1.6400 0.7791 0.8033 1.5972 0.8228 0.8212 1.6656 0.8069 0.7848 1.6389 0.8266 0.8046 1.6188 0.8117 0.7997 1.6886 0.8025 0.7890 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8663 0.8950 0.8963 0.9133 0.6190 0.1311 0.1038 0.1494 0.5340 0.2438 0.6855 0.1285 0.7580 0.7008 0.5082 0.5420 0.2591 0.6800 0.2305 0.6705 0.1232 0.1376 0.6309 0.1304 0.1476 0.1603 0.7290 0.1472 0.6449 0.1141 0.6294 0.7619 0.1574 0.1699 0.7585 0.6494 0.1288 0.1504 0.6383 0.6477 0.1534 0.1656 0.1445 0.7581 0.6360 0.1635 0.7565 0.7491 0.7392 0.6779 0.7531 0.6926 0.7018 0.7677 0.1493 0.1113 0.6453 0.6976 0.1093 0.7623 0.6725 0.6704 0.6934 0.1622 0.1238 0.6419 0.6684 0.1314 0.1534 0.6587 0.6656 0.6632 0.6419 0.6503 0.7447 0 1 0 2 0 3 0 4 4 5 4 21 4 57 5 28 6 10 6 46 7 18 7 25 8 16 9 20 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 53 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 42 43 44 43 45 43 62 44 58 46 47 46 48 48 64 49 50 49 51 52 53 52 54 52 59 54 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035379056 -1925.909462386514 -0.71760 0.55762 -0.15998 3.73600 -4.58749 -0.85149 -22.21665 22.15725 -0.05940 0.86842 2.20735 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0539,-.347,2.1455;-.8471,-1.4243,1.9378;-.6464,.6901,2.793;1.0598,-.8132,3.0187;.5893,.1449,.9024;1.2724,-.4556,.5226;2.3133,-.146,-2.9394;-3.9124,.1154,1.1548;-.1419,-4.8368,-.846;1.2543,3.2262,.9289;2.4981,.8505,-3.1349;1.5674,1.3231,-3.2621;3.6399,1.926,-1.1428;4.1286,1.253,-.6292;2.9542,1.2669,-2.3103;2.9791,2.2606,-.5002;-.2147,-4.0578,-.284;-1.0844,-4.1429,.1759;-3.7798,-.8386,1.315;-2.8593,-.9227,1.5886;1.9463,2.5446,.9631;1.452,1.6975,.9464;-.4551,4.0713,.6309;-1.1779,3.8277,1.2609;-.7219,4.8991,.2192;-4.1541,1.8449,.6163;-5.0756,2.1236,.6238;-3.9192,1.7244,-.3289;2.551,-1.5043,-.02;2.4369,-2.3157,.5262;3.3836,-1.0644,.257;4.6674,.0388,.6402;5.5752,-.2518,.7726;4.3862,.4713,1.4809;-2.6122,-4.1204,.9354;-2.4686,-3.5878,1.7249;-3.1133,-3.5408,.3509;-2.3581,3.1431,2.2625;-1.8645,2.3813,2.5883;-3.0126,2.7517,1.6491;3.6398,1.2797,2.824;3.0291,.6048,3.1398;3.071,1.8852,2.315;-1.7704,.4751,-4.3471;-2.3745,.7844,-3.6505;-1.5163,-.4047,-4.0498;2.0297,-1.5822,-2.6283;2.3187,-1.643,-1.6846;1.0607,-1.655,-2.5565;1.918,-3.7076,1.4235;1.5583,-3.2985,2.2169;1.1333,-3.9054,.871;-3.4803,-1.4784,-1.3734;-3.5898,-1.33,-.4113;-2.5309,-1.6658,-1.4915;-.7602,1.8636,-.9243;-.6903,2.7046,-.4172;-.3366,1.1908,-.3594;-3.2321,1.2105,-1.9198;-3.3544,.2468,-1.7636;-2.3366,1.4069,-1.5697;.3073,1.996,-3.3705;-.3542,1.4432,-3.843;-.0365,2.0138,-2.4438;-.6858,-1.7861,-1.714;-.4924,-2.6243,-1.2348;-.4792,-1.0974,-1.0715; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3417.2785889290 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.964e-02 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.129 sec Total time needed 0.187 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0539,-.347,2.1455;-.8471,-1.4243,1.9378;-.6464,.6901,2.793;1.0598,-.8132,3.0187;.5893,.1449,.9024;1.2724,-.4556,.5226;2.3133,-.146,-2.9394;-3.9124,.1154,1.1548;-.1419,-4.8368,-.846;1.2543,3.2262,.9289;2.4981,.8505,-3.1349;1.5674,1.3231,-3.2621;3.6399,1.926,-1.1428;4.1286,1.253,-.6292;2.9542,1.2669,-2.3103;2.9791,2.2606,-.5002;-.2147,-4.0578,-.284;-1.0844,-4.1429,.1759;-3.7798,-.8386,1.315;-2.8593,-.9227,1.5886;1.9463,2.5446,.9631;1.452,1.6975,.9464;-.4551,4.0713,.6309;-1.1779,3.8277,1.2609;-.7219,4.8991,.2192;-4.1541,1.8449,.6163;-5.0756,2.1236,.6238;-3.9192,1.7244,-.3289;2.551,-1.5043,-.02;2.4369,-2.3157,.5262;3.3836,-1.0644,.257;4.6674,.0388,.6402;5.5752,-.2518,.7726;4.3862,.4713,1.4809;-2.6122,-4.1204,.9354;-2.4686,-3.5878,1.7249;-3.1133,-3.5408,.3509;-2.3581,3.1431,2.2625;-1.8645,2.3813,2.5883;-3.0126,2.7517,1.6491;3.6398,1.2797,2.824;3.0291,.6048,3.1398;3.071,1.8852,2.315;-1.7704,.4751,-4.3471;-2.3745,.7844,-3.6505;-1.5163,-.4047,-4.0498;2.0297,-1.5822,-2.6283;2.3187,-1.643,-1.6846;1.0607,-1.655,-2.5565;1.918,-3.7076,1.4235;1.5583,-3.2985,2.2169;1.1333,-3.9054,.871;-3.4803,-1.4784,-1.3734;-3.5898,-1.33,-.4113;-2.5309,-1.6658,-1.4915;-.7602,1.8636,-.9243;-.6903,2.7046,-.4172;-.3366,1.1908,-.3594;-3.2321,1.2105,-1.9198;-3.3544,.2468,-1.7636;-2.3366,1.4069,-1.5697;.3073,1.996,-3.3705;-.3542,1.4432,-3.843;-.0365,2.0138,-2.4438;-.6858,-1.7861,-1.714;-.4924,-2.6243,-1.2348;-.4792,-1.0974,-1.0715; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4710 GEPOL Volume 2739.6962 GEPOL Surface-area 2002.8679 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.0s -1926.11156993 3417.27858893 -5343.39015886 -9478.12378128 4134.73362242 -0.14486261 -3839.99873654 1913.88716661 2.00638721 120.999943251095 120.999943251095 241.999886502190 -124.374900166450 -10.908149231314 -135.283049397764 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0541,-.3469,2.1456;-.8468,-1.4242,1.9381;-.6462,.6903,2.7931;1.0602,-.8128,3.0186;.5892,.145,.9023;1.2724,-.4554,.5226;2.3109,-.1462,-2.9396;-3.912,.1154,1.1561;-.1426,-4.8375,-.8464;1.2541,3.2264,.9284;2.4974,.8501,-3.1352;1.5678,1.3247,-3.2632;3.6394,1.9258,-1.1433;4.1285,1.2532,-.6295;2.9543,1.2659,-2.3107;2.9785,2.2602,-.5008;-.2138,-4.0577,-.2854;-1.0816,-4.1424,.1783;-3.7787,-.8387,1.3159;-2.8581,-.9221,1.5895;1.9463,2.545,.9627;1.4521,1.6978,.9457;-.4551,4.0719,.6301;-1.1761,3.8288,1.2624;-.7225,4.9,.2192;-4.1538,1.845,.6169;-5.0752,2.1237,.6245;-3.9189,1.7245,-.3283;2.5514,-1.5044,-.0189;2.4372,-2.3157,.5274;3.3839,-1.0644,.2581;4.6675,.0393,.6402;5.5753,-.2513,.7728;4.3858,.4708,1.4813;-2.6134,-4.1214,.93;-2.4722,-3.5891,1.7204;-3.1139,-3.5418,.345;-2.3575,3.1441,2.2625;-1.8638,2.3825,2.5884;-3.0118,2.7525,1.6491;3.6395,1.2798,2.8239;3.0288,.6048,3.1396;3.0705,1.8855,2.3154;-1.7707,.4748,-4.3466;-2.3756,.7836,-3.6504;-1.5167,-.4051,-4.0495;2.0306,-1.5826,-2.6274;2.3195,-1.6432,-1.6837;1.0617,-1.6567,-2.5558;1.9176,-3.7077,1.4246;1.5582,-3.2985,2.2182;1.1328,-3.9045,.8719;-3.4797,-1.4787,-1.3723;-3.5895,-1.3311,-.4102;-2.5302,-1.6659,-1.4903;-.761,1.8641,-.9243;-.6891,2.7057,-.4185;-.3373,1.1915,-.3592;-3.2326,1.2103,-1.9194;-3.3545,.2465,-1.7637;-2.3376,1.407,-1.5681;.3065,1.996,-3.3707;-.3546,1.4425,-3.8429;-.0364,2.0128,-2.4438;-.685,-1.7855,-1.7143;-.494,-2.6247,-1.2358;-.4784,-1.098,-1.0704; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3417.2830742784 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.964e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.126 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0541,-.3469,2.1456;-.8468,-1.4242,1.9381;-.6462,.6903,2.7931;1.0602,-.8128,3.0186;.5892,.145,.9023;1.2724,-.4554,.5226;2.3109,-.1462,-2.9396;-3.912,.1154,1.1561;-.1426,-4.8375,-.8464;1.2541,3.2264,.9284;2.4974,.8501,-3.1352;1.5678,1.3247,-3.2632;3.6394,1.9258,-1.1433;4.1285,1.2532,-.6295;2.9543,1.2659,-2.3107;2.9785,2.2602,-.5008;-.2138,-4.0577,-.2854;-1.0816,-4.1424,.1783;-3.7787,-.8387,1.3159;-2.8581,-.9221,1.5895;1.9463,2.545,.9627;1.4521,1.6978,.9457;-.4551,4.0719,.6301;-1.1761,3.8288,1.2624;-.7225,4.9,.2192;-4.1538,1.845,.6169;-5.0752,2.1237,.6245;-3.9189,1.7245,-.3283;2.5514,-1.5044,-.0189;2.4372,-2.3157,.5274;3.3839,-1.0644,.2581;4.6675,.0393,.6402;5.5753,-.2513,.7728;4.3858,.4708,1.4813;-2.6134,-4.1214,.93;-2.4722,-3.5891,1.7204;-3.1139,-3.5418,.345;-2.3575,3.1441,2.2625;-1.8638,2.3825,2.5884;-3.0118,2.7525,1.6491;3.6395,1.2798,2.8239;3.0288,.6048,3.1396;3.0705,1.8855,2.3154;-1.7707,.4748,-4.3466;-2.3756,.7836,-3.6504;-1.5167,-.4051,-4.0495;2.0306,-1.5826,-2.6274;2.3195,-1.6432,-1.6837;1.0617,-1.6567,-2.5558;1.9176,-3.7077,1.4246;1.5582,-3.2985,2.2182;1.1328,-3.9045,.8719;-3.4797,-1.4787,-1.3723;-3.5895,-1.3311,-.4102;-2.5302,-1.6659,-1.4903;-.761,1.8641,-.9243;-.6891,2.7057,-.4185;-.3373,1.1915,-.3592;-3.2326,1.2103,-1.9194;-3.3545,.2465,-1.7637;-2.3376,1.407,-1.5681;.3065,1.996,-3.3707;-.3546,1.4425,-3.8429;-.0364,2.0128,-2.4438;-.685,-1.7855,-1.7143;-.494,-2.6247,-1.2358;-.4784,-1.098,-1.0704; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4712 GEPOL Volume 2739.6534 GEPOL Surface-area 2002.8857 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.6s -1926.11167071 3417.28307428 -5343.39474499 -9478.14243138 4134.74768639 -0.14472320 -3840.00075755 1913.88908684 2.00638626 120.999946259034 120.999946259034 241.999892518068 -124.374821421595 -10.908138620355 -135.282960041950 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8665 0.8950 0.8962 0.9133 0.6192 0.1310 0.1038 0.1494 0.5339 0.2439 0.6856 0.1284 0.7580 0.7007 0.5083 0.5420 0.2591 0.6801 0.2304 0.6705 0.1231 0.1377 0.6310 0.1303 0.1476 0.1603 0.7290 0.1474 0.6451 0.1139 0.6294 0.7619 0.1574 0.1699 0.7585 0.6494 0.1287 0.1503 0.6383 0.6477 0.1533 0.1655 0.1446 0.7581 0.6361 0.1635 0.7565 0.7490 0.7393 0.6780 0.7529 0.6929 0.7018 0.7677 0.1494 0.1113 0.6454 0.6975 0.1094 0.7623 0.6726 0.6705 0.6934 0.1620 0.1238 0.6419 0.6686 0.1314 0.1533 0.6589 0.6655 0.6631 0.6420 0.6503 0.7447 0 1 0 2 0 3 0 4 4 5 4 21 4 57 5 28 6 10 6 46 7 18 7 25 8 16 9 20 10 11 10 14 11 61 12 13 12 14 12 15 13 31 15 20 16 17 16 51 16 65 17 34 18 19 18 53 20 21 20 42 22 23 22 24 22 56 23 37 25 26 25 27 25 39 27 58 28 29 28 30 28 47 29 49 30 31 31 32 31 33 33 40 34 35 34 36 37 38 37 39 40 41 40 42 43 44 43 45 43 62 44 58 46 47 46 48 48 64 49 50 49 51 52 53 52 54 52 59 54 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035376529 -1925.909498617563 -0.73018 0.56742 -0.16277 3.73705 -4.58433 -0.84728 -22.23202 22.15888 -0.07314 0.86586 2.20085 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0543,-.3466,2.1455;-.8466,-1.424,1.9379;-.6462,.6907,2.7927;1.0603,-.8121,3.0187;.5892,.1453,.9022;1.2724,-.4551,.5227;2.3121,-.1476,-2.9389;-3.9101,.1158,1.1582;-.14,-4.8375,-.8476;1.2542,3.2271,.9278;2.4962,.849,-3.1353;1.5659,1.322,-3.2627;3.6388,1.9257,-1.1443;4.1275,1.2528,-.6305;2.9533,1.2659,-2.3114;2.9781,2.2604,-.5017;-.2124,-4.0585,-.2856;-1.0807,-4.1438,.1771;-3.777,-.8383,1.318;-2.8565,-.922,1.5918;1.9463,2.5456,.9618;1.452,1.6985,.9448;-.4543,4.0732,.6302;-1.1764,3.8303,1.2613;-.7209,4.9012,.2187;-4.1529,1.8455,.6184;-5.0745,2.1239,.6264;-3.9187,1.7247,-.3269;2.5518,-1.5046,-.0174;2.4373,-2.3158,.5291;3.3843,-1.0645,.2597;4.6675,.0397,.6405;5.5753,-.2508,.7731;4.3861,.4719,1.4813;-2.6171,-4.1231,.9202;-2.4752,-3.5903,1.71;-3.1174,-3.5438,.3352;-2.3561,3.1456,2.263;-1.8619,2.3841,2.5882;-3.0112,2.754,1.6505;3.6388,1.2799,2.8239;3.0282,.6046,3.1392;3.0696,1.8854,2.3156;-1.7718,.4738,-4.3456;-2.3767,.7828,-3.6496;-1.5176,-.4059,-4.0483;2.0312,-1.5837,-2.6261;2.3202,-1.6441,-1.6825;1.0622,-1.6568,-2.5543;1.9169,-3.7073,1.4274;1.5573,-3.2977,2.2206;1.1323,-3.9044,.8747;-3.479,-1.4797,-1.3699;-3.5881,-1.3326,-.4076;-2.5297,-1.6671,-1.4888;-.7614,1.8654,-.9245;-.6891,2.707,-.4188;-.3379,1.1926,-.3597;-3.2331,1.2097,-1.9181;-3.3542,.2459,-1.7622;-2.3377,1.4069,-1.5681;.3057,1.9955,-3.3716;-.3561,1.4427,-3.8437;-.0374,2.0132,-2.4447;-.6846,-1.7861,-1.7135;-.4922,-2.6243,-1.2339;-.4778,-1.0973,-1.0711; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3417.2677509025 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.964e-02 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.121 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0543,-.3466,2.1455;-.8466,-1.424,1.9379;-.6462,.6907,2.7927;1.0603,-.8121,3.0187;.5892,.1453,.9022;1.2724,-.4551,.5227;2.3121,-.1476,-2.9389;-3.9101,.1158,1.1582;-.14,-4.8375,-.8476;1.2542,3.2271,.9278;2.4962,.849,-3.1353;1.5659,1.322,-3.2627;3.6388,1.9257,-1.1443;4.1275,1.2528,-.6305;2.9533,1.2659,-2.3114;2.9781,2.2604,-.5017;-.2124,-4.0585,-.2856;-1.0807,-4.1438,.1771;-3.777,-.8383,1.318;-2.8565,-.922,1.5918;1.9463,2.5456,.9618;1.452,1.6985,.9448;-.4543,4.0732,.6302;-1.1764,3.8303,1.2613;-.7209,4.9012,.2187;-4.1529,1.8455,.6184;-5.0745,2.1239,.6264;-3.9187,1.7247,-.3269;2.5518,-1.5046,-.0174;2.4373,-2.3158,.5291;3.3843,-1.0645,.2597;4.6675,.0397,.6405;5.5753,-.2508,.7731;4.3861,.4719,1.4813;-2.6171,-4.1231,.9202;-2.4752,-3.5903,1.71;-3.1174,-3.5438,.3352;-2.3561,3.1456,2.263;-1.8619,2.3841,2.5882;-3.0112,2.754,1.6505;3.6388,1.2799,2.8239;3.0282,.6046,3.1392;3.0696,1.8854,2.3156;-1.7718,.4738,-4.3456;-2.3767,.7828,-3.6496;-1.5176,-.4059,-4.0483;2.0312,-1.5837,-2.6261;2.3202,-1.6441,-1.6825;1.0622,-1.6568,-2.5543;1.9169,-3.7073,1.4274;1.5573,-3.2977,2.2206;1.1323,-3.9044,.8747;-3.479,-1.4797,-1.3699;-3.5881,-1.3326,-.4076;-2.5297,-1.6671,-1.4888;-.7614,1.8654,-.9245;-.6891,2.707,-.4188;-.3379,1.1926,-.3597;-3.2331,1.2097,-1.9181;-3.3542,.2459,-1.7622;-2.3377,1.4069,-1.5681;.3057,1.9955,-3.3716;-.3561,1.4427,-3.8437;-.0374,2.0132,-2.4447;-.6846,-1.7861,-1.7135;-.4922,-2.6243,-1.2339;-.4778,-1.0973,-1.0711; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4711 GEPOL Volume 2739.5514 GEPOL Surface-area 2002.8258 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.7s -1926.11163847 3417.26775090 -5343.37938938 -9478.10741382 4134.72802445 -0.14471931 -3840.00058973 1913.88895126 2.00638631 120.999947672568 120.999947672568 241.999895345135 -124.374925865298 -10.908124200958 -135.283050066256 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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48 64 49 50 49 51 52 53 52 54 52 59 54 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035376740 -1925.909463590885 -0.72841 0.56886 -0.15954 3.73537 -4.58025 -0.84488 -22.23354 22.15470 -0.07884 0.86342 2.19465 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0548,-.3456,2.1455;-.8455,-1.4234,1.9384;-.646,.6918,2.7925;1.0612,-.8099,3.0187;.5889,.1463,.9017;1.2725,-.454,.5232;2.3094,-.1507,-2.9379;-3.9049,.1165,1.1651;-.1292,-4.8369,-.8507;1.2541,3.2293,.924;2.4928,.8458,-3.1358;1.5635,1.32,-3.2645;3.6366,1.9249,-1.1471;4.126,1.253,-.633;2.9505,1.2636,-2.3128;2.9763,2.2603,-.5044;-.2076,-4.0604,-.2862;-1.0803,-4.1478,.1675;-3.7715,-.8375,1.3251;-2.8507,-.9211,1.5982;1.9462,2.5478,.9591;1.452,1.7008,.9432;-.4522,4.077,.6279;-1.1722,3.8349,1.2618;-.7184,4.9061,.2183;-4.1502,1.8467,.6233;-5.0719,2.1248,.632;-3.9174,1.7249,-.3221;2.5534,-1.5054,-.0123;2.438,-2.3153,.5357;3.3857,-1.0647,.2643;4.6676,.0418,.641;5.5752,-.2491,.7745;4.3857,.4734,1.4819;-2.6266,-4.1289,.8921;-2.4914,-3.5902,1.679;-3.1245,-3.5548,.2999;-2.3521,3.1515,2.2638;-1.8582,2.3903,2.5905;-3.0068,2.759,1.6516;3.6367,1.28,2.8244;3.0244,.6049,3.137;3.0691,1.8865,2.3157;-1.7761,.4706,-4.3432;-2.3799,.7801,-3.6463;-1.5211,-.4088,-4.0457;2.0335,-1.5866,-2.6219;2.3227,-1.6461,-1.6782;1.0645,-1.6609,-2.5499;1.9148,-3.7056,1.4365;1.5533,-3.2962,2.2289;1.1317,-3.9039,.8824;-3.4764,-1.4835,-1.3624;-3.5849,-1.3336,-.4005;-2.5269,-1.6693,-1.4819;-.7626,1.8687,-.9257;-.691,2.7104,-.42;-.3387,1.1961,-.3611;-3.2343,1.2076,-1.9143;-3.3553,.2443,-1.7566;-2.3389,1.4056,-1.5649;.3024,1.9935,-3.3745;-.3596,1.4392,-3.8446;-.0397,2.0136,-2.4476;-.6817,-1.786,-1.711;-.4896,-2.6246,-1.2321;-.4756,-1.0977,-1.0678; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3417.2190199376 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.965e-02 Time for diagonalization 0.056 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.107 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0548,-.3456,2.1455;-.8455,-1.4234,1.9384;-.646,.6918,2.7925;1.0612,-.8099,3.0187;.5889,.1463,.9017;1.2725,-.454,.5232;2.3094,-.1507,-2.9379;-3.9049,.1165,1.1651;-.1292,-4.8369,-.8507;1.2541,3.2293,.924;2.4928,.8458,-3.1358;1.5635,1.32,-3.2645;3.6366,1.9249,-1.1471;4.126,1.253,-.633;2.9505,1.2636,-2.3128;2.9763,2.2603,-.5044;-.2076,-4.0604,-.2862;-1.0803,-4.1478,.1675;-3.7715,-.8375,1.3251;-2.8507,-.9211,1.5982;1.9462,2.5478,.9591;1.452,1.7008,.9432;-.4522,4.077,.6279;-1.1722,3.8349,1.2618;-.7184,4.9061,.2183;-4.1502,1.8467,.6233;-5.0719,2.1248,.632;-3.9174,1.7249,-.3221;2.5534,-1.5054,-.0123;2.438,-2.3153,.5357;3.3857,-1.0647,.2643;4.6676,.0418,.641;5.5752,-.2491,.7745;4.3857,.4734,1.4819;-2.6266,-4.1289,.8921;-2.4914,-3.5902,1.679;-3.1245,-3.5548,.2999;-2.3521,3.1515,2.2638;-1.8582,2.3903,2.5905;-3.0068,2.759,1.6516;3.6367,1.28,2.8244;3.0244,.6049,3.137;3.0691,1.8865,2.3157;-1.7761,.4706,-4.3432;-2.3799,.7801,-3.6463;-1.5211,-.4088,-4.0457;2.0335,-1.5866,-2.6219;2.3227,-1.6461,-1.6782;1.0645,-1.6609,-2.5499;1.9148,-3.7056,1.4365;1.5533,-3.2962,2.2289;1.1317,-3.9039,.8824;-3.4764,-1.4835,-1.3624;-3.5849,-1.3336,-.4005;-2.5269,-1.6693,-1.4819;-.7626,1.8687,-.9257;-.691,2.7104,-.42;-.3387,1.1961,-.3611;-3.2343,1.2076,-1.9143;-3.3553,.2443,-1.7566;-2.3389,1.4056,-1.5649;.3024,1.9935,-3.3745;-.3596,1.4392,-3.8446;-.0397,2.0136,-2.4476;-.6817,-1.786,-1.711;-.4896,-2.6246,-1.2321;-.4756,-1.0977,-1.0678; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4711 GEPOL Volume 2739.3798 GEPOL Surface-area 2002.7829 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11167180 3417.21901994 -5343.33069173 -9478.01098251 4134.68029078 -0.14459440 -3840.00074246 1913.88907067 2.00638626 120.999964487727 120.999964487727 241.999928975454 -124.374803513860 -10.908041962919 -135.282845476779 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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44 43 45 43 62 44 58 46 47 46 48 48 64 49 50 49 51 52 53 52 54 52 59 54 64 55 56 55 57 55 60 55 63 58 59 58 60 61 62 61 63 64 65 64 66 -0.035376740 -1925.909482012811 -0.73556 0.57413 -0.16143 3.72857 -4.56538 -0.83681 -22.24353 22.14707 -0.09645 0.85768 2.18005 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0548,-.3456,2.1455;-.8455,-1.4234,1.9384;-.646,.6918,2.7925;1.0612,-.8099,3.0187;.5889,.1463,.9017;1.2725,-.454,.5232;2.3094,-.1507,-2.9379;-3.9049,.1165,1.1651;-.1292,-4.8369,-.8507;1.2541,3.2293,.924;2.4928,.8458,-3.1358;1.5635,1.32,-3.2645;3.6366,1.9249,-1.1471;4.126,1.253,-.633;2.9505,1.2636,-2.3128;2.9763,2.2603,-.5044;-.2076,-4.0604,-.2862;-1.0803,-4.1478,.1675;-3.7715,-.8375,1.3251;-2.8507,-.9211,1.5982;1.9462,2.5478,.9591;1.452,1.7008,.9432;-.4522,4.077,.6279;-1.1722,3.8349,1.2618;-.7184,4.9061,.2183;-4.1502,1.8467,.6233;-5.0719,2.1248,.632;-3.9174,1.7249,-.3221;2.5534,-1.5054,-.0123;2.438,-2.3153,.5357;3.3857,-1.0647,.2643;4.6676,.0418,.641;5.5752,-.2491,.7745;4.3857,.4734,1.4819;-2.6266,-4.1289,.8921;-2.4914,-3.5902,1.679;-3.1245,-3.5548,.2999;-2.3521,3.1515,2.2638;-1.8582,2.3903,2.5905;-3.0068,2.759,1.6516;3.6367,1.28,2.8244;3.0244,.6049,3.137;3.0691,1.8865,2.3157;-1.7761,.4706,-4.3432;-2.3799,.7801,-3.6463;-1.5211,-.4088,-4.0457;2.0335,-1.5866,-2.6219;2.3227,-1.6461,-1.6782;1.0645,-1.6609,-2.5499;1.9148,-3.7056,1.4365;1.5533,-3.2962,2.2289;1.1317,-3.9039,.8824;-3.4764,-1.4835,-1.3624;-3.5849,-1.3336,-.4005;-2.5269,-1.6693,-1.4819;-.7626,1.8687,-.9257;-.691,2.7104,-.42;-.3387,1.1961,-.3611;-3.2343,1.2076,-1.9143;-3.3553,.2443,-1.7566;-2.3389,1.4056,-1.5649;.3024,1.9935,-3.3745;-.3596,1.4392,-3.8446;-.0397,2.0136,-2.4476;-.6817,-1.786,-1.711;-.4896,-2.6246,-1.2321;-.4756,-1.0977,-1.0678; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1687 RIJ-ON(X) (HFX calculated with O(N)) on functions 1687 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 459 ENuc 3417.2190199376 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.965e-02 Time for diagonalization 0.056 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.127 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 403.79360959999985 AuxInfo=1/0/N:1,2,3,4,5;11;19;17;21;13;23;26;29;32;35;38;41;44;47;50;53;56;59;62;65/E:(2,3,4);;;;;;;;;;;;;;;;;;;;/CRV:1.4;1.3;;;;;;;;;;;;;;;;;;;/rA:67nB4FFFOHHHHHO3HOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s41;;s44;s44;;s47;s47;;s50;s50;;s53;s53;;s56;s56;;s59;s59;;s62;s62;;s65;s65;/rC:.0548,-.3456,2.1455;-.8455,-1.4234,1.9384;-.646,.6918,2.7925;1.0612,-.8099,3.0187;.5889,.1463,.9017;1.2725,-.454,.5232;2.3094,-.1507,-2.9379;-3.9049,.1165,1.1651;-.1292,-4.8369,-.8507;1.2541,3.2293,.924;2.4928,.8458,-3.1358;1.5635,1.32,-3.2645;3.6366,1.9249,-1.1471;4.126,1.253,-.633;2.9505,1.2636,-2.3128;2.9763,2.2603,-.5044;-.2076,-4.0604,-.2862;-1.0803,-4.1478,.1675;-3.7715,-.8375,1.3251;-2.8507,-.9211,1.5982;1.9462,2.5478,.9591;1.452,1.7008,.9432;-.4522,4.077,.6279;-1.1722,3.8349,1.2618;-.7184,4.9061,.2183;-4.1502,1.8467,.6233;-5.0719,2.1248,.632;-3.9174,1.7249,-.3221;2.5534,-1.5054,-.0123;2.438,-2.3153,.5357;3.3857,-1.0647,.2643;4.6676,.0418,.641;5.5752,-.2491,.7745;4.3857,.4734,1.4819;-2.6266,-4.1289,.8921;-2.4914,-3.5902,1.679;-3.1245,-3.5548,.2999;-2.3521,3.1515,2.2638;-1.8582,2.3903,2.5905;-3.0068,2.759,1.6516;3.6367,1.28,2.8244;3.0244,.6049,3.137;3.0691,1.8865,2.3157;-1.7761,.4706,-4.3432;-2.3799,.7801,-3.6463;-1.5211,-.4088,-4.0457;2.0335,-1.5866,-2.6219;2.3227,-1.6461,-1.6782;1.0645,-1.6609,-2.5499;1.9148,-3.7056,1.4365;1.5533,-3.2962,2.2289;1.1317,-3.9039,.8824;-3.4764,-1.4835,-1.3624;-3.5849,-1.3336,-.4005;-2.5269,-1.6693,-1.4819;-.7626,1.8687,-.9257;-.691,2.7104,-.42;-.3387,1.1961,-.3611;-3.2343,1.2076,-1.9143;-3.3553,.2443,-1.7566;-2.3389,1.4056,-1.5649;.3024,1.9935,-3.3745;-.3596,1.4392,-3.8446;-.0397,2.0136,-2.4476;-.6817,-1.786,-1.711;-.4896,-2.6246,-1.2321;-.4756,-1.0977,-1.0678; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 4711 GEPOL Volume 2739.3798 GEPOL Surface-area 2002.7829 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1926.11166118 3417.21901994 -5343.33068111 -9478.01042123 4134.67974011 -0.14459360 -3840.00001492 1913.88835374 2.00638664 120.999964486379 120.999964486379 241.999928972759 -124.374783385396 -10.908040999944 -135.282824385340 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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